@article{shi_smith_santiso_gubbins_2023, title={A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges}, volume={158}, ISSN={["1089-7690"]}, DOI={10.1063/5.0132487}, abstractNote={The pressure tensor (equivalent to the negative stress tensor) at both microscopic and macroscopic levels is fundamental to many aspects of engineering and science, including fluid dynamics, solid mechanics, biophysics, and thermodynamics. In this Perspective, we review methods to calculate the microscopic pressure tensor. Connections between different pressure forms for equilibrium and nonequilibrium systems are established. We also point out several challenges in the field, including the historical controversies over the definition of the microscopic pressure tensor; the difficulties with many-body and long-range potentials; the insufficiency of software and computational tools; and the lack of experimental routes to probe the pressure tensor at the nanoscale. Possible future directions are suggested.}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Shi, Kaihang and Smith, Edward R. and Santiso, Erik E. and Gubbins, Keith E.}, year={2023}, month={Jan} }
 @article{an_addington_long_rotnicki_sliwinska-bartkowiak_thommes_gubbins_2023, title={The Nanoscale Wetting Parameter and Its Role in Interfacial Phenomena: Phase Transitions in Nanopores}, volume={39}, ISSN={["1520-5827"]}, DOI={10.1021/acs.langmuir.3c01925}, abstractNote={Through analysis of the statistical mechanical equations for a thin adsorbed film (gas, liquid, or solid) on a solid substrate or confined within a pore, it is possible to express the equilibrium thermodynamic properties of the film as a function of just two dimensionless parameters: a nanoscale wetting parameter, αw, and pore width, H*. The wetting parameter, αw, is defined in terms of molecular parameters for the adsorbed film and substrate and so is applicable at the nanoscale and for films of any phase. The main assumptions in the treatment are that (a) the substrate structure is not significantly affected by the adsorbed layer and (b) the diameter of the adsorbate molecules is not very small compared to the spacing of atoms in the solid substrate. We show that different surface geometries of the substrate (e.g., slit, cylindrical, and spherical pores) and various models of wall heterogeneity can be accounted for through a well-defined correction to the wetting parameter; no new dimensionless variables are introduced. Experimental measurements are reported for contact angles for various liquids on several planar substrates and are shown to be closely correlated with the nanoscale wetting parameter. We apply this approach to phase separation in nanopores of various geometries. Molecular simulation results for the phase diagram in confinement, obtained by the flat histogram Monte Carlo method, are reported and are shown to be closely similar to experimental results for capillary condensation, melting, and the triple point. The value of the wetting parameter, αw, is shown to determine the qualitative behavior (e.g., increase vs decrease in the melting temperature, capillary condensation vs evaporation), whereas the pore width determines the magnitude of the confinement effect. The triple point temperature and pressure for the confined phase are always lower than those for the bulk phase for all cases studied.}, number={51}, journal={LANGMUIR}, author={An, Rong and Addington, Cody K. and Long, Yun and Rotnicki, Konrad and Sliwinska-Bartkowiak, Malgorzata and Thommes, Matthias and Gubbins, Keith E.}, year={2023}, month={Dec}, pages={18730–18745} }
 @article{shi_santiso_gubbins_2021, title={Can we define a unique microscopic pressure in inhomogeneous fluids?}, volume={154}, ISSN={["1089-7690"]}, DOI={10.1063/5.0044487}, abstractNote={The estimation of a microscopic pressure tensor in an adsorbed thin film on a planar surface remains a challenge in both experiment and theory. While the normal pressure is well-defined for a planar surface, the tangential pressure at a point is not uniquely defined at the nanoscale. We report a new method that allows us to calculate the local pressure tensor and its spatial integral using an arbitrary contour definition of the “virial-route” local pressure tensor. We show that by integrating the local tangential pressure over a small region of space, roughly the range of the intermolecular forces, it is possible to define a coarse-grained tangential pressure that appears to be unique and free from ambiguities in the definition of the local pressure tensor. We support our argument by presenting the results for more than ten types of contour definitions of the local pressure tensor. By defining the coarse-grained tangential pressure, we can also find the effective thickness of the adsorbed layer and, in the case of a porous material, the statistical pore width. The coarse-grained in-layer and in-pore tangential pressures are determined for Lennard-Jones argon adsorbed in realistic carbon slit pores, providing a better understanding of the pressure enhancement for strongly wetting systems.}, number={8}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Shi, Kaihang and Santiso, Erik E. and Gubbins, Keith E.}, year={2021}, month={Feb} }
 @article{schoen_evans_gubbins_rabe_thommes_jackson_2021, title={Gerhard Findenegg (1938-2019)}, volume={7}, ISSN={["1362-3028"]}, DOI={10.1080/00268976.2021.1953272}, abstractNote={On 12 December 2019, our colleague and friend Professor Dr. Gerhard H. Findenegg (cf. Figure 1) passed away after just having completed the eighty-first year of his life. He leaves behind his wife ...}, journal={MOLECULAR PHYSICS}, author={Schoen, Martin and Evans, Robert and Gubbins, Keith E. and Rabe, Juergen P. and Thommes, Matthias and Jackson, George}, year={2021}, month={Jul} }
 @article{shi_santiso_gubbins_2020, title={Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces}, volume={36}, ISSN={["0743-7463"]}, DOI={10.1021/acs.langmuir.9b03633}, abstractNote={We present a conformal sites theory for a solid substrate whose surface is both geometrically and energetically heterogeneous, and that interacts with an adsorbed film. The theory is based on a perturbation expansion for the grand potential of a real system with a rough surface about that of a reference system with an ideal reference surface, thus mapping the real system onto a much simpler interfacial system. The expansion is in powers of the intermolecular potential parameters, and leads to mixing rules for the potential parameters of the reference system. Grand canonical Monte Carlo (GCMC) simulations for the adsorption of argon at 87.3 K, carbon dioxide at 273 K and water vapor at 298 K on heterogeneous carbon surfaces are investigated to explore the limits of applicability of the theory. Simulation results indicate that the theory works well with typical asymmetry of the potential parameters in the force field. However, care should be taken when applying the theory to strongly associating fluids, and in the low-pressure region where the active surface sites play an important role. The conformal sites theory can be used to predict the adsorption properties, and to characterize the solid substrate by taking advantage of the corresponding states principle. Other possible applications are also discussed.}, number={7}, journal={LANGMUIR}, author={Shi, Kaihang and Santiso, Erik E. and Gubbins, Keith E.}, year={2020}, month={Feb}, pages={1822–1838} }
 @article{qiao_yu_song_zhao_xu_zhao_gubbins_2020, title={Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning}, volume={36}, ISSN={["0743-7463"]}, DOI={10.1021/acs.langmuir.0c01160}, abstractNote={Geometrical confinement has a large impact on gas solubilities in nanoscale pores. This phenomenon is closely associated with heterogeneous catalysis, shale gas extraction, phase separation, etc. Whereas several experimental and theoretical studies have been conducted which provide meaningful insights into the over-solubility and under-solubility of different gases in confined solvents, the microscopic mechanism for regulating the gas solubility remains unclear. Here, we report a hybrid theoretical study for unraveling the regulation mechanism by combining classical density functional theory (CDFT) with machine learning (ML). Specifically, CDFT is employed to predict the solubility of argon in various solvents confined in nanopores of different types and pore widths, and these case studies then supply a valid training set to ML for further investigation. Finally, the dominant parameters that affect the gas solubility are identified, and a criterion is obtained to determine whether a confined gas-solvent system is enhance-beneficial or reduce-beneficial. Our findings provide theoretical guidance for predicting and regulating gas solubilities in nanopores. In addition, the hybrid method proposed in this work sets up a feasible platform for investigating complex interfacial systems with multiple controlling parameters.}, number={29}, journal={LANGMUIR}, author={Qiao, Chongzhi and Yu, Xiaochen and Song, Xianyu and Zhao, Teng and Xu, Xiaofei and Zhao, Shuangliang and Gubbins, Keith E.}, year={2020}, month={Jul}, pages={8527–8536} }
 @article{shi_shen_santiso_gubbins_2020, title={Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube}, volume={16}, ISSN={["1549-9626"]}, DOI={10.1021/acs.jctc.0c00607}, abstractNote={The microscopic pressure tensor plays an important role in understanding the mechanical stability, transport, and high-pressure phenomena of confined phases. The lack of an exact formulation to account for the long-range Coulombic contribution to the local pressure tensor in cylindrical geometries prevents the characterization of molecular fluids confined in cylindrical pores. To address this problem, we first derive the local cylindrical pressure tensor for Lennard-Jones fluids based on the Harasima (H) definition, which is expected to be compatible with the Ewald summation method. The test of the H-definition pressure equations in a homogeneous system shows that the radial and azimuthal pressure have unphysical radial dependence near the origin, while the axial pressure gives physically meaningful values. We propose an alternative contour definition that is more appropriate for cylindrical geometry, and show that it leads to physically realistic results for all three pressure tensor components. With this definition, the radial and azimuthal pressures are of Irving-Kirkwood (IK) type, and the axial pressure is of Harasima type. Due to the practical interest in the axial pressure, we develop a Harasima/Ewald (H/E) method for calculating the long-range Coulombic contribution to the local axial pressure for rigid molecules. As an application, the axial pressure profile of water inside and outside a (20,20) single-wall carbon nanotube is determined. The H/E method is compared to the IK method, which assumes a spherically truncated Coulombic potential. Detailed analysis of the axial pressure profile by both methods shows that the water confined in the nanotube is in a stretched state overall in the axial direction.}, number={9}, journal={JOURNAL OF CHEMICAL THEORY AND COMPUTATION}, author={Shi, Kaihang and Shen, Yifan and Santiso, Erik E. and Gubbins, Keith E.}, year={2020}, month={Sep}, pages={5548–5561} }
 @article{long_palmer_coasne_shi_sliwinska-bartkowiak_gubbins_2020, title={Reply to the 'Comment on "Pressure enhancement in carbon nanopores: a major confinement effect"' by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K}, volume={22}, ISSN={["1463-9084"]}, DOI={10.1039/c9cp04289j}, abstractNote={By calculating the unique effective tangential pressure and discussing recent evidence from experiment and simulations, we show that the high pressure and strong compression in adsorbed layers for wetting systems on carbon are significant.}, number={17}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Long, Yun and Palmer, Jeremy C. and Coasne, Benoit and Shi, Kaihang and Sliwinska-Bartkowiak, Malgorzata and Gubbins, Keith E.}, year={2020}, month={May}, pages={9826–9830} }
 @article{hijes_shi_noya_santiso_gubbins_sanz_vega_2020, title={The Young-Laplace equation for a solid-liquid interface}, volume={153}, ISSN={["1089-7690"]}, DOI={10.1063/5.0032602}, abstractNote={The application of the Young–Laplace equation to a solid–liquid interface is considered. Computer simulations show that the pressure inside a solid cluster of hard spheres is smaller than the external pressure of the liquid (both for small and large clusters). This would suggest a negative value for the interfacial free energy. We show that in a Gibbsian description of the thermodynamics of a curved solid–liquid interface in equilibrium, the choice of the thermodynamic (rather than mechanical) pressure is required, as suggested by Tolman for the liquid–gas scenario. With this definition, the interfacial free energy is positive, and the values obtained are in excellent agreement with previous results from nucleation studies. Although, for a curved fluid–fluid interface, there is no distinction between mechanical and thermal pressures (for a sufficiently large inner phase), in the solid–liquid interface, they do not coincide, as hypothesized by Gibbs.}, number={19}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Hijes, P. and Shi, K. and Noya, E. G. and Santiso, E. E. and Gubbins, K. E. and Sanz, E. and Vega, C.}, year={2020}, month={Nov} }
 @article{shi_santiso_gubbins_2019, title={Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces}, volume={35}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/ACS.LANGMUIR.9B00440}, DOI={10.1021/ACS.LANGMUIR.9B00440}, abstractNote={Coarse-grained surface models with a low-dimension positional dependence have great advantages in simplifying the theoretical adsorption model and speeding up molecular simulations. In this work, we present a bottom-up strategy, developing a new two-dimensional (2D) coarse-grained surface model from the "bottom-level" atomistic model, for adsorption on highly heterogeneous surfaces with various types of defects. The corresponding effective solid-fluid potential consists of a 2D hard wall potential representing the structure of the surface and a one-dimensional (1D) effective area-weighted free-energy-averaged (AW-FEA) potential representing the energetic strength of the substrate-adsorbate interaction. Within the conventional free-energy-averaged (FEA) framework, an accessible-area-related parameter is introduced into the equation of the 1D effective solid-fluid potential, which allows us not only to obtain the energy information from the fully atomistic system but also to get the structural dependence of the potential on any geometric defect on the surface. Grand canonical Monte Carlo simulations are carried out for argon adsorption at 87.3 K to test the validity of the new 2D surface model against the fully atomistic system. We test four graphitic substrates with different levels of geometric roughness for the top layer, including the widely used reference solid substrate Cabot BP-280. The simulation results show that adding one more dimension to the traditional 1D surface model is essential for adsorption on the geometrically heterogeneous surfaces. In particular, the 2D surface model with the AW-FEA solid-fluid potential significantly improves the adsorption isotherm and density profile over the 1D surface model with the FEA solid-fluid potential over a wide range of pressure. The method to construct an effective solid-fluid potential for an energetically heterogeneous surface is also discussed.}, number={17}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Shi, Kaihang and Santiso, Erik E. and Gubbins, Keith E.}, year={2019}, month={Apr}, pages={5975–5986} }
 @article{jazdzewska_sliwinska-bartkowiak_domin_chudoba_beskrovnyi_neov_gubbins_2019, title={Structure of ice confined in carbon and silica nanopores}, volume={42}, ISSN={["0973-7669"]}, DOI={10.1007/s12034-019-1846-9}, abstractNote={In this work, water confined in silica and carbon nanopores has been examined. The purpose of this study is to describe the melting behaviour and structure of ice confined in silica nanopores, KIT-6 and ordered carbon nanopores, CMK-3, having pore diameters of 5.9 and 5.2 nm, respectively. To determine the melting temperature of ice inside the nanopores, we performed differential scanning calorimetry measurements of the systems studied. We found that the melting temperature of confined ice is reduced relative to the bulk melting point and this shift is 16 K for water confined in KIT-6 and 21 K for water confined in CMK-3. The structural properties of water at the interfaces were analysed by using the neutron diffraction method (ND). The ND measurements for all the systems studied, showed the features of both hexagonal ice, $$I_\mathrm{h}$$, and cubic ice, $$I_\mathrm{c}$$. However, we show that the ice confined in nanopores does not have a structure corresponding to the typical hexagonal form or the metastable cubic form. The ice confined in nanopores has a structure made up of cubic sequences interlaced with hexagonal sequences, which produce the stacking disordered ice (ice $$I_\mathrm{sd})$$.}, number={4}, journal={BULLETIN OF MATERIALS SCIENCE}, author={Jazdzewska, Monika and Sliwinska-Bartkowiak, Malgorzata and Domin, Kamila and Chudoba, Dorota M. and Beskrovnyi, Anatoly I. and Neov, Dimitr S. and Gubbins, Keith E.}, year={2019}, month={Aug} }
 @article{shi_gu_shen_srivastava_santiso_gubbins_2018, title={High-density equation of state for a two-dimensional Lennard-Jones solid}, volume={148}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.5029488}, DOI={10.1063/1.5029488}, abstractNote={We present a new equation of state for a two-dimensional Lennard-Jones (2D LJ-EOS) solid at high densities, ρ2D*≥0.9. The new 2D LJ-EOS is of analytic form, consisting of a zero-temperature contribution and vibrational contributions up to and including the second anharmonic term. A detailed analysis of all contributing terms is performed. Comparisons between the 2D LJ-EOS and Monte Carlo simulation results show that the 2D LJ-EOS is very accurate over a wide range of temperatures in the high-density region. A criterion to find the temperature range over which the 2D LJ-EOS is applicable at a certain density is derived. We also demonstrate an application of the equation of state to predict an effective tangential pressure for the adsorbed contact layer near the wall in a slit-pore system. Tangential pressures predicted by this “2D-route” are found to be in qualitative agreement with those found by the more traditional virial route of Irving and Kirkwood.}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Shi, Kaihang and Gu, Kai and Shen, Yifan and Srivastava, Deepti and Santiso, Erik E. and Gubbins, Keith E.}, year={2018}, month={May}, pages={174505} }
 @article{gubbins_gu_huang_long_mansell_santiso_shi_sliwinska-bartkowiak_srivastava_2018, title={Surface-Driven High-Pressure Processing}, volume={4}, ISSN={["2096-0026"]}, DOI={10.1016/j.eng.2018.05.004}, abstractNote={The application of high pressure favors many chemical processes, providing higher yields or improved rates in chemical reactions and improved solvent power in separation processes, and allowing activation barriers to be overcome through the increase in molecular energy and molecular collision rates. High pressures—up to millions of bars using diamond anvil cells—can be achieved in the laboratory, and lead to many new routes for chemical synthesis and the synthesis of new materials with desirable thermodynamic, transport, and electronic properties. On the industrial scale, however, high-pressure processing is currently limited by the cost of compression and by materials limitations, so that few industrial processes are carried out at pressures above 25 MPa. An alternative approach to high-pressure processing is proposed here, in which very high local pressures are generated using the surface-driven interactions from a solid substrate. Recent experiments and molecular simulations show that such interactions can lead to local pressures as high as tens of thousands of bars (1 bar = 1 × 105 Pa), and even millions of bars in some cases. Since the active high-pressure processing zone is inhomogeneous, the pressure is different in different directions. In many cases, it is the pressure in the direction parallel to the surface of the substrate (the tangential pressure) that is most greatly enhanced. This pressure is exerted on the molecules to be processed, but not on the solid substrate or the containing vessel. Current knowledge of such pressure enhancement is reviewed, and the possibility of an alternative route to high-pressure processing based on surface-driven forces is discussed. Such surface-driven high-pressure processing would have the advantage of achieving much higher pressures than are possible with traditional bulk-phase processing, since it eliminates the need for mechanical compression. Moreover, no increased pressure is exerted on the containing vessel for the process, thus eliminating concerns about materials failure.}, number={3}, journal={ENGINEERING}, author={Gubbins, Keith E. and Gu, Kai and Huang, Liangliang and Long, Yun and Mansell, J. Matthew and Santiso, Erik E. and Shi, Kaihang and Sliwinska-Bartkowiak, Malgorzata and Srivastava, Deepti}, year={2018}, month={Jun}, pages={311–320} }
 @article{addington_long_gubbins_2018, title={The pressure in interfaces having cylindrical geometry}, volume={149}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.5037054}, DOI={10.1063/1.5037054}, abstractNote={While much work has been reported on the statistical mechanics and molecular simulation of interfaces of planar and spherical geometries, very little has been published on the interfaces of cylindrical geometry. The cylindrical geometry is important for the study of cylindrical micelles and particularly for nano-phases confined within cylindrical pores since the most well-defined porous materials (e.g., carbon and silicon nanotubes, SBA-15 and KIT-6 silicas) that are presently available are of this geometry. In this work, we derive the statistical mechanical equations for the pressure tensor for an interfacial region of cylindrical geometry via the virial route and for the condition of mechanical (hydrostatic) equilibrium. We also report the equation for the surface tension via the mechanical route. Monte Carlo and molecular dynamics simulation results are obtained for two example systems involving a fluid nano-phase of Lennard-Jones argon: a gas-liquid interface of cylindrical geometry and a confined nano-phase within a cylindrical carbon pore. All three diagonal elements of the pressure tensor are reported in each case, the component normal to the interface, PN = Pρρ, and the two tangential components PTϕ = Pϕϕ and PTz = Pzz, where (ρ, z, ϕ) are the usual cylindrical polar coordinates. For the cylindrical pore, the tangential pressures, Pϕϕ and Pzz, show strong compression in the adsorbed layers, as has been found in slit-shaped and spherical pores.}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Addington, Cody K. and Long, Yun and Gubbins, Keith E.}, year={2018}, month={Aug}, pages={084109} }
 @article{an_huang_mineart_dong_spontak_gubbins_2017, title={Adhesion and friction in polymer films on solid substrates: conformal sites analysis and corresponding surface measurements}, volume={13}, ISSN={1744-683X 1744-6848}, url={http://dx.doi.org/10.1039/C7SM00261K}, DOI={10.1039/c7sm00261k}, abstractNote={In this work, we present a statistical mechanical analysis to elucidate the molecular-level factors responsible for the static and dynamic properties of polymer films. This analysis, which we term conformal sites theory, establishes that three dimensionless parameters play important roles in determining differences from bulk behavior for thin polymer films near to surfaces: a microscopic wetting parameter, αwx, defined as the ratio of polymer-substrate interaction to polymer-polymer interaction; a dimensionless film thickness, H*; and dimensionless temperature, T*. The parameter αwx introduced here provides a more fundamental measure of wetting than previous metrics, since it is defined in terms of intermolecular forces and the atomic structure of the substrate, and so is valid at the nanoscale for gas, liquid or solid films. To test this theoretical analysis, we also report atomic force microscopy measurements of the friction coefficient (μ), adhesion force (FA) and glass transition temperature (Tg) for thin films of two polymers, poly(methyl methacrylate) (PMMA) and polystyrene (PS), on two planar substrates, graphite and silica. Both the friction coefficient and the glass transition temperature are found to increase as the film thickness decreases, and this increase is more pronounced for the graphite than for the silica surface. The adhesion force is also greater for the graphite surface. The larger effects encountered for the graphite surface are attributed to the fact that the microscopic wetting parameter, αwx, is larger for graphite than for silica, indicating stronger attraction of polymer chains to the graphite surface.}, number={19}, journal={Soft Matter}, publisher={Royal Society of Chemistry (RSC)}, author={An, Rong and Huang, Liangliang and Mineart, Kenneth P. and Dong, Yihui and Spontak, Richard J. and Gubbins, Keith E.}, year={2017}, pages={3492–3505} }
 @article{srivastava_santiso_gubbins_barroso da silva_2017, title={Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins}, volume={33}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/ACS.LANGMUIR.7B02271}, DOI={10.1021/ACS.LANGMUIR.7B02271}, abstractNote={Experimental studies have shown the formation of soluble complexes in the pure repulsive Coulombic regime even when the net charges of the protein and the polyelectrolyte have the same sign ( De Kruif et al. Curr. Opin. Colloid Interface Sci. 2004 , 9 , 340 ; De Vries et al. J. Chem. Phys. 2003 , 118 , 4649 ; Grymonpre et al. Biomacromolecules 2001 , 2 , 422 ; Hattori et al. Langmuir 2000 , 16 , 9738 ). This attractive phenomenon has often been described as "complexation on the wrong side of pI". While one theory assumes the existence of "charged patches" on the protein surface from ion-dipole interactions, thus allowing a polyelectrolyte to bind to an oppositely heterogeneous charged protein region, another theoretical view considers the induced-charge interactions to be the dominant factor in these complexations. This charge regulation mechanism can be described by proton fluctuations resulting from mutual rearrangements of the distributions of the charged groups, due to perturbations of the acid-base equilibrium. Using constant-pH Monte Carlo simulations and several quantitative and visual analysis tools, we investigate the significance of each of these interactions for two whey proteins, α-lactalbumin (α-LA) and lysozyme (LYZ). Through physical chemistry parameters, free energies of interactions, and the mapping of amino acid pKa shifts and polyelectrolyte trajectories, we show the charge regulation mechanism to be the most important contributor in protein-polyelectrolyte complexation regardless of pH, dipole moment, and protein capacitance in a low salt regime.}, number={42}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Srivastava, Deepti and Santiso, Erik and Gubbins, Keith and Barroso da Silva, Fernando Luís}, year={2017}, month={Sep}, pages={11417–11428} }
 @article{srivastava_santiso_gubbins_silva_2017, title={Computationally Mapping pKa Shifts due to the Presence of a Polyelectrolyte Chain around Milk Proteins}, volume={33}, journal={Langmuir}, author={Srivastava, Deepti and Santiso, Erik and Gubbins, Keith E. and Silva, Fernando Luis Barroso}, year={2017}, pages={11417–11428} }
 @article{addington_mansell_gubbins_2017, title={Computer simulation of conductive linear sulfur chains confined in carbon nanotubes}, volume={43}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927022.2016.1269259}, DOI={10.1080/08927022.2016.1269259}, abstractNote={Recent experimental studies have shown that when sulfur is confined within a carbon nanotube (CNT) of appropriate diameter it forms a covalently bonded linear chain, and this confined one-dimensional sulfur phase is metallic. Such one-dimensional phases of sulfur are not observed in the bulk material, but at pressures in excess of 83 GPa bulk sulfur does form a metallic monoclinic phase. This suggests that the 1-D conducting phase formed in confinement may arise from high pressures arising due to the strong confinement. Here we report atomistic molecular dynamics of sulfur within (8,0) CNTs, using a recently derived statistical method for calculations of the pressure tensor, we find axial pressure component values as high as bar (800 GPa) for the SWLJ case. We decompose the pressure into contributions from sulfur–sulfur (S–S) and sulfur–carbon (S–C) interactions, and find that S–S interactions are strongly attractive, while S–C interactions are strongly repulsive.}, number={7}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Addington, Cody K. and Mansell, J. Matthew and Gubbins, Keith E.}, year={2017}, month={Jan}, pages={519–525} }
 @inproceedings{sliwinska-bartkowiak_jazdzewska_domin_gubbins_2017, title={Effect of Confinement on Melting in Nanopores}, ISBN={9789813234338 9789813234345}, url={http://dx.doi.org/10.1142/9789813234345_0007}, DOI={10.1142/9789813234345_0007}, booktitle={Spin Orbitronics and Topological Properties of Nanostructures}, publisher={WORLD SCIENTIFIC}, author={Sliwinska-Bartkowiak, M. and Jazdzewska, M. and Domin, K. and Gubbins, K. E.}, year={2017}, month={Nov} }
 @article{jain_pellenq_gubbins_peng_2017, title={Molecular Modeling and Adsorption Properties of Ordered Silica-Templated CMK Mesoporous Carbons}, volume={33}, ISSN={["0743-7463"]}, DOI={10.1021/acs.langmuir.6b04169}, abstractNote={Realistic molecular models of silica-templated CMK-1, CMK-3, and CMK-5 carbon materials have been developed by using carbon rods and carbon pipes that were obtained by adsorbing carbon in a model MCM-41 pore. The interactions between the carbon atoms with the silica matrix were described using the PN-Traz potential, and the interaction between the carbon atoms was calculated by the reactive empirical bond order (REBO) potential. Carbon rods and pipes with different thicknesses were obtained by changing the silica-carbon interaction strength, the temperature, and the chemical potential of carbon vapor adsorption. These equilibrium structures were further used to obtain the atomic models of CMK-1, CMK-3, and CMK-5 materials using the same symmetry as found in TEM pictures. These models are further refined and made more realistic by adding interconnections between the carbon rods and carbon pipes. We calculated the geometric pore size distribution of the different models of CMK-5 and found that the presence of interconnections results in some new features in the pore size distribution. Argon adsorption properties were investigated using GCMC simulations to characterize these materials at 77 K. We found that the presence of interconnection results greatly improves the agreement with available experimental data by shifting the capillary condensation to lower pressures. Adding interconnections also induces smoother adsorption/condensation isotherms, and desorption/evaporation curves show a sharp jump. These features reflex the complexity of the nanovoids in CMKs in terms of their pore morphology and topology.}, number={9}, journal={LANGMUIR}, author={Jain, Surendra Kumar and Pellenq, Roland J. -M. and Gubbins, Keith E. and Peng, Xuan}, year={2017}, month={Mar}, pages={2109–2121} }
 @article{srivastava_santiso_gubbins_2017, title={Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions}, volume={33}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/acs.langmuir.7b02260}, DOI={10.1021/acs.langmuir.7b02260}, abstractNote={Recently, several experimental and simulation studies have found that phenomena that normally occur at extremely high pressures in a bulk phase can occur in nanophases confined within porous materials at much lower bulk phase pressures, thus providing an alternative route to study high-pressure phenomena. In this work, we examine the effect on the tangential pressure of varying the molecular shape, strength of the fluid-wall interactions, and pore width, for carbon slit-shaped pores. We find that, for multisite molecules, the presence of additional rotational degrees of freedom leads to unique changes in the shape of the tangential pressure profile, especially in larger pores. We show that, due to the direct relationship between the molecular density and the fluid-wall interactions, the latter have a large impact on the pressure tensor. The molecular shape and pore size have a notable impact on the layering of molecules in the pore, greatly influencing both the shape and scale of the tangential pressure profile.}, number={42}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Srivastava, Deepti and Santiso, Erik E. and Gubbins, Keith E.}, year={2017}, month={Oct}, pages={11231–11245} }
 @article{srivastava_turner_santiso_gubbins_2017, title={The Nitric Oxide Dimer Reaction in Carbon Nanopores}, volume={122}, ISSN={1520-6106 1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.7b10876}, DOI={10.1021/acs.jpcb.7b10876}, abstractNote={When confined within nanoporous carbons (activated carbon fibers or carbon nanotubes) having pore widths of about 1 nm, nitric oxide is found to react completely to form the dimer, (NO)2, even though almost no dimers are present in the bulk gas phase in equilibrium with the pore phase. Moreover, the yield of dimer is unchanged upon varying the temperature over the range studied in the experiments. Earlier molecular simulation studies showed a significant increase in dimer formation in carbon nanopores, but the dimer yield was considerably less than that found in the experiments, and decreased rapidly as the temperature was raised. Here, we report an ab initio and molecular simulation study of this reaction in both slit-shaped pores and single-walled carbon nanotubes. The ab initio calculations show that the nitric oxide dimer forms a weak chemical bond with the carbon, and the bonding energy is more than 20 times stronger than the van der Waals energy assumed in the previous studies. When this is accounted for, the predicted dimer yield is in good agreement with the experimental values, as is its temperature dependence. We also report results for the pressure tensor components for this confined reactive mixture. Local tangential pressures near the pore walls are as high as millions of bar, reflecting the strong nanoscale forces.}, number={13}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Srivastava, Deepti and Turner, C. Heath and Santiso, Erik E. and Gubbins, Keith E.}, year={2017}, month={Dec}, pages={3604–3614} }
 @article{hu_huang_zhao_liu_gubbins_2016, title={Effect of confinement in nano-porous materials on the solubility of a supercritical gas}, volume={114}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268976.2016.1229871}, DOI={10.1080/00268976.2016.1229871}, abstractNote={ABSTRACT By combining Gibbs Ensemble Monte Carlo simulations and density functional theory, we investigate the influence of confinement in a slit-shaped carbon pore on the solubility of a supercritical solute gas in a liquid solvent. In the cases studied here, competing adsorption of the solvent and solute determines whether the solubility is enhanced or suppressed for larger pores. We find that the solubility in the confined system is strongly dependent on pore width, and that molecular packing effects are important for small pore widths. In addition, the solubility decreases on increase in the temperature, as for the bulk mixture, but the rate of decrease is greater in the pore due to a decrease in the partial molar enthalpy of the solute in the pore; this effect becomes greater as pore width is decreased. The solubility is increased on increasing the bulk pressure of the gas in equilibrium with the pore, and obeys Henry's law at lower pressures. However, the Henry constant differs significantly from that for the bulk mixture, and the range of pressure over which Henry's law applies is reduced relative to that for the bulk mixture. The latter observation indicates that solute–solute interactions become more important in the pore than for the bulk at a given bulk pressure. Finally, we note that different authors use different definitions of the solubility in pores, leading to some confusion over the reported phenomenon of ‘oversolubility’. We recommend that solubility be defined as the overall mole fraction of solute in the pores, since it takes into account the increase in density of the solvent in the pores, and avoids ambiguity in the definition of the pore volume.}, number={22}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Hu, Yaofeng and Huang, Liangliang and Zhao, Shuangliang and Liu, Honglai and Gubbins, Keith E.}, year={2016}, month={Sep}, pages={3294–3306} }
 @article{an_huang_long_kalanyan_lu_gubbins_2016, title={Liquid–Solid Nanofriction and Interfacial Wetting}, volume={32}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/acs.langmuir.5b04115}, DOI={10.1021/acs.langmuir.5b04115}, abstractNote={Using atomic force microscopy, the nanofriction coefficient was measured systematically for a series of liquids on planar graphite, silica and mica surfaces. This allows us to explore the quantitative interplay between nanofriction at liquid-solid interfaces and interfacial wetting. A corresponding states theory analysis shows that the nanofriction coefficient, μ = dF(F)/dF(N), where FF is the friction force and FN is the normal force, is a function of three dimensionless parameters that reflect the intermolecular forces involved and the structure of the solid substrate. Of these, we show that one parameter in particular, β = ρ(s)Δ(s)σ(ls)(2), where ρ(s) is the atomic density of the solid, Δ(s) is the spacing between layers of solid atoms, and σ(ls) is the molecular diameter that characterizes the liquid-substrate interaction, is very important in determining the friction coefficient. This parameter β, which we term the structure adhesion parameter, provides a measure of the intermolecular interaction between a liquid molecule and the substrate and also of the surface area of contact of the liquid molecule with the substrate. We find a linear dependence of μ on the structure adhesion parameter for the systems studied. We also find that increasing β leads to an increase in the vertical adhesion forces FA (the attractive force exerted by the solid surface on the liquid film). Our quantitative relationship between the nanofriction coefficient and the key parameter β which governs the vertical adhesive strength, opens up an opportunity for describing liquid flows on solid surfaces at the molecular level, with implications for the development of membrane and nanofluidic devices.}, number={3}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={An, Rong and Huang, Liangliang and Long, Yun and Kalanyan, Berc and Lu, Xiaohua and Gubbins, Keith E}, year={2016}, month={Jan}, pages={743–750} }
 @article{cattes_gubbins_schoen_2016, title={Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecular anchoring}, volume={144}, ISSN={["1089-7690"]}, DOI={10.1063/1.4949330}, abstractNote={In this work, we employ classical density functional theory (DFT) to investigate for the first time equilibrium properties of a Heisenberg fluid confined to nanoscopic slit pores of variable width. Within DFT pair correlations are treated at modified mean-field level. We consider three types of walls: hard ones, where the fluid-wall potential becomes infinite upon molecular contact but vanishes otherwise, and hard walls with superimposed short-range attraction with and without explicit orientation dependence. To model the distance dependence of the attractions, we employ a Yukawa potential. The orientation dependence is realized through anchoring of molecules at the substrates, i.e., an energetic discrimination of specific molecular orientations. If the walls are hard or attractive without specific anchoring, the results are “quasi-bulk”-like in that they can be linked to a confinement-induced reduction of the bulk mean field. In these cases, the precise nature of the walls is completely irrelevant at coexistence. Only for specific anchoring nontrivial features arise, because then the fluid-wall interaction potential affects the orientation distribution function in a nontrivial way and thus appears explicitly in the Euler-Lagrange equations to be solved for minima of the grand potential of coexisting phases.}, number={19}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Cattes, Stefanie M. and Gubbins, Keith E. and Schoen, Martin}, year={2016}, month={May} }
 @article{gubbins_2016, title={Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective}, volume={416}, ISSN={["1879-0224"]}, DOI={10.1016/j.fluid.2015.12.043}, abstractNote={A historical account is given of the development of perturbation theories for polar and associating liquids. A perturbation expansion of the free energy of a polar liquid about that for a liquid of spherical, non-polar molecules was first proposed by J.A. Barker in 1951, but its further development had to await the successful development of theories for simple, non-polar molecules, which did not occur until the late 1960's. The development of such approaches was further catalyzed by the first molecular simulation results for such polar liquids in the early 1970's. Although the Barker expansion did not converge well for strong electrostatic forces, a resummation using a Padé approximant due to G. Stell and coworkers gave excellent results for the free energy and other thermodynamic properties. A further major advance was the theory proposed by M.S. Wertheim in the mid-1980's, which accounted for the effects of highly directional forces that result in molecular association (H-bonding, charge transfer, etc.). Over the past 30 years this theory has been extended and found to give very good results for a wide variety of applications, including mixtures containing strongly associating molecules such as water, polymers, proteins, and other complex molecules.}, journal={FLUID PHASE EQUILIBRIA}, author={Gubbins, Keith E.}, year={2016}, month={May}, pages={3–17} }
 @article{domin_chan_yung_gubbins_jarek_sterczynska_sliwinska-bartkowiak_2016, title={Structure of Ice in Confinement: Water in Mesoporous Carbons}, volume={61}, ISSN={0021-9568 1520-5134}, url={http://dx.doi.org/10.1021/acs.jced.6b00607}, DOI={10.1021/acs.jced.6b00607}, abstractNote={In this study, the structure of nanoconfined ice and its behavior during the melting process have been investigated. For this purpose, deionized water was inserted into the pores of the ordered carbon structures CMK-3 and CMK-8 having pores of different diameters. The first set of experiments was performed using differential scanning calorimetry (DSC), from which the melting transition temperature of the confined ice was determined. In order to investigate the structure of ice formed inside the mesopores, wide-angle X-ray scattering was used. The measurements were performed at temperatures from 173 K up to and above the pore melting point for each system. The results of the XRD experiments showed features characteristic of both hexagonal, Ih, and cubic, Ic, ice at temperatures below the melting point. The structure of the confined ice corresponds to disordered stacking ice layers, ice Isd, and our results agree well with recent simulations of X-ray diffraction of such ice crystals by Murray and co-workers.}, number={12}, journal={Journal of Chemical & Engineering Data}, publisher={American Chemical Society (ACS)}, author={Domin, Kamila and Chan, Kwong-Yu and Yung, Hoi and Gubbins, Keith E. and Jarek, Marcin and Sterczynska, Angelina and Sliwinska-Bartkowiak, Malgorzata}, year={2016}, month={Nov}, pages={4252–4260} }
 @article{huang_gubbins_2015, title={Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation}, volume={229}, ISSN={0942-9352 2196-7156}, url={http://dx.doi.org/10.1515/zpch-2014-0621}, DOI={10.1515/zpch-2014-0621}, abstractNote={Abstract
               Interactions of ammonia and water with the oxygen-containing
functional groups of graphite oxide have been studied by ab
initio density functional theory method. The results show that
ammonia can dissociate on the carboxyl, epoxy and hydroxyl groups. The
dissociation on the epoxy group is an exothermic reaction with a small
activation energy barrier. Water is found to form a hydrogen bond with
the carboxyl, epoxy and hydroxyl groups, and thus will block ammonia
from interacting with those functional groups. The results in this
work provide a fundamental understand of previous experiments about
ammonia adsorption on graphene oxide materials.}, number={7-8}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH}, author={Huang, Liangliang and Gubbins, Keith E.}, year={2015}, month={Jan}, pages={1211–1223} }
 @article{sliwinska-bartkowiak_jazdzewska_trafas_kaczmarek-klinowska_gubbins_2015, title={Melting of Eutectic Mixtures in Silica and Carbon Nanopores}, volume={60}, ISSN={["0021-9568"]}, DOI={10.1021/acs.jced.5b00131}, abstractNote={We report experimental results for the melting of eutectic mixtures confined in nanoporous matrices. Dielectric relaxation spectroscopy and differential scanning calorimetry were used to determine the solid/liquid phase diagram of C6H4Br2/CCl4 mixtures confined in controlled pore glasses (CPG) with an average pore diameter of 7.5 nm, and C6H5Br/CCl4 mixtures confined in activated carbon fibers (ACF) with a mean pore diameter of 1.4 nm. We find that the phase diagram of the confined mixtures are of the same type as that for the bulk mixture (eutectic). However, in the case of mixtures in carbon nanopores the solid/liquid coexistence lines are located at higher temperatures than for the bulk mixtures, whereas they are at lower temperatures than the bulk for mixtures confined in silica pores. These results are compared with those previously obtained for azeotropic mixtures in ACF. The results suggest that the melting temperatures, Tmp, of confined mixtures decrease relative to the bulk when the fluid–wall in...}, number={11}, journal={JOURNAL OF CHEMICAL AND ENGINEERING DATA}, author={Sliwinska-Bartkowiak, Malgorzata and Jazdzewska, Monika and Trafas, Marcin and Kaczmarek-Klinowska, Milena and Gubbins, Keith E.}, year={2015}, month={Nov}, pages={3093–3100} }
 @article{sliwinska-bartkowiak_sterczynska_long_gubbins_2014, title={Influence of microroughness on the wetting properties of nano-porous silica matrices}, volume={112}, ISSN={["1362-3028"]}, DOI={10.1080/00268976.2014.935820}, abstractNote={We report experimental measurements of the contact angle for four liquids on four different silica substrates, the systems covering a wide range of wettabilities. One of the substrates is a smooth planar silica surface, while the others have rough surfaces and meso-pores. We discuss the measured contact angles in relations to the microscopic wetting parameter, αw. This parameter emerges naturally from a corresponding states analysis of the partition function for this system, and is a measure of the ratio of the liquid–substrate intermolecular interaction to the interaction between two of the liquid molecules. Thus, it is a well-defined measure of wettability at both the nano- and macro-scales. The microscopic wetting parameter is shown to be a monotonic function of the contact angle. The contact angles for the materials with rough surfaces are found to be larger than those for the smooth planar surface for all liquids studied, including both non-wetting and wetting liquids. These results are discussed within the framework of a modified Cassie–Baxter model, in which only a fraction f of the liquid–solid interface is in actual contact with the solid. This fraction f is shown to increase as the wetting parameter increases in a physically reasonable way.}, number={17}, journal={MOLECULAR PHYSICS}, author={Sliwinska-Bartkowiak, M. and Sterczynska, A. and Long, Y. and Gubbins, K. E.}, year={2014}, pages={2365–2371} }
 @article{coasne_long_gubbins_2014, title={Pressure effects in confined nanophases}, volume={40}, ISSN={["1029-0435"]}, DOI={10.1080/08927022.2013.829227}, abstractNote={In this article, we review how pressure effects in pores affect both the physics of the confined fluid and the properties of the host porous material. Molecular simulations in which high-pressure effects were observed are first discussed; we will see how the strong dependence on bulk phase pressure of the freezing temperature of a fluid confined in nanopores can be explained by important variations of the pressure within the pore. We then discuss recent works in which direct calculations of the pressure tensor of fluids confined in pores provide evidence for large pressure enhancements. Finally, practical applications of these pressure effects in which gas adsorption in microporous solids (pore size < 2 nm) was found to enhance their mechanical properties by increasing the elastic modulus by a factor 4 are discussed.}, number={7-9}, journal={MOLECULAR SIMULATION}, author={Coasne, B. and Long, Y. and Gubbins, K. E.}, year={2014}, month={Aug}, pages={721–730} }
 @article{gubbins_long_śliwinska-bartkowiak_2014, title={Thermodynamics of confined nano-phases}, volume={74}, ISSN={0021-9614}, url={http://dx.doi.org/10.1016/j.jct.2014.01.024}, DOI={10.1016/j.jct.2014.01.024}, abstractNote={We consider a phase of nano-scale dimensions (the adsorbate) confined within a porous material, and in thermal, chemical and mechanical equilibrium with a bulk phase of fixed temperature, pressure and composition. From a corresponding states analysis of the partition function for pores of simple geometry (e.g., slit- or cylinder-shaped) we show that the principal system variables for most cases are the pore shape and width (expressed in terms of molecular diameters), H∗, and a microscopic wetting parameter, αw, that is a measure of the relative strength of the adsorbate-wall and adsorbate–adsorbate interactions. We illustrate the utility of this model by considering experimental, theoretical and molecular simulation results for adsorption, (vapor + liquid) condensation for pure fluids and mixtures, freezing, and pressures for these confined nano-phases. The wetting parameter is shown to be of central importance, determining both the magnitude of the effects of confinement and also the qualitative behavior, for example, whether the freezing temperature is raised or lowered upon confinement. These confinement effects become larger as the pore width is reduced; reducing the pore width can also result in qualitative changes, such as phase changes. For pores of slit- or cylinder-shape there are two independent pressures within the pores, one acting normal to the pore walls and one (the tangential pressure) acting parallel to the walls. Molecular simulation results show that these two pressures, which are of the order thousands or tens of thousands of bars for small pores in equilibrium with a bulk phase at ambient pressure, differ greatly in magnitude and in their response to changes in the system and state variables.}, journal={The Journal of Chemical Thermodynamics}, publisher={Elsevier BV}, author={Gubbins, Keith E. and Long, Yun and Śliwinska-Bartkowiak, Małgorzata}, year={2014}, month={Jul}, pages={169–183} }
 @article{huang_gubbins_li_lu_2014, title={Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations}, volume={30}, ISSN={["0743-7463"]}, DOI={10.1021/la5037426}, abstractNote={The behavior of surface water, especially the adsorption and dissociation characteristics, is a key to understanding and promoting photocatalytic and biomedical applications of titanium dioxide materials. Using molecular dynamics simulations with the ReaxFF force field, we study the interactions between water and five different TiO2 surfaces that are of interest to both experiments and theoretical calculations. The results show that TiO2 surfaces demonstrate different reactivities for water dissociation [rutile (011) > TiO2-B (100) > anatase (001) > rutile (110)], and there is no water dissociation observed on the TiO2-B (001) surface. The simulations also reveal that the water dissociation and the TiO2 surface chemistry change, and the new surface Ti-OH and O-H functional groups affect the orientation of other near-surface water molecules. On the reactive surface, such as the rutile (110) surface, water dissociated and formed new Ti-OH and O-H bonds on the surface. Those functional groups enhanced the hydrogen bond networking with the near-surface water molecules and their configurations. On the nonreactive TiO2-B (001) surface where no molecular or dissociative water adsorption is observed, near-surface water can also form hydrogen bonds with surface oxygen atoms of TiO2, but their distance to the surface is longer than that on the rutile (011) surface.}, number={49}, journal={LANGMUIR}, author={Huang, Liangliang and Gubbins, Keith E. and Li, Licheng and Lu, Xiaohua}, year={2014}, month={Dec}, pages={14832–14840} }
 @article{huang_seredych_bandosz_van duin_lu_gubbins_2013, title={Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal}, volume={139}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.4832039}, DOI={10.1063/1.4832039}, abstractNote={The determination of an atomistic graphene oxide (GO) model has been challenging due to the structural dependence on different synthesis methods. In this work we combine temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic GO structures. By grafting a mixture of epoxy and hydroxyl groups to the basal graphene surface and fine-tuning their initial concentrations, we produce in a controllable manner the GO structures with different functional groups and defects. The models agree with structural experimental data and with other ab initio quantum calculations. Using the generated atomistic models, we perform reactive adsorption calculations for H2S and H2O/H2S mixtures on GO materials and compare the results with experiment. We find that H2S molecules dissociate on the carbonyl functional groups, and H2O, CO2, and CO molecules are released as reaction products from the GO surface. The calculation reveals that for the H2O/H2S mixtures, H2O molecules are preferentially adsorbed to the carbonyl sites and block the potential active sites for H2S decomposition. The calculation agrees well with the experiments. The methodology and the procedure applied in this work open a new door to the theoretical studies of GO and can be extended to the research on other amorphous materials.}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Huang, Liangliang and Seredych, Mykola and Bandosz, Teresa J. and van Duin, Adri C. T. and Lu, Xiaohua and Gubbins, Keith E.}, year={2013}, month={Nov}, pages={194707} }
 @article{diallo_jazdzewska_palmer_mamontov_gubbins_sliwinska-bartkowiak_2013, title={Dynamics of nanoconfined water under pressure}, volume={88}, ISSN={["2470-0053"]}, DOI={10.1103/physreve.88.022316}, abstractNote={We report a study of the effects of pressure on the diffusivity of water molecules confined in single-wall carbon nanotubes (SWNT) with average mean pore diameter of ~16 Å. The measurements were carried out using high-resolution neutron scattering, over the temperature range 220≤T≤260 K, and at two pressure conditions: ambient and elevated pressure. The high pressure data were collected at constant volume on cooling, with P varying from ~1.92 kbar at temperature T=260 K to ~1.85 kbar at T=220 K. Analysis of the observed dynamic structure factor S(Q,E) reveals the presence of two relaxation processes, a faster diffusion component (FC) associated with the motion of "caged" or restricted molecules, and a slower component arising from the free water molecules diffusing within the SWNT matrix. While the temperature dependence of the slow relaxation time exhibits a Vogel-Fulcher-Tammann law and is non-Arrhenius in nature, the faster component follows an Arrhenius exponential law at both pressure conditions. The application of pressure remarkably slows down the overall molecular dynamics, in agreement with previous observations, but most notably affects the slow relaxation. The faster relaxation shows marginal or no change with pressure within the experimental conditions.}, number={2}, journal={PHYSICAL REVIEW E}, author={Diallo, S. O. and Jazdzewska, M. and Palmer, J. C. and Mamontov, E. and Gubbins, K. E. and Sliwinska-Bartkowiak, M.}, year={2013}, month={Aug} }
 @article{long_śliwińska-bartkowiak_drozdowski_kempiński_phillips_palmer_gubbins_2013, title={High pressure effect in nanoporous carbon materials: Effects of pore geometry}, volume={437}, ISSN={0927-7757}, url={http://dx.doi.org/10.1016/j.colsurfa.2012.11.024}, DOI={10.1016/j.colsurfa.2012.11.024}, abstractNote={Abundant experimental evidence suggests that adsorbates confined in nanoporous materials exhibit high pressures, such as high pressure crystal structures, high pressure chemical reactions, and the deformation of pore walls due to the adsorbate. We report molecular simulation studies of the pressure tensor for simple adsorbates (e.g. argon) in carbon nanopores of slit, cylindrical and spherical geometries. We find that for modest bulk phase pressures of 1 bar or less, the pressures parallel to the pore walls (tangential pressure) is of the order 104–105 bar, while the pressure normal to the wall is of the order of 103 bar, and can be positive or negative depending on the pore size. Moreover, we find that the pore geometry has a large effect on the structure of the adsorbate and thus on the in-pore pressure because of the curvature that determines the strength of the adsorbate–wall interaction. For the same pore size, temperature and bulk pressure, the in-pore tangential pressure is the largest in spherical pores, followed by that in cylindrical pores and slit pores. We also study the normal pressure of carbon tetrachloride and water confined in activated carbon fibers by molecular simulations and experiments. The pressure acting on the pore wall is found to be of the order of several thousand bar by both methods. Experiments also find that the pore can be expanded or contracted, depending on pore width, as we predict by molecular simulation.}, journal={Colloids and Surfaces A: Physicochemical and Engineering Aspects}, publisher={Elsevier BV}, author={Long, Yun and Śliwińska-Bartkowiak, Małgorzata and Drozdowski, Henryk and Kempiński, Mateusz and Phillips, Katherine A. and Palmer, Jeremy C. and Gubbins, Keith E.}, year={2013}, month={Nov}, pages={33–41} }
 @article{long_palmer_coasne_sliwinska-bartkowiak_jackson_mueller_gubbins_2013, title={On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness}, volume={139}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.4824125}, DOI={10.1063/1.4824125}, abstractNote={Experiments and simulations both suggest that the pressure experienced by an adsorbed phase confined within a carbon nanoporous material can be several orders of magnitude larger than the bulk phase pressure in equilibrium with the system. To investigate this pressure enhancement, we report a molecular-simulation study of the pressure tensor of argon confined in slit-shaped nanopores with walls of various models, including carbon and silica materials. We show that the pressure is strongly enhanced by confinement, arising from the effect of strongly attractive wall forces; confinement within purely repulsive walls does not lead to such enhanced pressures. Simulations with both the Lennard-Jones and Barker-Fisher-Watts intermolecular potentials for argon-argon interactions give rise to similar results. We also show that an increase in the wall roughness significantly decreases the in-pore pressure due to its influence on the structure of the adsorbate. Finally, we demonstrate that the pressures calculated from the mechanical (direct pressure tensor calculations) and the thermodynamic (volume perturbation method) routes yield almost identical results, suggesting that both methods can be used to calculate the local pressure tensor components in the case of these planar geometries.}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Long, Yun and Palmer, Jeremy C. and Coasne, Benoit and Sliwinska-Bartkowiak, Malgorzata and Jackson, George and Mueller, Erich A. and Gubbins, Keith E.}, year={2013}, month={Oct}, pages={144701} }
 @article{huang_bandosz_joshi_duin_gubbins_2013, title={Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation}, volume={138}, ISSN={["1089-7690"]}, DOI={10.1063/1.4774332}, abstractNote={We report ReaxFF molecular dynamics simulations for reactive adsorption of NH3 on dehydrated CuBTC metal-organic framework. If the temperature is moderate (up to 125 °C), the dehydrated CuBTC demonstrates a good hydrostatic stability for water concentrations up to 4.0 molecules per copper site. However, if the temperature increases to 550 K, the dehydrated CuBTC will collapse even at a small water concentration, 1.0 H2O molecule per copper site. When NH3 molecules are adsorbed in the channel and micropores of CuBTC, they prefer to chemisorb to the copper sites rather than forming a dimer with another NH3 molecule. The formation of equimolar Cu2(NH2)4 and (NH4)3BTC structures is observed at 348 K, which is in good agreement with previous experimental findings. The dehydrated CuBTC framework is partially collapsed upon NH3 adsorption, while the Cu–Cu dimer structure remains stable under the investigated conditions. Further calculations reveal that the stability of CuBTC is related to the ammonia concentration. The critical NH3 concentration after which the dehydrated CuBTC starts to collapse is determined to be 1.0 NH3 molecule per copper site. Depending on whether NH3 concentration is below or above the critical value, the dehydrated CuBTC can be stable to a higher temperature, 378 K, or can collapse at a lower temperature, 250 K. H2O/NH3 mixtures have also been studied, and we find that although water molecules do not demonstrate a strong interaction with the copper sites of CuBTC, the existence of water molecules can substantially prevent ammonia from interacting with CuBTC, and thus reduce the amount of chemisorbed NH3 molecules on CuBTC and stabilize the CuBTC framework to some extent.}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Huang, Liangliang and Bandosz, Teresa and Joshi, Kaushik L. and Duin, Adri C. T. and Gubbins, Keith E.}, year={2013}, month={Jan} }
 @misc{gubbins_2013, title={The theory of non-electrolyte solutions: an historical review}, volume={111}, ISSN={["1362-3028"]}, DOI={10.1080/00268976.2013.831140}, abstractNote={Starting with the work of van der Waals in 1873, a historical review is given of theories of non-electrolyte mixtures that are based on a well-defined Hamiltonian, and thus can be tested against molecular simulation, as well as experiment. Most of the first 100 years covered here were devoted to attempts to find a successful theory of simple mixtures, culminating in the van der Waals 1-fluid theory of conformal solutions, and perturbation theories based on a hard-sphere reference fluid. The last 40 years has seen the more rapid development of theories for fluids of more complex molecules, including strongly polar liquids, chain molecules and liquids in which molecular association is important. 1 Based on a Molecular Physics Lecture, ‘The Theory of Non-Electrolyte Solutions: A Recent History’, delivered at Imperial College London, 25 September 2009.}, number={24}, journal={MOLECULAR PHYSICS}, author={Gubbins, Keith E.}, year={2013}, month={Dec}, pages={3666–3697} }
 @article{miao_liu_wang_wu_huang_gubbins_nardelli_2012, title={Activation of water on the TiO2 (110) surface: The case of Ti adatoms}, volume={136}, ISSN={["0021-9606"]}, DOI={10.1063/1.3682781}, abstractNote={Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO2. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, we show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H+ and OH− ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO2 surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.}, number={6}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Miao, Meng and Liu, Yingchun and Wang, Qi and Wu, Tao and Huang, Liping and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2012}, month={Feb} }
 @article{phillips_palmer_gubbins_2012, title={Analysis of the solvation structure of rubidium bromide under nanoconfinement}, volume={38}, ISSN={["1029-0435"]}, DOI={10.1080/08927022.2012.713484}, abstractNote={We report results from a molecular simulation study of aqueous rubidium bromide solutions confined in slit-shaped carbon pores 6.5–16 Å in width, which encompasses the range typically found in nanoporous carbon electrode materials. For each slit-pore model, the structure of the solvation shells surrounding the Rb+ and Br− ions in 0.1, 0.5 and 1.0 M solutions was examined using the ion–water radial distribution functions. The impact of pore geometry on solvation structure of ions was also investigated using a disordered carbon model that morphologically resembles real nanoporous carbon electrodes. Monte Carlo simulations were used to determine the propensity of ions to reside in pores of specific sizes in the model carbon, allowing the solvation structure of Rb+ and Br− ions to be analysed as a function of pore size. We find that a dramatic drop in the solvation number occurs in pore sizes below 10 Å for slit-shaped pores, while more complex geometries see a steady decrease in solvation number as pore size is decreased. Our results suggest that, when compared to the disordered carbon model, the slit-pore model may not provide qualitatively accurate predictions regarding the structural properties of electrolytes confined in complex electrode materials.}, number={14-15}, journal={MOLECULAR SIMULATION}, author={Phillips, Katherine A. and Palmer, Jeremy C. and Gubbins, Keith E.}, year={2012}, pages={1209–1220} }
 @article{palmer_gubbins_2012, title={Atomistic models for disordered nanoporous carbons using reactive force fields}, volume={154}, ISSN={["1873-3093"]}, DOI={10.1016/j.micromeso.2011.08.017}, abstractNote={Optimization of disordered nanoporous carbons (DNCs) for specific applications remains a challenge due to the difficulty in accurately characterizing their nanostructures with current experimental methods. We describe how atomistic simulation techniques can be used to build structural models of DNCs and subsequently elucidate the structure–function relationship in these complex porous materials. In particular, two state-of-the-art approaches that use methods based in statistical mechanics to predict the structure of DNCs are described. The quench molecular dynamics method is a pseudo-mimetic approach that captures the effect of synthesis temperature on the structural morphology of disordered carbons, while the hybrid reverse Monte Carlo method is a reconstruction approach that builds realistic replicas of DNCs from experimental diffraction data. Both of these methods use reactive force fields to capture the formation and disassociation of chemical bonds during the simulations, allowing for the structural and porous features of DNCs to be predicted. We describe the principles behind these methods and provide illustrative examples that demonstrate their utility in modeling DNCs. Finally, we also discuss their current limitations and future avenues for improving their predictive capabilities.}, journal={MICROPOROUS AND MESOPOROUS MATERIALS}, author={Palmer, Jeremy C. and Gubbins, Keith E.}, year={2012}, month={May}, pages={24–37} }
 @article{greschek_gubbins_schoen_2012, title={Imprinting substrate structures onto a nematic liquid crystal}, volume={137}, ISSN={["1089-7690"]}, DOI={10.1063/1.4757391}, abstractNote={By means of Monte Carlo simulations in the grand canonical ensemble we study the morphology of the nematic phase of a simple model liquid crystal interacting with an alternating sequence of chemically different stripes. The stripes anchor molecules such that their orientation is either parallel or perpendicular with the substrate plane. The different molecular orientations are realized through anchoring functions that cause an energetic penalty for molecules oriented in an undesired fashion. We consider combinations of monostable and degenerate anchoring fields. The nature of the nematic phase is characterized through both the local nematic order parameter and the associated local director field. We observe states of uniaxial or biaxial symmetry depending on the ratio of stripe widths and the range of fluid-substrate attraction. In some cases the specific substrate pattern causes regions of biaxial symmetry to coexist with a bulk-like regime sufficiently far away from the substrates in which the local director field indicates a (homogeneous) bent state of the nematic liquid crystal.}, number={14}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Greschek, Manuel and Gubbins, Keith E. and Schoen, Martin}, year={2012}, month={Oct} }
 @article{gubbins_meunier_2012, title={Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke}, volume={38}, ISSN={["1029-0435"]}, DOI={10.1080/08927022.2012.709633}, abstractNote={Having obtained his B.Sc. in Physics from the University of Leicester in 1973, Nick went on to take his Ph.D., also in Physics, from the University of Leicester with Professor J.L. Beeby as his advisor. His thesis, ‘The Structure of Aqueous Electrolyte Solutions and Some Problems in Neutron Scattering from Water’, was presented and successfully defended in 1977. He went on to win a Royal Society European Fellowship on the topic of Statistical Mechanics of Liquids, and spent the next few years working with experts in this area in Europe, initially with John Perram at Odense, Denmark, and later with Friedrich Kohler on perturbation theory in Bochum, Germany. During this period he started a collaboration with Giovanni Jacucci in Trento, learning molecular simulation in the process. He then moved to Royal Holloway College, just outside London, to work with Konrad Singer. Here he met many of the active young scientists working on liquid theory and simulation at the time – including Ian MacDonald, Steve Thompson, Paulette Clancy, David Fincham and David Heyes. In 1982, he accepted an offer from Jay Rasaiah to spend a year at the University of Maine, where he was involved in undergraduate teaching as well as research. The following year he received an invitation from Keith Gubbins to spend a year at Cornell University, where he carried out research on molecular modelling and simulation of liquids. Following his time at Cornell, in 1984 Nick accepted a position with British Petroleum at their research laboratory at Sunbury-on-Thames, to start and build a program on molecular modelling and simulation applied to petroleum fluids. Over the next few years, he built up a very strong team in this area that became recognised as the best in the petroleum industry. In 1992, he took a position with Biosym at their research institute in Orsay (France). One of us (Marc Meunier) had the pleasure of working with him then on a research project involving virucides dissolved in surgery gloves (which went on manufacturing about 10 years later!). After a short period of time at the University of Wales at Bangor as Professor of Physical Chemistry – where Marc Meunier was his Ph.D. student – Nick took the position of Professor of Chemical Physics and Head of the Computational, Theoretical and Structural Chemistry group at Imperial College, London. From 2006 to 2011, he served as Vice Chancellor at University College Dublin, while on a leave of absence from Imperial College. Following this, Nick went back to his earlier position at Imperial College in London. During his professional career Nick has accumulated many awards and honours, such as the Royal Society of Chemistry 1998 Medal for Thermodynamics and Statistical Mechanics for his research on adsorption and transport on surfaces and in pores and the 2006 NSTI Fellow Award for Outstanding Contributions towards the Advancement of the Nanotechnology, Microtechnology and Biotechnology Community. Nick has been actively publishing in the field of simulation and nanoscience for the last 35 years and launched this very journal 25 years ago. His early work focused on simulations of liquids and nanoporous materials described (initially) by hard-sphere models and, he used various Monte Carlo and molecular dynamics approaches to predict thermodynamics properties and phase equilibria of liquids of industrial interest (e.g. alkanes or fuels). As professor, Nick’s research diversified to include modelling electron transport in high-voltage electric cables, mechanical and wetting properties of carbon nanotubes and modelling of nanomaterials in general (carbon nanopores, nanofluidics and so on). He also recently returned to wet chemistry (well, his students anyway!) and founded the Journal of Experimental Nanoscience and Nanoscience Methods. In a recent interview, Professor N. Quirke, Editor-inChief of the journal Molecular Simulation tells how the journal has been evolving in its 25 years, growing fivefold in size. It is really a multidisciplinary journal. Contributing authors come from both fields of theoretical and experimental chemistry, physics, biology, chemical engineering and more recently from the growing field of}, number={14-15}, journal={MOLECULAR SIMULATION}, author={Gubbins, Keith E. and Meunier, Marc}, year={2012}, pages={1169–1170} }
 @article{wei_zhang_lu_zhu_gubbins_lu_2012, title={Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study}, volume={14}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/C2CP40687J}, DOI={10.1039/C2CP40687J}, abstractNote={It is well known that titanium dioxide (TiO(2)) is biocompatible and environmentally friendly. Consequently, TiO(2) is widely applied in many fields, such as implant materials, photocatalysis, pigments, cosmetic additives, etc. Mesoporous TiO(2) finds many industrial applications, because of its high surface area and stable structure. However, the strong interaction between TiO(2) and water molecules sometimes limits its application to solution environments. Our previous computational work showed that changes to the surface chemistry of TiO(2) can affect the hydrogen bond network of water molecules on the TiO(2) surface, and so influence the diffusion of water in the slits. Thus, a carbon-modified TiO(2) surface could be an alternative way to avoid this limitation. In this work, a slit pore model with a modified TiO(2) surface (pore widths 1.2 nm, 1.6 nm and 2.0 nm) with varying carbon coverages (0%, 7%, 47%, 53%, 93% and 100%) was presented. Molecular dynamics (MD) simulations were then performed to investigate the sorption and diffusion of water in these slits. Simulation results showed that the interfacial water molecules on bare TiO(2) regions were little affected by the neighboring carbon, and they have the same properties as those on bare TiO(2) surfaces. However, the diffusion of water molecules in the center of the slit was enhanced on increase of carbon coverage, because the carbon layer broke the hydrogen bond network between the interfacial water molecules and those on the bare TiO(2) surface. It was found that in the slits (>1.2 nm) fully covered by carbon the diffusion coefficients of water are larger than that of bulk water. Moreover, large pore sizes caused an increase in the mobility of water molecules in carbon-modified TiO(2), in agreement with previous experimental work.}, number={48}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Wei, Ming-Jie and Zhang, Luzheng and Lu, Linghong and Zhu, Yudan and Gubbins, Keith E. and Lu, Xiaohua}, year={2012}, pages={16536} }
 @article{huang_joshi_duin_bandosz_gubbins_2012, title={ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework}, volume={14}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/C2CP41511A}, DOI={10.1039/c2cp41511a}, abstractNote={The thermal stability of a dehydrated Cu(3)(BTC)(2) (copper(II) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu(3)(BTC)(2) is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu(3)(BTC)(2). When the temperature is above 800 K, we find the decomposition of the Cu(3)(BTC)(2) framework. CO is the major product, and we also observe the release of CO(2), O(2), 1,3,5-benzenetricarboxylate (C(6)H(3)(CO(2))(3), BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu(3)(BTC)(2) and its application in adsorption, separation and catalytic processes.}, number={32}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Huang, Liangliang and Joshi, Kaushik L. and Duin, Adri C. T. van and Bandosz, Teresa J. and Gubbins, Keith E.}, year={2012}, pages={11327} }
 @article{rosenthal_gubbins_klapp_2012, title={Self-assembly of model amphiphilic Janus particles}, volume={136}, ISSN={["0021-9606"]}, DOI={10.1063/1.4707954}, abstractNote={We apply molecular dynamics simulations to investigate the structure formation of amphiphilic Janus particles in the bulk phase. The Janus particles are modeled as (soft) spheres composed of a hydrophilic and hydrophobic part. Their orientation is described by a vector representing an internal degree of freedom. Investigating energy fluctuations and cluster size distributions, we determine the aggregation line in a temperature-density-diagram, where the reduced temperature is an inverse measure for the anisotropic coupling. Below this aggregation line clusters of various sizes depending on density and reduced temperature are found. For low densities in the range ρ* ⩽ 0.3, the cluster size distribution has a broad maximum, indicating simultaneous existence of various cluster sizes between 5 and 10. We find no hint of a condensation transition of these clustered systems. In the case of higher densities (ρ* = 0.5 and 0.6), the cluster size distribution shows an extremely narrow peak at clusters of size 13. In these icosahedrons, the particles are arranged in a closed-packed manner, thereby maximizing the number of bonds. Analyzing the translational mean-square displacement we also observe indications of hindered diffusion due to aggregation.}, number={17}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Rosenthal, Gerald and Gubbins, Keith E. and Klapp, Sabine H. L.}, year={2012}, month={May} }
 @article{śliwińska-bartkowiak_drozdowski_kempiński_jażdżewska_long_palmer_gubbins_2012, title={Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres}, volume={14}, ISSN={1463-9076 1463-9084}, url={http://dx.doi.org/10.1039/C2CP22111J}, DOI={10.1039/c2cp22111j}, abstractNote={We report X-ray diffraction studies of water and carbon tetrachloride adsorbed in nanoporous activated carbon fibres. The fibres are built of turbostratic nanoparticles separated by quasi two-dimensional voids, forming narrow slit-shaped pores. In order to determine the structure of water within the pores and its influence on the fibres' structure, mean interatomic and intermolecular distances have been estimated from the positions of the maxima of the normalized angular distribution functions obtained by X-ray diffraction. We observe a cluster arrangement of the water molecules, as well as significant changes in the interlayer distance of the carbon nanoparticles upon adsorption of both water and carbon tetrachloride. The results suggest that very high pressures arise within the pores, as has been observed in molecular simulations, and this may give rise to the large change in electronic properties of the fibres after adsorption of guest molecules. The in-pore pressure normal to the pore walls is estimated from the experimental data, and is found to be positive and of the order 4000 bar. Molecular simulation results for the normal pressure component are presented for both water and carbon tetrachloride in carbon slit pores, and are in general agreement with the experiments. For both fluids the normal pressure is an oscillating function of pore width.}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Śliwińska-Bartkowiak, Małgorzata and Drozdowski, Henryk and Kempiński, Mateusz and Jażdżewska, Monika and Long, Yun and Palmer, Jeremy C. and Gubbins, Keith E.}, year={2012}, pages={7145} }
 @article{long_palmer_coasne_sliwinska-bartkowiak_gubbins_2012, title={Under pressure: Quasi-high pressure effects in nanopores}, volume={154}, ISSN={["1873-3093"]}, DOI={10.1016/j.micromeso.2011.07.017}, abstractNote={Phenomena that occur only at high pressures in bulk phases are often observed in nanopores, suggesting that the pressure in such confined phases is large. We develop two models to study the pressure tensor of an argon nanophase confined in carbon micropores by molecular simulation, and show that the in-pore tangential pressure is positive and on the order of 104 bar, while the normal pressure can be positive or negative depending on pore width, with a magnitude of ∼103 bar at ambient bulk pressure. We find that the in-pore tangential pressure is very sensitive to the bulk pressure, suggesting that it should be possible to control the former over wide ranges in laboratory experiments. We also report results for porous materials other than carbon, and show that the pressure enhancement is smaller for pores with weakly attractive walls (e.g. silica and oxides), but larger for more strongly attractive walls (e.g. mica).}, journal={MICROPOROUS AND MESOPOROUS MATERIALS}, author={Long, Yun and Palmer, Jeremy C. and Coasne, Benoit and Sliwinska-Bartkowiak, Malgorzata and Gubbins, Keith E.}, year={2012}, month={May}, pages={19–23} }
 @article{coasne_alba-simionesco_audonnet_dosseh_gubbins_2011, title={Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons}, volume={13}, ISSN={["1463-9084"]}, DOI={10.1039/c0cp02205e}, abstractNote={Molecular simulations are used to study the adsorption, structure, and dynamics of benzene at 298 K in atomistic models of ordered and disordered nanoporous carbons. The ordered porous carbon is a regular slit pore made up of graphene sheets. The disordered porous carbon is a structural model that reproduces the morphological (pore shape) and topological (pore connectivity) disorder of saccharose-based porous carbons. As expected for pores of a regular geometry, the filling occurs at well-defined pressures which are an increasing function of the pore width H. In contrast, in qualitative agreement with experimental data for activated carbon fibers, the filling of the disordered carbon is continuous and spans over a large pressure range. The structure and dynamics of benzene in the disordered carbon also strongly depart from that for the slit pore geometry. While benzene in the slit graphite nanopores exhibits significant layering, benzene in the disordered porous carbon exhibits a liquid-like structure very close to its bulk counterpart. Both the ordering and self-diffusivity of benzene in the graphite nanopores depend in a complex manner on the pore width. The dynamics is either slower or faster than its bulk counterpart; our data show that the self-diffusivity decreases as the number of confined layers n divided by the pore width H increases (except for very small pore sizes for which benzene crystallizes and is necessarily slower than the liquid phase). The dynamics of benzene in the disordered porous carbon is isotropic and is much slower than that for the graphite slit nanopores (even with the smallest slit nanopore considered in this work). The results above show that the adsorption, structure, and dynamics of benzene confined in disordered porous carbons cannot be described in simple terms using an ideal model such as the slit pore geometry.}, number={9}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Coasne, Benoit and Alba-Simionesco, Christiane and Audonnet, Fabrice and Dosseh, Gilberte and Gubbins, Keith E.}, year={2011}, pages={3748–3757} }
 @article{palmer_moore_roussel_brennan_gubbins_2011, title={Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study}, volume={13}, ISSN={["1463-9084"]}, DOI={10.1039/c0cp02281k}, abstractNote={Using molecular simulation, four types of nanoporous carbons are examined as adsorbents for the separation of CO(2)/CH(4) mixtures at ambient temperature and pressures up to 10 MPa. First, the adsorption selectivity of CO(2) is investigated in carbon slit pores and single-walled carbon nanotube bundles in order to find the optimal pore dimensions for CO(2) separation. Then, the adsorptive properties of the optimized slit pore and nanotube bundle are compared with two realistic nanoporous carbon models: a carbon replica of zeolite Y and an amorphous carbon. For the four carbon models, adsorption isotherms and isosteric heats of adsorption are presented for both pure components and mixtures. Special attention is given to the calculation of excess isotherms and isosteric heats, which are necessary to assess the performance of model nanoporous materials in the context of experimental measurements. From these results, we discuss the impact that variables such as pore size, pore morphology, pressure and mixture composition have on the performance of nanoporous carbons for CO(2) separation.}, number={9}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Palmer, Jeremy C. and Moore, Joshua D. and Roussel, Thomas J. and Brennan, John K. and Gubbins, Keith E.}, year={2011}, pages={3985–3996} }
 @article{ratajczak_śliwinska-bartkowiak_kozioł_coasne_gubbins_2011, title={An Apparent Critical Point in Binary Mixtures of Nitrotoluene with Alkanes: Experimental and Simulation Study}, volume={10}, journal={Journal of Computational Methods in Sciences and Engineering}, author={Ratajczak, B. and Śliwinska-Bartkowiak, M. and Kozioł, T. and Coasne, B. and Gubbins, K.E.}, year={2011}, pages={575–586} }
 @article{jazdzewska_sliwinska-bartkowiak_beskrovnyy_vasilovskiy_ting_chan_huang_gubbins_2011, title={Novel ice structures in carbon nanopores: pressure enhancement effect of confinement}, volume={13}, ISSN={["1463-9084"]}, DOI={10.1039/c0cp02797a}, abstractNote={We report experimental results on the structure and melting behavior of ice confined in multi-walled carbon nanotubes and ordered mesoporous carbon CMK-3, which is the carbon replica of a SBA-15 silica template. The silica template has cylindrical mesopores with micropores connecting the walls of neighboring mesopores. The structure of the carbon replica material CMK-3 consists of carbon rods connected by smaller side-branches, with quasi-cylindrical mesopores of average pore size 4.9 nm and micropores of 0.6 nm. Neutron diffraction and differential scanning calorimetry have been used to determine the structure of the confined ice and the solid-liquid transition temperature. The results are compared with the behavior of water in multi-walled carbon nanotubes of inner diameters of 2.4 nm and 4 nm studied by the same methods. For D(2)O in CMK-3 we find evidence of the existence of nanocrystals of cubic ice and ice IX; the diffraction results also suggest the presence of ice VIII, although this is less conclusive. We find evidence of cubic ice in the case of the carbon nanotubes. For bulk water these crystal forms only occur at temperatures below 170 K in the case of cubic ice, and at pressures of hundreds or thousands of MPa in the case of ice VIII and IX. These phases appear to be stabilized by the confinement.}, number={19}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Jazdzewska, Monika and Sliwinska-Bartkowiak, Malgorzata M. and Beskrovnyy, Anatoly I. and Vasilovskiy, Sergey G. and Ting, Siu-Wa and Chan, Kwong-Yu and Huang, Liangliang and Gubbins, Keith E.}, year={2011}, pages={9008–9013} }
 @article{long_palmer_coasne_sliwinska-bartkowiak_gubbins_2011, title={Pressure enhancement in carbon nanopores: a major confinement effect}, volume={13}, ISSN={["1463-9084"]}, DOI={10.1039/c1cp21407a}, abstractNote={Phenomena that only occur at high pressures in bulk phases are observed in nanopores because of a pressure enhancement effect.}, number={38}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Long, Yun and Palmer, Jeremy C. and Coasne, Benoit and Sliwinska-Bartkowiak, Malgorzata and Gubbins, Keith E.}, year={2011}, pages={17163–17170} }
 @article{palmer_moore_brennan_gubbins_2011, title={Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model}, volume={2}, ISSN={["1948-7185"]}, DOI={10.1021/jz1015668}, abstractNote={A fundamental understanding of the behavior of fluids confined in structurally complex nanoporous materials is crucial to the development of improved technologies for environmental remediation and energy storage. We present a computational method for assessing the impact that confinement has on the properties of fluids in model porous materials. The proposed method is demonstrated by calculating pore-size-specific adsorption isotherms and adsorption selectivites in a structurally heterogeneous nanoporous carbon (NPC) model. The results from this method are used to test the predictions made by the ubiquitous slit pore (SP) model. In general, we find that the SP model does not qualitatively capture the behavior of the pore-size-specific adsorption isotherms and selectivites in the NPC structure. These qualitative differences provide significant insight into the origins of the well-known deficiencies of the SP model to predict the adsorption behavior of real NPCs.}, number={3}, journal={JOURNAL OF PHYSICAL CHEMISTRY LETTERS}, author={Palmer, Jeremy C. and Moore, Joshua D. and Brennan, John K. and Gubbins, Keith E.}, year={2011}, month={Feb}, pages={165–169} }
 @article{gubbins_liu_moore_palmer_2011, title={The role of molecular modeling in confined systems: impact and prospects}, volume={13}, ISSN={["1463-9084"]}, DOI={10.1039/c0cp01475c}, abstractNote={Molecular modeling at the electronic and atomistic levels plays an important and complementary role to experimental studies of confinement effects. Theory and atomistic simulation can provide fundamental understanding, determine the limits of well known macroscopic laws such as Kelvin's equation, provide predictions for systems that are difficult to study via experiment (e.g. adsorption of highly toxic gases), and can be used to gain detailed molecular level information that may not be accessible in the laboratory (e.g. the local structure and composition of confined phases). We describe the most important and useful methods that are based firmly on quantum mechanics and statistical mechanics, including ab intio and classical density functional theories, and Monte Carlo and molecular dynamics simulation. We discuss their strengths and limitations. We then describe examples of applications of these methods to adsorption and equilibrium properties, including testing the Kelvin equation, determination of pore size distributions and capillary phenomena. Applications to self and transport diffusion, including single-file and anomalous diffusion, and viscous flow in nanoporous materials are described. The use of these methods to understand confinement effects on chemical reactions in heterogeneous media is treated, including effects on reaction equilibria, rates and mechanism. Finally we discuss the current status of molecular modeling in this area, and the outlook and future research needs for the next few years. The treatment is suitable for the general technical reader.}, number={1}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Gubbins, Keith E. and Liu, Ying-Chun and Moore, Joshua D. and Palmer, Jeremy C.}, year={2011}, pages={58–85} }
 @misc{gray_gubbins_joslin_2011, title={Theory of Molecular FluidsVolume 2: Applications}, ISBN={9780198556213}, url={http://dx.doi.org/10.1093/acprof:oso/9780198556213.001.0001}, DOI={10.1093/acprof:oso/9780198556213.001.0001}, abstractNote={Existing texts on the theory of liquids treat only simple, spherical molecules. However, nearly all fluids of practical interest are composed of non-spherical molecules that are often dipolar or exhibit other kinds of electrostatic forces. This book describes the statistical mechanical theory of fluids of non-spherical molecules at equilibrium, and its application to the calculation of physical properties, and is a sequel to Theory of Molecular Fluids: Vol. 1: Fundamentals by C.G. Gray and K.E. Gubbins. The emphasis is on the new and diverse phenomena that arise due to the non-spherical nature of the molecules and of their intermolecular forces, such as new phase transitions, interfacial phenomena, structural features, and dielectric effects. In addition to application of perturbation theories and integral equation theories to physical property calculation, new theory is introduced as needed; for example, the theory of hard non-spherical particles, Kirkwood–Buff theory of mixtures,, the theory of associating liquids, density functional theory of inhomogeneous fluids, scattering theory of the structure factor, and the theory of dielectric phenomena and equilibrium spectral properties are treated. Throughout, tests of the theory against molecular simulation and experimental results are emphasized. The book contains chapters on the thermodynamic properties of pure and mixed fluids surface properties. X-ray and neutron diffraction structure factors dielectric properties, and spectroscopic properties. The book is aimed at senior undergraduates, graduate students, and research workers in chemistry, physics, life sciences, materials science, and engineering.}, publisher={Oxford University Press}, author={Gray, Christopher G. and Gubbins, Keith E. and Joslin, Christopher G.}, year={2011}, month={Oct} }
 @article{petit_huang_jagiello_kenvin_gubbins_bandosz_2011, title={Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites}, volume={27}, ISSN={["0743-7463"]}, DOI={10.1021/la202924y}, abstractNote={The adsorption of ammonia on HKUST-1 (a metal-organic framework, MOF) and HKUST-1/graphite oxide (GO) composites was investigated in two different experimental conditions. From the isotherms, the isosteric heats of adsorption were calculated from the Clausius-Clapeyron equation following the virial approach. The results on HKUST-1 were compared with those obtained using molecular simulation studies. All materials exhibit higher ammonia adsorption capacities than those reported in the literature. The ammonia adsorption on the composites is higher than that measured separately on the MOF component and on GO. The strong adsorption of ammonia caused by chemical interactions on different adsorption sites is evidenced by the trends in the isosteric heats of adsorption. The molecular simulations conducted on HKUST-1 support the trends observed experimentally. In particular, the strong chemisorption of ammonia on the metallic centers of HKUST-1 is confirmed. Nevertheless, higher adsorption capacities are predicted compared with the experimental results. This discrepancy is mainly assigned to the partial collapse of the MOF structure upon exposure to ammonia, which is not accounted for in the simulation study.}, number={21}, journal={LANGMUIR}, author={Petit, Camille and Huang, Liangliang and Jagiello, Jacek and Kenvin, Jeffrey and Gubbins, Keith E. and Bandosz, Teresa J.}, year={2011}, month={Nov}, pages={13043–13051} }
 @article{moore_palmer_liu_roussel_brennan_gubbins_2010, title={Adsorption and diffusion of argon confined in ordered and disordered microporous carbons}, volume={256}, ISSN={["0169-4332"]}, DOI={10.1016/j.apsusc.2009.12.071}, abstractNote={We use a combination of grand canonical Monte Carlo and microcanonical molecular dynamics simulations to study the adsorption and diffusion of argon at 77 K and 120 K confined in previously generated models of a disordered bituminous coal-based carbon, BPL, and an ordered carbon replica of Faujasite zeolite (C-FAU). Both materials exhibit a maximum in the diffusion coefficient as well as anomalous (sub-diffusive) behavior in the mean-squared displacements at short times at some relative pressures. In BPL, the anomalous diffusion occurs at low relative pressures, due to the trapping of argon atoms in small pores. In C-FAU, the anomalous diffusion occurs at high relative pressures, due to competitive diffusion of atoms traveling through windows and constrictions which interconnect the pores. All diffusion eventually tends to Fickian diffusion at longer times.}, number={17}, journal={APPLIED SURFACE SCIENCE}, author={Moore, Joshua D. and Palmer, Jeremy C. and Liu, Ying-Chun and Roussel, Thomas J. and Brennan, John K. and Gubbins, Keith E.}, year={2010}, month={Jun}, pages={5131–5136} }
 @article{palmer_moore_brennan_gubbins_2011, title={Adsorption and diffusion of argon in disordered nanoporous carbons}, volume={17}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-010-9308-0}, number={1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Palmer, Jeremy C. and Moore, Joshua D. and Brennan, John K. and Gubbins, Keith E.}, year={2011}, month={Feb}, pages={189–199} }
 @article{liu_huang_gubbins_nardelli_2010, title={Dissociation of water over Ti-decorated C60}, volume={133}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.3469813}, DOI={10.1063/1.3469813}, abstractNote={Using first-principles calculations we have studied the reactions of water over Ti-decorated C60 in order to assess the possibility of using this system as a catalyst for water dissociation. Our results show that a single water molecule dissociates exothermically with a small energy barrier on a single Ti atom adsorbed on C60. After dissociation, both H+ and OH− ions bind strongly to the Ti atom, which serves as an effective reactive center that facilitates further water splitting. When a second water molecule is introduced, we observe the formation of a hydrogen molecule with a comparably small activation barrier. When the coverage of Ti on C60 is increased, the formation of Ti dimer does not change the catalytic effect of Ti∕C60 complex very much. Our results provide fundamental insights into the mechanisms of water dissociation on such a prototypical nanostructure and suggest that Ti-decorated C60 could be exploited as a catalyst for water splitting to generate hydrogen.}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Liu, Yingchun and Huang, Liping and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2010}, month={Aug}, pages={084510} }
 @article{liu_moore_roussel_gubbins_2010, title={Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles}, volume={12}, ISSN={["1463-9076"]}, DOI={10.1039/b927152j}, abstractNote={The adsorption and diffusion mechanisms of argon at 120 K were examined in a (25,0) single-walled carbon nanotube (SWCNT) bundle using a combination of Grand Canonical Monte Carlo and microcanonical molecular dynamics simulations. Interstices between the SWCNTs provided the most energetically favorable adsorption sites and filled completely at low relative pressure, followed by adsorption in the SWCNTs. We calculated the self-diffusivities from the average mean squared displacements of argon molecules. In both flexible and rigid bundles, we observed a bimodal diffusion mechanism, with single-file diffusion occurring in the interstitial sites and Fickian diffusion in the SWCNTs. Strong system size effects were observed in our simulations. The largest system sizes showed very little influence of the nanotube flexibility on the diffusion of argon even at the lowest pressures studied.}, number={25}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Liu, Ying-Chun and Moore, Joshua D. and Roussel, Thomas J. and Gubbins, Keith E.}, year={2010}, pages={6632–6640} }
 @article{coasne_czwartos_sliwinska-bartkowiak_gubbins_2010, title={Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation}, volume={133}, ISSN={["1089-7690"]}, DOI={10.1063/1.3464279}, abstractNote={Freezing of mixtures confined in silica nanopores is investigated by means of experiment and molecular simulation. The experiments consist of differential scanning calorimetry and dielectric relaxation spectroscopy measurements for CCl4/C6H5Br mixtures confined in Vycor having pores with a mean diameter of about D=4.2 nm. Molecular simulations consist of grand canonical Monte Carlo simulations combined with the parallel tempering technique for Lennard-Jones Ar/Kr mixtures confined in a silica cylindrical nanopore with a diameter of D=3.2 nm. The experimental and molecular simulation data provide a consistent picture of freezing of mixtures in cylindrical silica nanopores having a size smaller than ten times the size of the confined molecules. No sharp change in the properties of the confined mixture occurs upon melting, which suggests that the confined system does not crystallize. In the case of the molecular simulations, this result is confirmed by the fact that except for the contact layer, the percentage of crystal-like atoms is less than 6% (whatever the temperature). The molecular simulations also show that the composition of the mixture is shifted, upon confinement, toward the component having the strongest wall/fluid attraction.}, number={8}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Coasne, Benoit and Czwartos, Joanna and Sliwinska-Bartkowiak, Malgorzata and Gubbins, Keith E.}, year={2010}, month={Aug} }
 @article{sliwinska-bartkowiak_jazdzewska_gubbins_huang_2010, title={Melting Behavior of Bromobenzene within Carbon Nanotubes}, volume={55}, ISSN={["0021-9568"]}, DOI={10.1021/je1002576}, abstractNote={We report experimental results on the melting behavior of a dipolar substance, bromobenzene, adsorbed in multiwalled carbon nanotubes (MWNTs) of (2.4, 4.0, and 10) nm inner diameter. Dielectric relaxation spectroscopy (DRS) and differential scanning calorimetry (DSC) methods have been used to show a solid−liquid transition of confined C6H5Br. The C6H5Br melting point in pores has been found to increase with decreasing pore diameter. This result is in qualitative agreement with that obtained in molecular simulation for CCl4 in similar MWNTs, where the adsorbate−wall interactions are strong compared to the adsorbate−adsorbate interactions (see Jazdzewska et al., Phys. Chem. Chem. Phys. 2005, 7, 3884−3887).}, number={10}, journal={JOURNAL OF CHEMICAL AND ENGINEERING DATA}, author={Sliwinska-Bartkowiak, Malgorzata and Jazdzewska, Monika and Gubbins, Keith E. and Huang, Liangliang}, year={2010}, month={Oct}, pages={4183–4189} }
 @article{palmer_llobet_yeon_fischer_shi_gogotsi_gubbins_2010, title={Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics}, volume={48}, ISSN={["1873-3891"]}, DOI={10.1016/j.carbon.2009.11.033}, abstractNote={We develop morphologically realistic models for amorphous carbon using quenched molecular dynamics. We show that as the thermal quench rate is decreased, the model structures become more highly ordered, forming large graphene-like fragments and regularly shaped porous features. The evolution of these changes is compared with a series of carbide-derived carbons synthesized from crystalline TiC using different chlorination temperatures. In general, we find that the structural changes in the models are similar to those seen in experiment and that these changes have a significant impact on pore size distributions, specific surface areas, and adsorption isotherms, which are used to empirically characterize microporous carbons.}, number={4}, journal={CARBON}, author={Palmer, J. C. and Llobet, A. and Yeon, S. -H. and Fischer, J. E. and Shi, Y. and Gogotsi, Y. and Gubbins, K. E.}, year={2010}, month={Apr}, pages={1116–1123} }
 @article{gubbins_moore_2010, title={Molecular Modeling of Matter: Impact and Prospects in Engineering}, volume={49}, ISSN={["0888-5885"]}, DOI={10.1021/ie901909c}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVCommentaryNEXTMolecular Modeling of Matter: Impact and Prospects in EngineeringKeith E. Gubbins* and Joshua D. MooreView Author Information Institute for Computational Science & Engineering and Department of Chemical & Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905* To whom correspondence should be addressed. E-mail: [email protected]Cite this: Ind. Eng. Chem. Res. 2010, 49, 7, 3026–3046Publication Date (Web):February 2, 2010Publication History Received3 December 2009Published online2 February 2010Published inissue 7 April 2010https://pubs.acs.org/doi/10.1021/ie901909chttps://doi.org/10.1021/ie901909cbrief-reportACS PublicationsCopyright © 2010 American Chemical SocietyRequest reuse permissionsArticle Views2795Altmetric-Citations96LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Energy,Fluids,Mixtures,Molecular modeling,Molecules Get e-Alerts}, number={7}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, author={Gubbins, Keith E. and Moore, Joshua D.}, year={2010}, month={Apr}, pages={3026–3046} }
 @article{huang_liu_gubbins_nardelli_2010, title={Ti-decorated C-60 as catalyst for hydrogen generation and storage}, volume={96}, ISSN={["1077-3118"]}, DOI={10.1063/1.3302469}, abstractNote={First-principles calculations were carried out to study Ti–C60 nanostructures as catalysts for water dissociation to generate hydrogen and elucidate the influence of water moisture in the air on hydrogen storage capability of such systems. Our results show that both Ti atoms and dimers on C60 can act as reaction centers for water dissociation with much lower energy barriers than that for water splitting in free space (∼5 eV). After water dissociation, Ti atoms are covered with OH groups, their interaction with hydrogen is substantially reduced, and hydrogen adsorption is changed from chemisorption to physisorption. Therefore, care needs to be taken to eliminate moisture if they were designed as efficient hydrogen storage media.}, number={6}, journal={APPLIED PHYSICS LETTERS}, author={Huang, Liping and Liu, Ying-Chun and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2010}, month={Feb} }
 @article{chen_moore_liu_roussel_wang_wu_gubbins_2010, title={Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes}, volume={133}, ISSN={["1089-7690"]}, DOI={10.1063/1.3469811}, abstractNote={The transition from single-file diffusion to Fickian diffusion in narrow cylindrical pores is investigated for systems of rigid single-walled armchair carbon nanotubes, solvated with binary mixtures of Lennard-Jones fluids (Ar/Ne, Ar/Kr, and Ar/Xe). A range of effects is examined including the mixture concentration, the size ratio of the two components, and the nanotube diameter. The transition from single-file to Fickian diffusion in varying carbon nanotube diameters is analyzed in terms of the Fickian self-diffusivity and the single-file mobility of the mixture components. It is found that the single-file to Fickian carbon nanotube transition diameter is a unique property of the individual molecule’s diameter and remains unchanged regardless of the mixture composition. In applications of binary mixtures, each component may crossover from single-file to Fickian diffusion in a different carbon nanotube diameter, giving rise to bimodal diffusion in some nanotubes. This transition allows for one species to diffuse in single-file while the other diffuses by a Fickian mechanism, yielding orders of magnitude difference between the self-diffusional rates of the two molecules. This phenomenon might be further extended to alter the diffusional motion of molecules in nanoporous materials.}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Chen, Qu and Moore, Joshua D. and Liu, Ying-Chun and Roussel, Thomas J. and Wang, Qi and Wu, Tao and Gubbins, Keith E.}, year={2010}, month={Sep} }
 @inbook{santiso_huang_gubbins_kostov_george_nardelli_2009, title={Ab initio simulations of chemical reactions in nanostructured carbon materials}, ISBN={1588831388}, booktitle={Quantum chemical calculations of surfaces and interfaces of materials}, publisher={Stevenson Ranch, Calif.: American Scientific Publishers,}, author={Santiso, E. E. and Huang, L. and Gubbins, K. E. and Kostov, M. K. and George, A. M. and Nardelli, M. B.}, editor={V. A. Basiuk and Ugliengo, P.Editors}, year={2009} }
 @article{coasne_alba-simionesco_audonnet_dosseh_gubbins_2009, title={Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores}, volume={25}, ISSN={["0743-7463"]}, DOI={10.1021/la900984z}, abstractNote={Grand canonical Monte Carlo simulations are used to study the adsorption of benzene on atomistic silica surfaces and in cylindrical nanopores. The effect of temperature and surface chemistry is addressed by studying the adsorption of benzene at 293 and 323 K on both fully and partially hydroxylated silica surfaces or nanopores. We also consider the adsorption of benzene in a cylindrical nanopore of diameter D=3.6 nm and compare our results with those obtained for planar surfaces. The structure of benzene in the vicinity of the planar surface and confined in the cylindrical nanopore is determined by calculating orientational order parameters and examining positional pair correlation functions. The density profiles of adsorbed benzene reveal the strong layering of the adsorbate, which decays with the distance from the silica surface. At a given temperature and at low pressures, the film adsorbed at the fully hydroxylated silica surface is larger than that for the partially hydroxylated silica surface. This result is due to an increase in the density of silanol groups that induces an increase in the polarity of the silica surface, which becomes more attractive for the adsorbate. Our results also suggest that the benzene molecules prefer an orientation in which their ring is nearly perpendicular to the surface when fully hydroxylated surfaces are considered. When partially hydroxylated surfaces are considered, a second preferential orientation is observed where the benzene ring forms an angle of approximately 50 degrees with the silica surface. In this case, the average orientation of the benzene molecules appears disordered as in the bulk phase. These results suggest that determining the experimental orientation of benzene in the vicinity of a silica surface is a difficult task even when the surface chemistry is known. Capillary condensation in the nanopores involves a transition from a partially filled pore (a thin film adsorbed at the pore surface) to a completely filled pore configuration where the confined liquid coexists at equilibrium with the external gas phase. The disordered orientation of the adsorbed benzene molecules in the case of the partially hydroxylated surface favors the condensation of benzene molecules (the condensation pressure for this substrate is lower than that for the fully hydroxylated surface). Finally, these results are consistent with the structural analysis, showing that (1) benzene tends to relax its liquid structure a little in order to optimize its molecular arrangement near the pore wall and (2) the disordering of the liquid structure induced by the surface becomes stronger as the interaction with the pore wall increases.}, number={18}, journal={LANGMUIR}, author={Coasne, Benoit and Alba-Simionesco, Christiane and Audonnet, Fabrice and Dosseh, Gilberte and Gubbins, Keith E.}, year={2009}, month={Sep}, pages={10648–10659} }
 @inproceedings{liu_moore_chen_roussel_wang_gubbins_2009, place={Leipzig}, title={Crossover from Single-File to Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures}, ISBN={9783865833877}, booktitle={Diffusion Fundamentals III: Athens 2009}, publisher={Leipziger Universitätsverlag}, author={Liu, Ying-Chun and Moore, Joshua D. and Chen, Qu and Roussel, Thomas J. and Wang, Qi and Gubbins, Keith E.}, editor={Chmelik, C. and Kanellopoulos, N. and Kärger, J. and Theodorou, D.Editors}, year={2009}, month={Aug}, pages={164–182} }
 @article{palmer_brennan_hurley_balboa_gubbins_2009, title={Detailed structural models for activated carbons from molecular simulation}, volume={47}, ISSN={["0008-6223"]}, DOI={10.1016/j.carbon.2009.06.037}, abstractNote={A detailed atomistic model of Calgon Co.'s bituminous coal-based activated carbon (BPL) was developed using an adaptation of the Hybrid Reverse Monte Carlo method. The resulting model was a highly heterogeneous carbon structure that had features consistent with experimental X-ray diffraction measurements. The microstructure of the model was characterized and Grand Canonical Monte Carlo simulations were used to examine the adsorptive properties of the model. These findings were compared with experimental measurements taken on samples of the real material. The results showed that the model provides a realistic description of the BPL's microstructure and accurately predicts adsorptive behavior over a wide range of state conditions.}, number={12}, journal={CARBON}, author={Palmer, J. C. and Brennan, J. K. and Hurley, M. M. and Balboa, A. and Gubbins, K. E.}, year={2009}, month={Oct}, pages={2904–2913} }
 @article{coasne_czwartos_sliwinska-bartkowiak_gubbins_2009, title={Effect of Pressure on the Freezing of Pure Fluids and Mixtures Confined in Nanopores}, volume={113}, ISSN={["1520-5207"]}, DOI={10.1021/jp9031699}, abstractNote={Monte Carlo simulations combined with the parallel tempering technique are used to study the freezing of Ar, CH(4), and their mixtures in a slit graphite nanopore. For all systems, the solid/liquid coexistence line is located at higher temperature than that for the bulk phase, as expected for fluids for which the wall/fluid interaction is stronger than the fluid/fluid interaction. In the case of the mixtures, the phase diagram for the confined system is of the same type as that for the bulk (azeotropic). It is also found that the freezing temperatures for the confined fluids and mixture are much more affected by pressure than those for the bulk phase. By calculating the isothermal compressibility of the confined fluids and determining the slope of the solid/liquid coexistence line (T,P) from the Clapeyron equation, we show that such a strong effect of pressure is not related to reduced compressibility within the pores. On the other hand, the pressure dependence of the in-pore freezing temperature is correctly described in the frame of the model proposed by Miyahara et al. [ Miyahara , M. ; Kanda , H. ; Shibao , M. ; Higashitani , K. J. Chem. Phys. 2000 , 112 , 9909. ], which is based on the pressure difference between the bulk and confined phases (capillary effect). In this model, a change in the in-pore freezing temperature with pressure is explained by a drastic change in the in-pore pressure, which varies very sharply with the bulk external pressure. We present an extended version of this model to confined systems for which an increase in the freezing temperature is observed.}, number={42}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Coasne, Benoit and Czwartos, J. and Sliwinska-Bartkowiak, M. and Gubbins, Keith E.}, year={2009}, month={Oct}, pages={13874–13881} }
 @article{chen_wang_liu_wu_kang_moore_gubbins_2009, title={Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes}, volume={131}, ISSN={["1089-7690"]}, DOI={10.1063/1.3148025}, abstractNote={This work focuses on the dynamic properties and energetics of the protein/peptide drug during its transport through carbon nanotubes (CNTs). A systematic study was performed on the interaction between the peptide and the CNTs. In the molecular dynamics (MD) simulations, the protein/peptide molecule Zadaxin® is observed to be encapsulated inside the nanotube after its spontaneous insertion and oscillates around the center of the tube, where the van der Waals interaction energy is observed to be a minimum. Furthermore, it is found by performing steered MD simulations that the pulling force applied to the peptide reaches a maximum value, which demonstrates the ability of the CNTs to trap protein/peptide drugs. Such effects, attributed to van der Waals interactions, can be influenced by varying the lengths and diameters of the CNTs. Longer nanotubes provide a broader area to trap the peptide, while smaller nanotubes are able to encapsulate the peptide with a deeper interaction energy well. This investigation provides insights into nanoscale pharmaceutical drug delivery devices.}, number={1}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Chen, Qu and Wang, Qi and Liu, Ying-Chun and Wu, Tao and Kang, Yu and Moore, Joshua D. and Gubbins, Keith E.}, year={2009}, month={Jul} }
 @inbook{roussel_bichara_pellenq_gubbins_2009, place={Cambridge, UK}, title={H2 Adsorption in Pristine and Li-Doped Carbon Replicas of FAU and EMT Zeolites}, volume={318}, ISBN={9781847559043}, DOI={10.1039/9781847559418-00032}, booktitle={Characterization of Porous Solids VIII: Proceedings of the 8th International Conference on Characterization of Porous Solids}, publisher={Royal Society of Chemistry}, author={Roussel, T. and Bichara, C. and Pellenq, R.J.-M. and Gubbins, K.E.}, editor={Kaskel, S. and Llewellyn, P. and Rodriguez-Reinsos, F. and Seaton, N.A.Editors}, year={2009}, month={Mar}, pages={32–39} }
 @inproceedings{palmer_jain_gubbins_cohaut_fischer_dash_gogotsi_2009, place={Cambridge}, title={Hybrid Reverse Monte Carlo Simulations of Nano-Porous Carbons}, volume={318}, booktitle={Characterization of Porous Solids VIII, Proceedings of the 8th International Conference on Characterization of Porous Solids}, publisher={Royal Society of Chemistry}, author={Palmer, J.C. and Jain, S.K. and Gubbins, K.E. and Cohaut, N. and Fischer, J.E. and Dash, R.K. and Gogotsi, Y.}, editor={Kaskel, S. and Llewellyn, P. and Rodriguez-Reinsos, F. and Seaton, N.A.Editors}, year={2009}, pages={56–63} }
 @article{roussel_bichara_gubbins_pellenq_2009, title={Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand}, volume={130}, ISSN={["0021-9606"]}, DOI={10.1063/1.3122382}, abstractNote={We first report the atomistic grand canonical Monte Carlo simulations of the synthesis of two realistic ordered microporous carbon replica in two siliceous forms of faujasite zeolite (cubic Y-FAU and hexagonal EMT). Atomistic simulations of hydrogen adsorption isotherms in these two carbon structures and their Li-doped composites were carried out to determine their storage capacities at 77 and 298 K. We found that these new forms of carbon solids and their Li-doped versions show very attractive hydrogen storage capacities at 77 and 298 K, respectively. However, for a filling pressure of 300 bars and at room temperature, bare carbons do not show advantageous performances compared to a classical gas cylinder despite of their crystalline micropore network. In comparison, Li-doped nanostructures provide reversible gravimetric and volumetric hydrogen storage capacities twice larger (3.75 wt % and 33.7 kg/m3). The extreme lattice stiffness of their skeleton will prevent them from collapsing under large external applied pressure, an interesting skill compared to bundle of carbon nanotubes, and metal organic frameworks (MOFs). These new ordered composites are thus very promising materials for hydrogen storage issues by contrast with MOFs.}, number={17}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Roussel, Thomas and Bichara, Christophe and Gubbins, Keith E. and Pellenq, Roland J. -M.}, year={2009}, month={May} }
 @article{czwartos_sliwinska-bartkowiak_coasne_gubbins_2009, title={Melting of mixtures in silica nanopores}, volume={81}, ISSN={["1365-3075"]}, DOI={10.1351/PAC-CON-09-01-15}, abstractNote={Abstract
               We report experimental measurements of the melting of mixtures confined in nanoporous materials. Dielectric relaxation spectroscopy (DRS) was used to determine the solid–liquid phase diagram of bromobenzene/carbon tetrachloride (C6H5Br /CCl4) mixtures confined in controlled pore glasses (CPGs) with an average pore diameter H = 7.5 nm. Our results show that the phase diagram of the confined mixture is of the same type as that for the bulk, but the solid–liquid coexistence lines are located at different temperatures. These results are compared with those previously obtained for CCl4/C6H6 mixtures in activated carbon fibers (ACFs).}, number={10}, journal={PURE AND APPLIED CHEMISTRY}, author={Czwartos, Joanna and Sliwinska-Bartkowiak, Malgorzata and Coasne, Benoit and Gubbins, Keith E.}, year={2009}, month={Oct}, pages={1953–1959} }
 @article{huang_rocca_baroni_gubbins_nardelli_2009, title={Molecular design of photoactive acenes for organic photovoltaics}, volume={130}, ISSN={["1089-7690"]}, DOI={10.1063/1.3133361}, abstractNote={Absorption spectra of n-acenes (n from 2 to 6, for naphthalene, anthracene, tetracene, pentacene, and hexacene, respectively) have been calculated using a newly developed code based on time-dependent density-functional theory. Our calculations show that absorption spectra and charge carrier mobility of acenes not only depend on the molecular identity but also on the molecular packing. By designing the interaction between metal substrates and the first layer of acene molecules, they can be packed in a face-to-face fashion instead of the conventional herringbone (face-to-edge) arrangement. Acenes in the cofacial packing would increase the π-orbital overlap and thus enhance the charge mobility by maximizing electronic coupling between adjacent molecules. Absorption spectra of cofacially packed acenes have a better overlap with the solar spectrum, which allows harvesting more of the solar energy from red photons.}, number={19}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Huang, Liping and Rocca, Dario and Baroni, Stefano and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2009}, month={May} }
 @article{moore_gubbins_2009, title={Multiscale Modeling of the Self-Assembly of Nonionic Poly(oxyethylene) Alkyl Ether Surfactants in Bulk and on Solid Surfaces}, volume={237}, journal={Abstracts of Papers of the American Chemical Society}, author={Moore, Joshua D. and Gubbins, Keith E.}, year={2009} }
 @article{gubbins_2009, title={Surface Nanostructure, Diffusion and Catalysis: The Role of Confinement and Surface Chemistry}, volume={237}, journal={Abstracts of Papers of the American Chemical Society}, author={Gubbins, Keith E.}, year={2009} }
 @article{santiso_nardelli_gubbins_2008, title={A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons}, volume={128}, ISSN={["1089-7690"]}, DOI={10.1063/1.2819238}, abstractNote={As part of an effort to understand the effect of confinement by porous carbons on chemical reactions, we have carried out density functional theory calculations on the rotational isomerization of three four-membered hydrocarbons: n-butane, 1-butene, and 1,3-butadiene. Our results show that the interactions with the carbon walls cause a dramatic change on the potential energy surface for pore sizes comparable to the molecular dimensions. The porous material enhances or hinders reactions depending on how similar is the shape of the transition state to the shape of the confining material. The structure of the stable states and their equilibrium distributions are also drastically modified by confinement. Our results are consistent with a doubly exponential behavior of the reaction rates as a function of pore size, illustrating how the shape of a catalytic support can dramatically change the efficiency of a catalyst.}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jan} }
 @article{huang_santiso_nardelli_gubbins_2008, title={Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation}, volume={128}, ISSN={["0021-9606"]}, DOI={10.1063/1.2931456}, abstractNote={Decomposition of methane is an environmentally attractive approach to CO- and CO2-free hydrogen production. Using first principles calculations at the density functional theory level, our studies demonstrate that the defective carbons can be used as catalysts for methane decomposition, without the need for other catalysts, such as transition metals or oxides, and the catalytic sites can be regenerated by the deposition of carbon decomposed from methane, to make the hydrogen production a continuous process. Additionally, since no other gases are produced in the process, the cost of CO2 sequestration and hydrogen purification from CO contamination will be dramatically reduced.}, number={21}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Huang, Liping and Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jun} }
 @article{liu_shen_gubbins_moore_wu_wang_2008, title={Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes}, volume={77}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.77.125438}, abstractNote={The effect of topology of single-walled carbon nanotubes (CNTs) on the diffusion dynamics of water confined in the armchair and zigzag CNTs was investigated. It was found that the activation energy of molecular diffusion in zigzag CNTs is greater than that in armchair ones at similar diameters, which leads to water molecules in zigzag CNT diffusing much slower than in armchair CNT. Further calculations of potential energy surfaces (PESs) of water in these two types of CNTs explain the mechanism of diffusion dynamics of confined water. This research shows that the topology of PESs inside CNT could control the diffusion behaviors of water inside it. Since topology of PESs inside CNT could be modified by various chemical and/or physical methods, this work indicates the possibility of controlling the diffusion behaviors inside the CNTs by molecular engineering approach, without changing its pore size.}, number={12}, journal={PHYSICAL REVIEW B}, author={Liu, Ying-Chun and Shen, Jia-Wei and Gubbins, Keith E. and Moore, Joshua D. and Wu, Tao and Wang, Qi}, year={2008}, month={Mar} }
 @article{sliwinska-bartkowiak_jazdzewska_huang_gubbins_2008, title={Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses}, volume={10}, ISSN={["1463-9084"]}, DOI={10.1039/b808246d}, abstractNote={We report a study of the effects of confinement in multi-walled carbon nanotubes and mesoporous silica glasses (SBA-15) on the solid structure and melting of both H(2)O and D(2)O ice, using differential scanning calorimetry, dielectric relaxation spectroscopy, and neutron diffraction. Multi-walled nanotubes of 2.4, 3.9 and 10 nm are studied, and the SBA-15 studied has pores of mean diameter 3.9 nm; temperatures ranging from approximately 110 to 290 K were studied. We find that the melting point is depressed relative to the bulk water for all systems studied, with the depression being greater in the case of the silica mesopores. These results are shown to be consistent with molecular simulation studies of freezing in silica and carbon materials. The neutron diffraction data show that the cubic phase of ice is stabilized by the confinement in carbon nanotubes, as well as in silica mesopores, and persists up to temperatures of about 240 K, above which there is a transition to the hexagonal ice structure.}, number={32}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Sliwinska-Bartkowiak, M. and Jazdzewska, M. and Huang, L. L. and Gubbins, K. E.}, year={2008}, pages={4909–4919} }
 @article{bhattacharya_coasne_hung_gubbins_2009, title={Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies}, volume={25}, ISSN={["0743-7463"]}, DOI={10.1021/la801560e}, abstractNote={We report the development of a realistic molecular model for mesoporous silica SBA-15, which includes both the large cylindrical mesopores and the smaller micropores in the pore walls. The methodology for modeling the SBA-15 structure involves molecular and mesoscale simulations combined with geometrical interpolation techniques. First, a mesoscale model is prepared by mimicking the synthesis process using lattice Monte Carlo simulations. The main physical features of this mesoscale pore model are then carved out of an atomistic silica block; both the mesopores and the micropores are incorporated from the mimetic simulations. The calculated pore size distribution, surface area, and simulated TEM images of the model structure are in good agreement with those obtained from experimental samples of SBA-15. We then investigate the adsorption of argon in this structure using Grand Canonical Monte Carlo (GCMC) simulations. The adsorption results for our SBA-15 model are compared with those for a similar model that does not include the micropores; we also compare with results obtained in a regular cylindrical pore. The simulated adsorption isotherm for the SBA-15 model shows semiquantitative agreement with the experimental isotherm for a SBA-15 sample having a similar pore size. We observe that the presence of the micropores leads to increased adsorption at low pressure compared to the case of a model without micropores in the pore walls. At higher pressures, for all models, the filling proceeds via the monolayer-multilayer adsorption on the mesopore surface followed by capillary condensation, which is mainly controlled by the mesopore diameter and is not influenced by the presence of the micropores.}, number={10}, journal={LANGMUIR}, author={Bhattacharya, Supriyo and Coasne, Benoit and Hung, Francisco R. and Gubbins, Keith E.}, year={2009}, month={May}, pages={5802–5813} }
 @inbook{bock_gubbins_pikunic_2008, title={Models of Porous Carbons}, ISBN={9780080444642}, url={http://dx.doi.org/10.1016/b978-008044464-2.50009-2}, DOI={10.1016/b978-008044464-2.50009-2}, abstractNote={Except for the fullerenes, carbon nanotubes, nanohorns, and schwarzites, porous carbons are usually disordered materials, and cannot at present be completely characterized experimentally. Methods such as X-ray and neutron scatter ing and high-resolution transmission electron microscopy (HRTEM) give partial structural information, but are not yet able to provide a complete description of the atomic structure. Nevertheless, atomistic models of carbons are needed in order to interpret experimental characterization data (adsorption isotherms, heats of adsorption, etc.). They are also a necessary ingredient of any theory or molecular simulation for the prediction of the behavior of adsorbed phases within carbons — including diffusion, adsorption, heat effects, phase transitions, and chemical reactivity.}, booktitle={Adsorption by Carbons}, publisher={Elsevier}, author={Bock, Henry and Gubbins, Keith E. and Pikunic, Jorge}, year={2008}, pages={103–132} }
 @article{shao_huang_zhou_lu_zhang_lu_jiang_gubbins_shen_2008, title={Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes}, volume={10}, ISSN={["1463-9076"]}, DOI={10.1039/b719033f}, abstractNote={Molecular dynamics simulations have been performed to investigate the hydration of Li(+), Na(+), K(+), F(-), and Cl(-) inside the carbon nanotubes at temperatures ranging from 298 to 683 K. The structural characteristics of the coordination shells of ions are studied, including the ion-oxygen radial distribution functions, the coordination numbers, and the orientation distributions of the water molecules. Simulation results show that the first coordination shells of the five ions still exist in the nanoscale confinement. Nevertheless, the first coordination shell structures of cations change more significantly than those of anions because of the preferential orientation of the water molecules induced by the carbon nanotube. The first coordination shells of cations are considerably less ordered in the nanotube than in the bulk solution, whereas the change of the first coordination shell structures of the anions is minor. Furthermore, the confinement induces the anomalous behavior of the coordination shells of the ions with temperature. The first coordination shell of K(+) are found to be more ordered as the temperature increases only in the carbon nanotube with the effective diameter of 1.0 nm, implying the enhancement of the ionic hydration with temperature. This is contrary to that in the bulk solution. The coordination shells of the other four ions do not have such behavior in the carbon nanotube with the effective diameter ranging from 0.73 to 1.00 nm. The easier distortion of the coordination shell of K(+) and the match of the shell size and the nanotube size may play roles in this phenomenon. The exchange of water molecules in the first coordination shells of the ions with the solution and the ion diffusion along the axial direction of the nanotube are also investigated. The mobility of the ions and the stability of the coordination shells are greatly affected by the temperature in the nanotube as in the bulk solutions. These results help to understand the biological and chemical processes at the high temperature.}, number={14}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Shao, Qing and Huang, Liangliang and Zhou, Jian and Lu, Linghong and Zhang, Luzheng and Lu, Xiaohua and Jiang, Shaoyi and Gubbins, Keith E. and Shen, Wenfeng}, year={2008}, pages={1896–1906} }
 @article{lisal_cosoli_smith_jain_gubbins_2008, title={Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons}, volume={272}, ISSN={["0378-3812"]}, DOI={10.1016/j.fluid.2008.07.015}, abstractNote={We report a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium for the NO dimerization reaction, 2NO ⇌ (NO)2, in disordered nanoporous carbons. We use the Reaction Ensemble Monte Carlo (RxMC) method [W.R. Smith, B. Tříska, J. Chem. Phys. 100 (1994) 3019–3027; J.K. Johnson, A.Z. Panagiotopoulos, K.E. Gubbins, Mol. Phys. 81 (1994) 717–733] to investigate the effects of temperature and bulk pressure on the reaction conversion in three models of disordered nanoporous carbons obtained from sucrose in equilibrium with a vapor reservoir. Atomistic models of the carbons used [S.K. Jain, R.J.-M. Pellenq, J.P. Pikunic, K.E. Gubbins, Langmuir 22 (2006) 9942–9948] were constructed using the Hybrid Reverse Monte Carlo method, differing by the processing conditions used in the preparation of the corresponding real material. In addition to the RxMC simulations, we test conventional macroscopic adsorption models, such as the Langmuir–Freundlich, multisite Langmuir, vacancy solution and ideal adsorption solution models, in connection with the ideal-gas model for the vapor reservoir to model the reaction equilibrium. Pure fluid adsorption isotherms needed as input to the macroscopic models for mixture adsorption are generated using the Gibbs Ensemble Monte Carlo or Grand Canonical Monte Carlo simulations. We analyze the effects of the confinement, temperature and bulk pressure on the NO dimerization reaction equilibrium in terms of the reactive adsorption isotherms. The RxMC simulations and thermodynamic modeling show that the sucrose-based carbons substantially increase the conversion of NO to (NO)2 with respect to the vapor reservoir, where the conversion is less than a few percent.}, number={1-2}, journal={FLUID PHASE EQUILIBRIA}, author={Lisal, Martin and Cosoli, Paolo and Smith, William R. and Jain, Surendra K. and Gubbins, Keith E.}, year={2008}, month={Oct}, pages={18–31} }
 @article{turner_brennan_lisal_smith_johnson_gubbins_2008, title={Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review}, volume={34}, ISSN={["1029-0435"]}, DOI={10.1080/08927020801986564}, abstractNote={Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more. A method with recent success in predicting the equilibrium behaviour of reactions under non-ideal conditions is the reaction ensemble Monte Carlo method (RxMC). RxMC has been applied to reactions confined in porous solids or near solid surfaces, reactions at high temperature and/or high pressure, reactions in solution and at phase interfaces. The only required information is a description of the intermolecular forces among the system molecules and standard free-energy data for the reacting components. Extensions of the original method include its combination with algorithms for systems involving phase equilibria, constant-enthalpy and constant-internal energy adiabatic conditions, a method to include reaction kinetics, a method to study the dynamics of reacting systems, and a mesoscale method to simulate long-chain molecule phase separation. This manuscript surveys the various applications and adaptations of the RxMC method to date. Additionally, the relationship between the RxMC method and other techniques that simulate chemical reaction behaviour is given, along with insight into some technical nuances not found in the pioneering papers.}, number={2}, journal={MOLECULAR SIMULATION}, author={Turner, C. Heath and Brennan, John K. and Lisal, Martin and Smith, William R. and Johnson, J. Karl and Gubbins, Keith E.}, year={2008}, pages={119–146} }
 @inproceedings{hung_coasne_gubbins_siperstein_thommes_sliwinska-bartkowiak_2006, title={A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials}, volume={160}, DOI={10.1016/s0167-2991(07)80021-8}, abstractNote={We present a detailed simulation study of the hysteresis loop in conical pores and in cylindrical pores with periodic constrictions to understand how the non-uniformity of the pore diameter along the pore axis would affect the hysteresis loop. The shape and size of the loop in the conical pores (with and without closed ends) are modified by the cone angle because of the change in the curvature of the menisci at the pore ends. In periodically constricted cylindrical pores, the shape and size of the hysteresis loop are not significantly altered by the pore length or by the presence of a closed end because condensation and evaporation in this type of pore occur in the individual pore sections. Similar hysteresis loops have been found in experimental studies, suggesting that structures of the type modelled here occur in real materials.}, booktitle={Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005}, author={Hung, F. R. and Coasne, B. and Gubbins, Keith and Siperstein, F. R. and Thommes, M. and Sliwinska-Bartkowiak, M.}, year={2006}, pages={153–160} }
 @inbook{santiso_huang_kostov_george_gubbins_nardelli_2007, place={Valencia, CA}, title={Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials}, booktitle={Quantum Chemical Calculations of Surfaces and Interfaces of Materials}, publisher={American Scientific Publishers}, author={Santiso, Erik E. and Huang, Liping and Kostov, Milen K. and George, Aaron M. and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, editor={Basiuk, V.A. and Ugliengo, P.Editors}, year={2007} }
 @article{coasne_jain_gubbins_2007, title={Adsorption and dynamics of argon in porous carbons}, volume={141}, DOI={10.1141/epjst/e2007-00022-2}, journal={European Physical Journal. Special Topics}, author={Coasne, B. and Jain, S. K. and Gubbins, Keith}, year={2007}, pages={121–125} }
 @article{ratajczak_sliwinska-bartkowiak_coasne_gubbins_2007, title={An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study}, volume={353}, ISSN={["1873-4812"]}, DOI={10.1016/j.jnoncrysol.2007.01.090}, abstractNote={We report a simulation study of the system m-nitrotoluene–n-decane, showing an apparent critical point, which lies in their metastable, experimentally inaccessible state, below their melting point, affecting physical and chemical properties of this systems in the stable liquid phase. The presence of the apparent critical point in this mixture has been experimentally observed by the non-linear dielectric effect (NDE) as an anomalous increase in the NDE values typical of critical concentrations. The phase diagrams of this mixture have evidenced that the system freezes in the homogenous phase and its melting point is higher than its critical temperature [M. Śliwińska-Bartkowiak, B. Szurkowski, T. Hilczer, Chem. Phys. Lett. 94 (1983) 609, M. Śliwińska-Bartkowiak, Ber. Bunsengess. Phys. Chem. 94 (1990) 64, M. Śliwińska-Bartkowiak, Phys. Lett. A 128 (1988) 84]. For such a system, we performed Monte Carlo simulations aimed at analyzing the kind of phase transition observed, and their conditions of their occurrence in a Lennard-Jones mixture. The enthalpy, configurational energy and radial distribution function have been estimated by the MC simulation method in the NPT system. Immiscibility conditions according to Hoheisel [M. Schoen, C. Hoheisel, Mol. Phys. 57 (1986) 65] approach have also been discussed.}, number={47-51}, journal={JOURNAL OF NON-CRYSTALLINE SOLIDS}, author={Ratajczak, B. and Sliwinska-Bartkowiak, M. and Coasne, B. and Gubbins, K. E.}, year={2007}, month={Dec}, pages={4565–4569} }
 @article{bock_gubbins_schoen_2007, title={Anisotropic self-diffusion in nanofluidic structures}, volume={111}, ISSN={["1932-7455"]}, DOI={10.1021/jp071861y}, abstractNote={By means of equilibrium molecular dynamics simulations, we investigate self-diffusion in a “simple” fluid confined to nanoscopic slit-pores. The pore walls are decorated with wettable and nonwettable chemical “stripes” that alternate in the x direction and are assumed infinitely long in the y direction. We consider the impact of pore width as well as variations of the width of the wettable stripes dwet. Depending on these model parameters and the thermodynamic conditions, the confined fluid may exist as one of three morphologically distinct phases:  a thin fluid film adsorbed by the wettable stripes, a fluid bridge spanning the gap between the (aligned) stripes on the two opposite substrates, or a nanostructured liquid where molecules occupy the entire space between the substrate surfaces. By analyzing mean square displacements, velocity autocorrelation functions, and their power spectra, a detailed picture of mass transport and its relation to substrate decoration emerges. In particular, we find that the...}, number={43}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Bock, Henry and Gubbins, Keith E. and Schoen, Martin}, year={2007}, month={Nov}, pages={15493–15504} }
 @article{hung_bhattacharya_coasne_thommes_gubbins_2007, title={Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment}, volume={13}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-007-9034-4}, number={5-6}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Hung, Francisco R. and Bhattacharya, Supriyo and Coasne, Benoit and Thommes, Matthias and Gubbins, Keith E.}, year={2007}, month={Dec}, pages={425–437} }
 @article{bock_gubbins_klapp_2007, title={Coarse graining of nonbonded degrees of freedom}, volume={98}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.98.267801}, abstractNote={We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N-2 of the original particles plus a bead representing the two remaining particles. As a direct consequence of the lack of bonding interactions, the resulting effective potential becomes independent of the bead coordinates, i.e., ideal-gas-like, in the thermodynamic limit. Thus, there are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system.}, number={26}, journal={PHYSICAL REVIEW LETTERS}, author={Bock, H. and Gubbins, K. E. and Klapp, S. H. L.}, year={2007}, month={Jun} }
 @article{santiso_kostov_george_nardelli_gubbins_2007, title={Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design}, volume={38}, ISSN={0931-7597 1522-2667}, url={http://dx.doi.org/10.1002/chin.200734275}, DOI={10.1002/chin.200734275}, abstractNote={AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.}, number={34}, journal={ChemInform}, publisher={Wiley}, author={Santiso, Erik E. and Kostov, Milen K. and George, Aaron M. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2007}, month={Aug} }
 @article{santiso_kostov_george_nardelli_gubbins_2007, title={Confinement effects on chemical reactions - Toward an integrated rational catalyst design}, volume={253}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2006.12.121}, abstractNote={Most chemical reactions of practical interest are carried out in nano-structured materials, which can enhance reactions due to their large specific surface area, their interactions with the reacting mixture and confinement effects. An experimental investigation of the role of each possible catalytic effect is challenging, since experimental measurements reflect an integration over multiple effects. In this work, we present a review of our most recent research on some of the factors that can influence a chemical reaction in confinement through the study of several model systems. We first consider the influence of steric hindrance on the equilibrium and kinetics for the rotational isomerizations of several small hydrocarbons [E.E. Santiso, M. Buongiorno Nardelli, K.E. Gubbins, Proc. Natl. Acad. Sci. U.S.A., (2007), in press]. These examples illustrate how reaction rates can vary doubly exponentially with the dimensions of the confining material (the ‘shape-catalytic’ effect). As a second example, we consider the unimolecular decomposition of formaldehyde on graphitic carbon pores of various sizes [E.E. Santiso, A.M. George, K.E. Gubbins, M. Buongiorno Nardelli, J. Chem. Phys. 125 (2006) 084711]. These results illustrate the influence of electrostatic interactions with the supporting material on the reaction mechanism and equilibrium yield for reactions involving a charge transfer. As a final example, we consider the interaction of a water molecule with a defective carbon substrate as an example of a chemical interaction that can be enhanced through a shape-catalytic effect. We first show using ab initio calculations how a vacancy site on a graphene surface can induce the thermal splitting of water at relatively low temperatures [M.K. Kostov, E.E. Santiso, A.M. George, K.E. Gubbins, M. Buongiorno Nardelli, Phys. Rev. Lett. 95 (2005) 136105]. We then examine the dissociation on a vacancy site on a nanotube surface, which shows the shape-catalytic effect of the surface curvature. These results are a first step toward the design of catalytic materials that take advantage of different enhancing effects simultaneously.}, number={13}, journal={APPLIED SURFACE SCIENCE}, author={Santiso, Erik E. and Kostov, Milen K. and George, Aaron M. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2007}, month={Apr}, pages={5570–5579} }
 @inbook{coasne_czwartos_gubbins_hung_sliwinska-bartkowiak_2007, title={Confinement effects on freezing of binary mixtures}, volume={160}, ISBN={9780444520227}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(07)80086-3}, DOI={10.1016/s0167-2991(07)80086-3}, abstractNote={We report molecular simulations and experimental measurements of the freezing and melting of mixtures confined in nanopores. Dielectric relaxation spectroscopy was used to determine the experimental phase diagram of mixtures confined in activated carbon fibers. Grand Canonical Monte Carlo simulations combined with the parallel tempering technique were used to model the freezing of several Lennard - Jones mixtures in graphite slit pores. The effect of confinement is discussed for mixtures having a simple solid solution or an azeotropic solid - liquid phase diagram. We also investigate how the competition between the wall -fluid and fluid - fluid interactions affects the freezing temperature of the confined system. The structure of the crystal phase in the simulations is also investigated by means of positional and bond-orientational pair correlation functions and bond-order parameters.}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Coasne, Benoit and Czwartos, Joanna and Gubbins, Keith E. and Hung, Francisco R. and Sliwinska-Bartkowiak, Malgorzata}, year={2007}, pages={667–674} }
 @article{dietsch_eltekov_bock_gubbins_findenegg_2007, title={Crossover from normal to inverse temperature dependence in the adsorption of nonionic surfactants at hydrophilic surfaces and pore walls}, volume={111}, ISSN={["1932-7455"]}, DOI={10.1021/jp0747656}, abstractNote={The adsorption of the nonionic surfactant C8E4 from its aqueous solutions to the pore walls of four controlled-pore silica glass (CPG) materials of different mean pore widths (10−50 nm) has been studied in a temperature range from 5 to 45 °C, that is, close to the lower critical temperature of liquid−liquid phase separation of the bulk system (Tc ≈ 40 °C). Pronounced S-shaped isotherms, with a normal temperature dependence of the adsorption in the initial low-affinity region but an inverse temperature dependence in the plateau region, are found with all CPG materials. The experimental adsorption isotherms are compared with predictions of a theoretical model (Phys. Rev. Lett. 2004, 92, 135701), which takes into account H-bonding and micelle formation in the bulk and at the surface. It is found that this model reproduces all peculiarities of the adsorption in the present systems. The following conclusions emerge from this analysis:  (1) At low bulk concentrations, the surfactant is adsorbed only in monomeri...}, number={43}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Dietsch, Oliver and Eltekov, Anton and Bock, Henry and Gubbins, Keith E. and Findenegg, Gerhard H.}, year={2007}, month={Nov}, pages={16045–16054} }
 @article{coasne_jain_naamar_gubbins_2007, title={Freezing of argon in ordered and disordered porous carbon}, volume={76}, ISSN={["1098-0121"]}, DOI={10.1103/physrevb.76.085416}, abstractNote={We report a molecular simulation study on the freezing of argon within two models of activated porous carbons. Model A is a regular slit-shaped nanopore, which represents an ordered graphitic porous carbon with a single pore width. Model B is a realistic sample of a disordered porous carbon obtained from reverse Monte Carlo. The morphological pore shape and topological pore connectivity disorders of model B represent in a realistic way the complex porous structure of materials obtained after carbonization and activation of pure saccharose. This study is aimed at estimating how the effect of disorder of the porous material affects freezing and melting of simple adsorbates. Freezing of argon in the slit pore model conforms to the classical behavior for an adsorbate confined in a strongly attractive pore; the in-pore freezing temperature is higher than that of the bulk fluid, and the shift in freezing temperature increases with decreasing pore size. It is found that the two-dimensional crystal layers of argon within the slit pores have a hexagonal structure i.e., triangular symmetry. Freezing of argon within model B strongly departs from that observed for model A. No crystallization is observed for argon in the complex porosity of model B. Nevertheless the confined phase undergoes structural changes at a temperature T=115 K; this temperature is close to the freezing temperature found for the slit pore with width H=1.1 nm, which corresponds to the mean pore size in model B. For temperatures larger than T =115 K, the confined phase in model B exhibits a liquid-like behavior as revealed from pair correlation functions and bond-order parameters. On the other hand, the confined phase for T115 K has more shortrange order than the liquid phase but its overall behavior remains liquid-like. Our results indicate that the changes observed at T115 K are due 1 to the appearance in the confined phase of a small amount of crystal atoms and 2 to the fact that the fraction of liquid-like atoms having at least seven nearest neighbors reaches a plateau value of 80%. The results provide a basis for the interpretation of experiments such as NMR and scattering experiments on freezing in disordered porous materials.}, number={8}, journal={PHYSICAL REVIEW B}, author={Coasne, Benoit and Jain, Surendra K. and Naamar, Linda and Gubbins, Keith E.}, year={2007}, month={Aug} }
 @article{santiso_nardelli_gubbins_2008, title={Isomerization kinetics of small hydrocarbons in confinement}, volume={14}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-007-9075-8}, number={2-3}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jun}, pages={181–188} }
 @inproceedings{bhattacharya_coasne_hung_gubbins_2006, title={Modeling triblock surfactant templated mesoporous silicas (MCF and SBA-15): A mimetic simulation study}, volume={160}, DOI={10.1016/s0167-2991(07)80068-1}, abstractNote={We have developed models for templated mesoporous silicas such as Mesostructured Cellular Foams and SBA-15. The first part of our work elaborates the effect of oil concentration on the pore morphology of the triblock surfactant templated mesoporous materials. Our Lattice Monte Carlo simulations mimic the synthesis process by equilibrating a mixture of triblock surfactant, oil, water and silica at a constant temperature and density. With increasing oil concentration, we find the pore geometry to change according to the sequence: cylinders → lamellae → mesocells, which is in qualitative agreement with experimental results. In the second part of our work, we develop realistic atomistic models of the SBA-15 material, starting from the mesoscale model obtained from Lattice Monte Carlo simulations. Both the pore surface heterogeneity and the micropores are derived from the mimetic simulations. The simulated TEM and pore size distribution of the model qualitatively resemble the real material.}, booktitle={Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005}, author={Bhattacharya, S. and Coasne, B. and Hung, F. R. and Gubbins, Keith}, year={2006}, pages={527–534} }
 @article{shao_huang_zhou_lu_zhang_lu_jiang_gubbins_zhu_shen_et al._2007, title={Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes}, volume={111}, ISSN={["1932-7455"]}, DOI={10.1021/jp0736140}, abstractNote={Equilibrium molecular dynamics simulations have been performed to investigate the structural characteristics of ethanol molecules confined in single-walled, pristine armchair carbon nanotubes with a length of 2.5 nm and diameters ranging from 0.68 to 1.35 nm in an open ethanol reservoir at 298.0 K and 100.0 kPa by all-atom and united-atom models. Both models present similar results. Structural properties of confined ethanol molecules are analyzed in terms of the average number of hydrogen bonds, radial density distributions of methyl and hydroxyl groups, orientation distributions of the methyl−methylene bond, oxygen−hydrogen bond and dipole moment, and molecular conformations as a function of the diameter of carbon nanotubes. The results indicate that the behavior of the nonpolar part of confined ethanol molecules changes monotonically with the diameter, whereas that of the polar part changes non-monotonically. The different dependence on diameter indicates that the wall−fluid interactions determine the b...}, number={43}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Shao, Q. and Huang, L. L. and Zhou, J. and Lu, L. H. and Zhang, L. Z. and Lu, X. H. and Jiang, S. Y. and Gubbins, Keith and Zhu, Y. D. and Shen, W. F. and et al.}, year={2007}, month={Nov}, pages={15677–15685} }
 @article{coasne_alba-simionesco_audonnet_dosseh_gubbins_2007, title={Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas}, volume={13}, ISSN={["0929-5607"]}, DOI={10.1007/s10450-007-9051-3}, number={5-6}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Coasne, Benoit and Alba-Simionesco, Christiane and Audonnet, Fabrice and Dosseh, Gilberte and Gubbins, Keith E.}, year={2007}, month={Dec}, pages={485–490} }
 @inproceedings{jain_pellenq_gubbins_2007, title={STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD}, ISBN={9789812770257 9789812770264}, url={http://dx.doi.org/10.1142/9789812770264_0007}, DOI={10.1142/9789812770264_0007}, abstractNote={We present molecular models for 3 saccharose based carbons of different densities obtained using a Reverse Monte Carlo (RMC) protocol which incorporates an energy constraint. The radial distribution functions of the simulated models are in good agreement with experiment. Moreover, 3 and 4 member carbon rings, reported in the literature for many modeling studies of carbon, are absent or extremely rare in our final structural models. These small member rings are high energy structures and are believed to be an artifact of the usual RMC method. The presence of the energy penalty term in our simulation protocol penalizes the formation of these structures. Using a ring connectivity analysis method that we developed, we find that these atomistic models of carbons are made up of defective graphene segments twisted in a complex way. These graphene segments are largely made up of 6 carbon member rings, but also contain some 5 and 7 carbon member rings. We also found that in addition to the graphene segments there are some carbon chains which do not belong to any graphene segments. To characterize our models, we calculated the geometric pore size distribution and also simulated the adsorption of argon at 77.4 K in the models using GCMC simulations. The adsorption isotherm obtained for all three models are representative of microporous carbons.}, booktitle={Adsorption}, publisher={WORLD SCIENTIFIC}, author={Jain, S. K. and Pellenq, R. J. M. and Gubbins, K. E.}, year={2007}, month={Sep} }
 @inproceedings{jain_fuhr_pellenq_pikunic_bichara_gubbins_2006, title={Stability of porous carbon structures obtained from reverse Monte Carlo using tight binding and bond order Hamiltonians}, volume={160}, DOI={10.1016/s0167-2991(07)80023-1}, abstractNote={The constrained Reverse Monte-Carlo (RMC) technique [1,2] was used to generate atomic configurations of disordered microporous carbons in a previous work. However, a carbon structure obtained from RMC is a result of the fitting to some structural data such as obtained from X-ray diffraction; it does not guarantee the stability of the resulting models when a realistic interatomic potential is used. In the present work, we studied the stability of these RMC structures using canonical Monte-Carlo simulations. Two different descriptions of the carbon-carbon and carbon-hydrogen interactions are used, both encompassing the bonding processes characteristic of carbon chemistry. The first approach is based on a bond-order potential while the second considers a tight binding model. We found that the structures obtained from RMC simulations undergo local structural changes upon relaxation, however the porous structure of the models remains intact.}, booktitle={Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005}, author={Jain, S. K. and Fuhr, J. and Pellenq, R. J. M. and Pikunic, J. P. and Bichara, C. and Gubbins, Keith}, year={2006}, pages={169–176} }
 @article{coasne_gubbins_hung_jain_2006, title={Adsorption and structure of argon in activated porous carbons}, volume={32}, ISSN={["1029-0435"]}, DOI={10.1080/08927020600675707}, abstractNote={Molecular simulations are used to investigate the adsorption and structure of argon in ordered and disordered models of porous carbons. The ordered porous carbon (model A) is an assembly of regular slit pores of different sizes, while the disordered porous carbon (model B) is a structural model that reproduces the complex pore shape and pore connectivity of saccharose-based porous carbons. The same pore size distribution is used for models A and B so that we are able to estimate, for similar confinement effects, how the disorder of the porous material affects the adsorption and structure of the confined fluid. Adsorption of argon at 77.4 K in the two models is studied using Grand Canonical Monte Carlo simulations. The structure of the confined fluid is analyzed using crystalline bond order parameters and positional or bond orientational pair correlation functions. The filling pressure for the assembly of slit pores is much lower than that for the disordered porous carbon. It is also found that the isosteric heat of adsorption for the ordered porous model overestimates that for the disordered porous model. The results suggest that the agreement between models A and B would be improved if the same density of carbon atoms were used in these two models. Strong layering of Ar is observed at all pressures for model A. The confined phase is composed of liquid-like layers at low-pressures, which crystallize into well-defined hexagonal 2D crystals after complete filling of the pores. The structure of argon in the disordered porous carbon strongly departs from that in the slit pore model. Although its structure remains liquid-like overall, argon confined in model B is composed of both crystalline clusters and amorphous (solid or liquid) nano-domains.}, number={7}, journal={MOLECULAR SIMULATION}, author={Coasne, Benoit and Gubbins, Keith E. and Hung, Francisco R. and Jain, Surendra K.}, year={2006}, month={Jun}, pages={557–566} }
 @article{coasne_jain_gubbins_2006, title={Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons}, volume={104}, ISSN={["1362-3028"]}, DOI={10.1080/00268970601012736}, abstractNote={Grand Canonical Monte Carlo and Molecular Dynamics simulations are used to investigate the adsorption and dynamics of argon in ordered and disordered models of porous carbons. The ordered porous carbon (model A) is a regular slit pore made up of graphene sheets. The disordered porous carbon (model B) is a structural model that reproduces the morphological (pore shape) and topological (pore connectivity) disorders of saccharose-based porous carbons. Three pore widths, H = 7, 11, and 15 Å, are selected for model A; they correspond to the smaller, mean, and larger pore sizes of model B. The filling pressures for the graphite slit pores are lower than those for the disordered porous carbon. It is also found that model A is not able to capture the behaviour of the isosteric heat of adsorption of model B. For all pressures, the confined phase in model A is composed of well-defined layers, which crystallize into hexagonal 2D crystals after complete filling of the pores. In contrast, the structure of argon in the disordered porous carbon remains liquid-like overall. It is also found that the slit pore model cannot reproduce the dynamics of argon in the disordered porous carbon. While the self-diffusivity of argon in model A decreases with increasing loading, it exhibits a maximum for model B. Such a non-monotonic behaviour of the self-diffusivity for the disordered porous carbon can be explained by the surface (energetic) heterogeneities of the material.}, number={22-24}, journal={MOLECULAR PHYSICS}, author={Coasne, B. and Jain, S. K. and Gubbins, K. E.}, year={2006}, pages={3491–3499} }
 @article{santiso_george_gubbins_nardelli_2006, title={Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde}, volume={125}, ISSN={["1089-7690"]}, DOI={10.1063/1.2220566}, abstractNote={As part of an effort to understand the effect of confinement by porous carbons on chemical reactions, we have carried out density functional theory calculations on the unimolecular decomposition of formaldehyde within graphitic carbons. Our results show that the interactions with the carbon walls result in a lowering of the reaction barrier. For larger pores, there is also a shift of the equilibrium towards the formation of carbon monoxide and hydrogen at low temperatures. This trend is reversed for small pore sizes.}, number={8}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Santiso, Erik E. and George, Aaron M. and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2006}, month={Aug} }
 @misc{alba-simionesco_coasne_dosseh_dudziak_gubbins_radhakrishnan_sliwinska-bartkowiak_2006, title={Effects of confinement on freezing and melting}, volume={18}, ISSN={["1361-648X"]}, DOI={10.1088/0953-8984/18/6/R01}, abstractNote={We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting. We consider both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials). The most commonly used molecular simulation, theoretical and experimental methods are first presented. We also provide a brief description of the most widely used porous materials. The current state of knowledge on the effects of confinement on structure and freezing temperature, and the appearance of new surface-driven and confinement-driven phases are then discussed. We also address how confinement affects the glass transition.}, number={6}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Alba-Simionesco, C. and Coasne, B. and Dosseh, G. and Dudziak, G. and Gubbins, K. E. and Radhakrishnan, R. and Sliwinska-Bartkowiak, M.}, year={2006}, month={Feb}, pages={R15–R68} }
 @article{bhattacharya_gubbins_2006, title={Fast method for computing pore size distributions of model materials}, volume={22}, ISSN={["0743-7463"]}, DOI={10.1021/la052651k}, abstractNote={Recently developed atomistic models of highly disordered nanoporous materials offer hope for a much more realistic description of the pore morphology and topology in such materials; however, a factor limiting their application has been the computationally intensive characterization of the models, particularly determination of the pore size distribution. We report a new technique for fast computation of pore size distributions of model materials from knowledge of the molecular coordinates. The pore size distribution (PSD) is defined as the statistical distribution of the radius of the largest sphere that can be fitted inside a pore at a given point. Using constrained nonlinear optimization, we calculate the maximum radii of test particles at random points inside the pore cavity. The final pore size distribution is then obtained by sampling the test particle radii using Monte Carlo integration. The computation time depends on factors such as the number of atoms, the sampling resolution, and the desired accuracy. However, even for large systems, PSDs with very high accuracy (>99.9%) are obtained in less than 24 h on a 3 GHz Pentium IV processor. The technique is validated by applying it to model structures, whose pore size distributions are already known. We then apply this method to investigate the pore structures of several mesoporous silica models such as SBA-15 and mesostructured cellular foams.}, number={18}, journal={LANGMUIR}, author={Bhattacharya, Supriyo and Gubbins, Keith E.}, year={2006}, month={Aug}, pages={7726–7731} }
 @article{coasne_jain_gubbins_2006, title={Freezing of fluids confined in a disordered nanoporous structure}, volume={97}, number={10}, journal={Physical Review Letters}, author={Coasne, B. and Jain, S. K. and Gubbins, K. E.}, year={2006} }
 @article{ohba_inaguma_kondo_kanoh_noguchi_gubbins_kajiro_kaneko_2006, title={GCMC simulations of dynamic structural change of Cu-organic crystals with N-2 adsorption}, volume={1}, ISSN={["1745-8080"]}, DOI={10.1080/17458080500447241}, abstractNote={N2 adsorption on Cu–organic crystals [Cu(bpy)2(BF4)2] (bpy = bipyridine) at 77 K begins suddenly at P/P 0 = 0.1. This unique adsorption is named gate adsorption. Gate adsorption is associated with the change of crystal structure from GCMC and dynamic GCMC simulations. An expansion of 10% opens internal pore spaces in the crystal, giving rise to gate adsorption. The complete filling of the internal spaces with N2 molecules induces an expansion of 30%.}, number={1}, journal={JOURNAL OF EXPERIMENTAL NANOSCIENCE}, author={Ohba, T. and Inaguma, Y. and Kondo, A. and Kanoh, H. and Noguchi, H. and Gubbins, K. E. and Kajiro, H. and Kaneko, K.}, year={2006}, pages={91–95} }
 @inproceedings{nguyen_bhatia_jain_gubbins_2006, title={Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies}, ISBN={1424404525}, url={http://dx.doi.org/10.1109/iconn.2006.340708}, DOI={10.1109/iconn.2006.340708}, abstractNote={This paper presents results of the reconstruction of a saccharose-based activated carbon (CS1000a) using hybrid reverse Monte Carlo simulation, recently proposed by Opletal et al. (2002). Interaction between carbon atoms in the simulation is modeled by an environment dependent interaction potential (EDIP) (Marks, 2002). The reconstructed structure shows predominance of sp2 over sp3 bonding while significant proportion of sp hybrid bonding is also observed. The latter is compared with that obtained from argon adsorption at 87 K using our recently proposed characterization procedure (Nguyen and Bhatia, 2004), the finite wall thickness (FWT) model. Further, the authors determine self diffusivities of argon and nitrogen in the constructed carbon as functions of loading. It is found that while there is a maximum in the diffusivity with respect to loading, as previously observed by Pikunic et al. (2003), diffusivities in the present work are ten times larger than those obtained in the prior work due to the smaller pore size and lower porosity of carbon used by Pikunic et al.(2003).}, booktitle={2006 International Conference on Nanoscience and Nanotechnology}, publisher={IEEE}, author={Nguyen, Thanh and Bhatia, Suresh and Jain, Surrendras and Gubbins, Keith}, year={2006} }
 @article{silbermann_klapp_schoen_chennamsetty_bock_gubbins_2006, title={Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials}, volume={124}, ISSN={["1089-7690"]}, DOI={10.1063/1.2161207}, abstractNote={This paper is devoted to equilibrium molecular-dynamics (MD) simulations of a fully atomistic model of binary mixtures of water (component 1) and ethanol (component 2). We investigate ways to extract from these simulations effective, pairwise additive potentials suitable to describe the interactions between coarse-grained molecules (i.e., beads) in corresponding mesoscale dissipative particle-dynamics simulations. The fully atomistic model employed in MD simulations is mapped onto an implicit water model, where the internal degrees of freedom of ethanol and all the degrees of freedom of water are integrated out. This gives us an effective one-component system consisting only of ethanol beads. The effective interaction potential between a pair of ethanol beads, Φ(R), is approximated at three levels of sophistication. At the lowest one, we approximate Φ(R) by the potential of mean force between the centers of mass of two ethanol beads calculated in the fully atomistic MD simulations; at the second level, we take Φ(R) to be the potential linked to total and direct correlation functions in the hypernetted-chain closure of the Ornstein-Zernike equation. At the third level we approximate Φ(R) numerically by improving it iteratively through the Boltzmann inversion scheme. Our results indicate that the level-one approach works only at the lowest (8 wt %) concentration; the level-two approach works only up to intermediate ethanol concentrations (ca. 50 wt %). Only the Boltzmann inversion scheme works for all, up to the highest concentration considered (70 wt %).}, number={7}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Silbermann, JR and Klapp, SHL and Schoen, M and Chennamsetty, N and Bock, H and Gubbins, KE}, year={2006}, month={Feb} }
 @article{jain_gubbins_pellenq_pikunic_2006, title={Molecular modeling and adsorption properties of porous carbons}, volume={44}, ISSN={["0008-6223"]}, DOI={10.1016/j.carbon.2006.04.034}, abstractNote={In this work, we calculate the adsorption isotherms and isosteric heat of argon in molecular models of saccharose coke obtained via the Hybrid Reverse Monte Carlo method. In the first route (method A), the molecular models were built by considering only carbon atoms, and all other heteroatoms present were neglected. In the second route (method B), the molecular models were built by considering carbon and hydrogen atoms. We find that the models obtained via method B have smaller pores as compared to the models obtained via method A. This is reflected in the adsorption properties. The amount adsorbed is less in models obtained via method B as compared to method A. We also find that the isosteric heat calculated in the models obtained via method B match the experimental data more closely as compared to models obtained from method A.}, number={12}, journal={CARBON}, author={Jain, Surendra K. and Gubbins, Keith E. and Pellenq, Roland J. -M. and Pikunic, Jorge P.}, year={2006}, month={Oct}, pages={2445–2451} }
 @article{jain_pellenq_pikunic_gubbins_2006, title={Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method}, volume={22}, ISSN={["0743-7463"]}, DOI={10.1021/la053402z}, abstractNote={We apply a simulation protocol based on the reverse Monte Carlo (RMC) method, which incorporates an energy constraint, to model porous carbons. This method is called hybrid reverse Monte Carlo (HRMC), since it combines the features of the Monte Carlo and reverse Monte Carlo methods. The use of the energy constraint term helps alleviate the problem of the presence of unrealistic features (such as three- and four-membered carbon rings), reported in previous RMC studies of carbons, and also correctly describes the local environment of carbon atoms. The HRMC protocol is used to develop molecular models of saccharose-based porous carbons in which hydrogen atoms are taken into account explicitly in addition to the carbon atoms. We find that the model reproduces the experimental pair correlation function with good accuracy. The local structure differs from that obtained with a previous model (Pikunic, J.; Clinard, C.; Cohaut, N.; Gubbins, K. E.; Guet, J. M.; Pellenq, R. J.-M.; Rannou, I.; Rouzaud, J. N. Langmuir 2003, 19 (20), 8565). We study the local structure by calculating the nearest neighbor distribution, bond angle distribution, and ring statistics.}, number={24}, journal={LANGMUIR}, author={Jain, Surendra K. and Pellenq, Roland J. -M. and Pikunic, Jorge P. and Gubbins, Keith E.}, year={2006}, month={Nov}, pages={9942–9948} }
 @article{jain_gubbins_2007, title={Ring connectivity: Measuring network connectivity in network covalent solids}, volume={23}, ISSN={["0743-7463"]}, DOI={10.1021/la0534017}, abstractNote={In atomistic models of amorphous materials, ring statistics provide a measure of medium-range order. However, while ring statistics tell us the number of rings present in the model, they do not give us any information about the arrangement of rings, e.g., whether the rings are clustered and how big the cluster is. In this work we present a method to calculate the ring connectivity, or clustering, of rings. We first calculate the rings present in the model using the shortest path criteria of Franzblau and then find the rings that are connected together and group them into clusters. We apply our method to a set of models of disordered carbons, obtained using a reverse Monte Carlo procedure developed in a recent work. We found that in these carbon models the five-, six-, and seven-membered rings are connected together, forming clusters. After isolating the clusters, we found that they resemble defective graphene segments twisted in a complex way. The clusters give further insight about the arrangement of carbon atoms in microporous carbons at a larger length scale. Moreover, the method can be applied to any network covalent solid that contains rings and thus gives information about the ring connectivity present in such materials.}, number={3}, journal={LANGMUIR}, author={Jain, Surendra K. and Gubbins, Keith E.}, year={2007}, month={Jan}, pages={1123–1130} }
 @article{striolo_chialvo_cummings_gubbins_2006, title={Simulated water adsorption in chemically heterogeneous carbon nanotubes}, volume={124}, ISSN={["1089-7690"]}, DOI={10.1063/1.2171349}, abstractNote={Grand canonical Monte Carlo simulations are used to study the adsorption of water in single-walled (10:10), (12:12), and (20:20) carbon nanotubes at 298K. Water is represented by the extended simple point charge model and the carbon atoms as Lennard-Jones spheres. The nanotubes are decorated with different amounts of oxygenated sites, represented as carbonyl groups. In the absence of carbonyl groups the simulated isotherms are characterized by negligible amounts of water uptake at low pressures, sudden and complete pore filling once a threshold pressure is reached, and wide adsorption-desorption hysteresis loops. In the presence of a few carbonyl groups the simulated adsorption isotherms are characterized by pore filling at lower pressures and by narrower adsorption-desorption hysteresis loops compared to the results obtained in the absence of carbonyl groups. Our results show that the distribution of the carbonyl groups has a strong effect on the adsorption isotherms. For carbonyl groups localized in a narrow section the adsorption of water may be gradual because a cluster of adsorbed water forms at low pressures and grows as the pressure increases. For carbonyl groups distributed along the nanotube the adsorption isotherm is of type V.}, number={7}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Striolo, A and Chialvo, AA and Cummings, PT and Gubbins, KE}, year={2006}, month={Feb} }
 @article{nguyen_bhatia_jain_gubbins_2006, title={Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies}, volume={32}, ISSN={["1029-0435"]}, DOI={10.1080/08927020600675699}, abstractNote={We present results of the reconstruction of a saccharose-based activated carbon (CS1000a) using hybrid reverse Monte Carlo (HRMC) simulation, recently proposed by Opletal et al. [1]. Interaction between carbon atoms in the simulation is modeled by an environment dependent interaction potential (EDIP) [2,3]. The reconstructed structure shows predominance of sp2 over sp3 bonding, while a significant proportion of sp hybrid bonding is also observed. We also calculated a ring distribution and geometrical pore size distribution of the model developed. The latter is compared with that obtained from argon adsorption at 87 K using our recently proposed characterization procedure [4], the finite wall thickness (FWT) model. Further, we determine self-diffusivities of argon and nitrogen in the constructed carbon as functions of loading. It is found that while there is a maximum in the diffusivity with respect to loading, as previously observed by Pikunic et al. [5], diffusivities in the present work are 10 times larger than those obtained in the prior work, consistent with the larger pore size as well as higher porosity of the activated saccharose carbon studied here.}, number={7}, journal={MOLECULAR SIMULATION}, author={Nguyen, T. X. and Bhatia, S. K. and Jain, S. K. and Gubbins, K. E.}, year={2006}, month={Jun}, pages={567–577} }
 @article{santiso_george_turner_kostov_gubbins_buongiorno-nardelli_sliwinska-bartkowiak_2005, title={Adsorption and catalysis: The effect of confinement on chemical reactions}, volume={252}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2005.02.101}, abstractNote={Confinement within porous materials can affect chemical reactions through a host of different effects, including changes in the thermodynamic state of the system due to interactions with the pore walls, selective adsorption, geometrical constraints that affect the reaction mechanism, electronic perturbation due to the substrate, etc. In this work, we present an overview of some of our recent research on some of these effects, on chemical equilibrium, kinetic rates and reaction mechanisms. We also discuss our current and future directions for research in this area.}, number={3}, journal={APPLIED SURFACE SCIENCE}, author={Santiso, EE and George, AM and Turner, CH and Kostov, MK and Gubbins, KE and Buongiorno-Nardelli, M and Sliwinska-Bartkowiak, M}, year={2005}, month={Oct}, pages={766–777} }
 @article{coasne_hung_pellenq_siperstein_gubbins_2006, title={Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness}, volume={22}, ISSN={["0743-7463"]}, DOI={10.1021/la051676g}, abstractNote={This paper reports the development and testing of atomistic models of silica MCM-41 pores. Model A is a regular cylindrical pore having a constant section. Model B has a surface disorder that reproduces the morphological features of a pore obtained from an on-lattice simulation that mimics the synthesis process of MCM-41 materials. Both models are generated using a similar procedure, which consists of carving the pore out of an atomistic silica block. The differences between the two models are analyzed in terms of small angle neutron scattering spectra as well as adsorption isotherms and isosteric heat curves for Ar at 87 K and Xe at 195 K. As expected for capillary condensation in regular nanopores, the Ar and Xe adsorption/desorption cycles for model A exhibit a large hysteresis loop having a symmetrical shape, i.e., with parallel adsorption and desorption branches. The features of the adsorption isotherms for model B strongly depart from those observed for model A. Both the Ar and Xe adsorption branches for model B correspond to a quasicontinuous pore filling that involves coexistence within the pore of liquid bridges and gas nanobubbles. As in the case of model A, the Ar adsorption isotherm for model B exhibits a significant hysteresis loop; however, the shape of the loop is asymmetrical with a desorption branch much steeper than the adsorption branch. In contrast, the adsorption/desorption cycle for Xe in model B is quasicontinuous and quasireversible. Comparison with adsorption and neutron scattering experiments suggests that model B is too rough at the molecular scale but reproduces reasonably the surface disorder of real MCM-41 at larger length scales. In contrast, model A is smooth at small length scales in agreement with experiments but seems to be too ordered at larger length scales.}, number={1}, journal={LANGMUIR}, author={Coasne, B and Hung, FR and Pellenq, RJM and Siperstein, FR and Gubbins, KE}, year={2006}, month={Jan}, pages={194–202} }
 @article{jazdzewska_hung_gubbins_sliwinska-bartkowiak_2005, title={An experimental study of melting of CCl4 in carbon nanotubes}, volume={7}, ISSN={["1463-9084"]}, DOI={10.1039/b510245f}, abstractNote={We report dielectric relaxation spectroscopy measurements of the melting point of carbon tetrachloride confined within open-tip multi-walled carbon nanotubes with two different pore diameters, 4.0 and 2.8 nm. In both cases, a single transition temperature well above the bulk melting point was obtained for confined CCl4. These results contrast with what was obtained in our previous measurements using carbon nanotubes with a pore diameter of 5.0 nm, where multiple transition temperatures both above and below the bulk melting point of CCl4 were observed. Our experimental measurements are consistent with our recent molecular simulation results (F. R. Hung, B. Coasne, E. E. Santiso, K. E. Gubbins, F. R. Siperstein and M. Sliwinska-Bartkowiak, J. Chem. Phys., 2005, 122, 144706). Although the simulations overestimate the temperatures in which melting upon confinement occurs, both simulations and experiments suggest that all regions of adsorbate freeze at the same temperature, and that freezing occurs at higher temperatures upon reduction of the pore diameter.}, number={22}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Jazdzewska, M and Hung, FR and Gubbins, KE and Sliwinska-Bartkowiak, M}, year={2005}, pages={3884–3887} }
 @article{pikunic_llewellyn_pellenq_gubbins_2005, title={Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment}, volume={21}, ISSN={["0743-7463"]}, DOI={10.1021/la047165w}, abstractNote={We report experimental measurements of the isosteric heats of adsorption for argon and nitrogen in two microporous saccharose-based carbons, using a Tian-Calvet microcalorimeter. These data are used to test recently developed molecular models of these carbons, obtained by a constrained reverse Monte Carlo method. Grand canonical Monte Carlo simulation is used to calculate the adsorption isotherms and isosteric heats for these systems, and the results for the latter are compared to the experimental data. For argon, excellent quantitative agreement is obtained over the entire range of pore filling. In the case of nitrogen, very good agreement is obtained over the range of coverage 0.25 < or = gamma/gamma 0 < or = 0.85, but discrepancies are observed at lower and higher coverages. The discrepancy at low coverage may be due to the presence of oxygenated groups on the pore surfaces, which are not taken into account in the model. The differences at high coverage are believed to arise from the presence of a few mesopores, which again are not included in the model. Pair correlation functions (argon-carbon and argon-argon) are determined from the simulations and are discussed as a function of pore filling. Snapshots of the simulations are presented and provide a picture of the pore filling process.}, number={10}, journal={LANGMUIR}, author={Pikunic, J and Llewellyn, P and Pellenq, R and Gubbins, KE}, year={2005}, month={May}, pages={4431–4440} }
 @article{chennamsetty_bock_gubbins_2005, title={Coarse-grained potentials from Widom's particle insertion method}, volume={103}, ISSN={["1362-3028"]}, DOI={10.1080/00268970500208658}, abstractNote={Widom's particle insertion method is used to calculate effective pair potentials for binary A/B mixtures, where B molecules represent a solvent whose degrees of freedom are integrated out. Comparison of Widom's method with an alternative route via the potential of mean force shows good agreement; however, Widom's particle insertion method experiences sampling difficulties at high densities. An isotherm for a binary mixture of argon (‘solvent’, B) and krypton (‘solute’, A) is calculated. While the structure at the pair level is well represented by the effective system using only effective pair potentials and ignoring all higher multi-body contributions, increasing deviations in the pressure are observed as the density of the effective system is increased. These latter deviations are attributed to the neglect of three- and higher multi-body interactions.}, number={21-23}, journal={MOLECULAR PHYSICS}, author={Chennamsetty, N and Bock, H and Gubbins, KE}, year={2005}, pages={3185–3193} }
 @article{chennamsetty_bock_scanu_siperstein_gubbins_2005, title={Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide}, volume={122}, ISSN={["1089-7690"]}, DOI={10.1063/1.1855291}, abstractNote={The impact of alcohol additives on the self-assembly of surfactants in supercritical carbon dioxide is investigated using lattice Monte Carlo simulations. We observe that all studied (model) alcohols reduce the critical micelle concentration. The reduction is stronger the longer the hydrocarbon chain of the alcohol, and the higher the alcohol concentration. Short-chain alcohols are found to concentrate in the surfactant layer of the aggregates, replacing surfactant molecules and leading to a strong decrease of the aggregation number and a large increase of the number of aggregates. On the other hand, only a small number of alcohol molecules with longer chain length are found in the aggregates, leading to a slight increase in the aggregation number. However, structural properties such as size and density profiles of aggregates at the same aggregation number are not influenced markedly. Consequently, short-chain alcohols act as cosurfactants, directly influencing the properties of the aggregates, while alcohols with longer hydrocarbon chains work as cosolvents, altering the properties of the solvent. However, the transition between both extremes is gradual.}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Chennamsetty, N and Bock, H and Scanu, LF and Siperstein, FR and Gubbins, KE}, year={2005}, month={Mar} }
 @article{kostov_santiso_george_gubbins_nardelli_2005, title={Dissociation of water on defective carbon substrates}, volume={95}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.95.136105}, abstractNote={Using calculations from first principles, we found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water. This reduction is caused by spin selection rules that allow the system to remain on the same spin surface throughout the reaction.}, number={13}, journal={PHYSICAL REVIEW LETTERS}, author={Kostov, MK and Santiso, EE and George, AM and Gubbins, KE and Nardelli, MB}, year={2005}, month={Sep} }
 @article{coasne_gubbins_pellenq_2005, title={Domain theory for capillary condensation hysteresis}, volume={72}, ISSN={["1098-0121"]}, DOI={10.1103/physrevb.72.024304}, abstractNote={We discuss how the original domain theory for capillary condensation hysteresis D. H. Everett, The Solid– Gas Interface, Vol. 2 Marcel Dekker, New York, 1967, pp. 1055–1113 must be modified to account for the presence of the film adsorbed at the pore surface. We show that the original predictions scanning behavior, congruence are not valid unless the existence of the adsorbed film is neglected or the dependence of its thickness on the pressure is neglected. We also calculate the scanning curves and subloops that are expected for an assembly of pores having either a regular or irregular nonconstant section. These predictions over the scanning behavior within capillary condensation hysteresis can be used to check whether real materials are made up of independent pores or not. Our results are discussed in the light of experiments and density functional theory calculations for adsorption in porous media. I. INTRODUCTION Adsorption isotherms in mesoporous materials pore size in the range 2–1 0 nm usually exhibit a sharp increase of the adsorbed amount at a pressure below the bulk saturation pressure of the fluid. Such an increase corresponds to the capillary condensation of the fluid confined within the porous solid. In most systems, this phenomenon is accompanied with a large and reproducible hysteresis loop. 1–3 Experimental hysteresis loops are either symmetrical with quasiparallel adsorption/desorption branches type H1 or asymmetrical with a desorption branch much steeper than the adsorption branch type H2. 4 It is generally believed that the shape of the hysteresis loop is related to the absence or presence of connected pores in the porous material. The following International Union of Pure and Applied Chemists IUPAC classification has been proposed. 4 Type H1 hysteresis is usually interpreted as the signature of a material made up of unconnected pores. In this case, theoretical works based on density functional theory DFT, 5,6 lattice gas models, 7 as well as molecular simulations 8,9 suggest that the hysteresis loop is a van der Waals loop of the confined system, i.e., an intrinsic property of the confined fluid. Such an interpretation is usually invoked to explain symmetrical hysteresis loops that are observed for MCM-41 and SBA-15}, number={2}, journal={PHYSICAL REVIEW B}, author={Coasne, B and Gubbins, KE and Pellenq, RJM}, year={2005}, month={Jul} }
 @article{santiso_george_sliwinska-bartkowiak_nardelli_gubbins_2005, title={Effect of Confinement on Chemical Reactions}, volume={11}, ISSN={0929-5607 1572-8757}, url={http://dx.doi.org/10.1007/s10450-005-5949-9}, DOI={10.1007/s10450-005-5949-9}, abstractNote={Molecular simulation studies of chemical equilibrium for several reactions in pores of slit-like and cylindrical geometry have shown a significant effect of the confinement on the equilibrium compositions, with differences of several orders of magnitude with respect to the bulk fluid phase in some cases. As a first step towards the calculation of rate constants in confinement, we have studied the reaction mechanisms for several reactions involving small organic molecules in slit-like pores. We show results for the rotational isomerization of 1,3-butadiene and the unimolecular decomposition of formaldehyde obtained using plane wave pseudopotential density functional theory (DFT). These examples show the influence that confinement can have through both geometrical constraints and fluid-wall interactions.}, number={S1}, journal={Adsorption}, publisher={Springer Nature}, author={Santiso, Erik E. and George, Aaron M. and Sliwinska-bartkowiak, Malgorzata and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2005}, month={Jul}, pages={349–354} }
 @article{sliwinska-bartkowiak_hung_santiso_coasne_dudziak_siperstein_gubbins_2005, title={Effect of Confinement on Freezing of CCl4 in Cylindrical Pores}, volume={11}, ISSN={0929-5607 1572-8757}, url={http://dx.doi.org/10.1007/s10450-005-5956-x}, DOI={10.1007/s10450-005-5956-x}, number={S1}, journal={Adsorption}, publisher={Springer Nature}, author={Sliwinska-Bartkowiak, Malgorzata and Hung, Francisco R. and Santiso, Erik E. and Coasne, Benoit and Dudziak, Grazyna and Siperstein, Flor R. and Gubbins, Keith E.}, year={2005}, month={Jul}, pages={391–396} }
 @article{striolo_gubbins_gruszkiewicz_cole_simonson_chialvo_2005, title={Effect of temperature on the adsorption of water in porous carbons}, volume={21}, ISSN={["0743-7463"]}, DOI={10.1021/la051120t}, abstractNote={We report experimental and simulation studies to investigate the effect of temperature on the adsorption isotherms for water in carbons. Adsorption isotherms are measured by a gravimetric technique in carbon-fiber monoliths at 378 and 423 K and studied by molecular simulation in ideal carbon pores in the temperature range 298-600 K. Experimental adsorption isotherms show a gradual water uptake, as the pressure increases, and narrow adsorption-desorption hysteresis loops. In contrast, simulated adsorption isotherms at room temperature are characterized by negligible uptake at low pressures, sudden and complete pore filling once a threshold pressure is reached, and wide adsorption-desorption hysteresis loops. As the temperature increases, the relative pressure at which pore filling occurs increases and the size of the hysteresis loop decreases. Experimental adsorption-desorption hysteresis loops are narrower than those from simulation. Discrepancies between simulation and experimental results are attributed to heterogeneities in chemical composition, pore connectivity, and nonuniform pore-size distribution, which are not accounted for in the simulation model. The hysteresis phase diagram for confined water is obtained by recording the pressure-density conditions that bound the simulated hysteresis loop at each temperature. We find that the hysteresis critical temperature, i.e., the lowest temperature at which no hysteresis is detected, can be hundreds of degrees lower than the vapor-liquid critical temperature for bulk model water. The properties of confined water are discussed with the aid of simulation snapshots and by analyzing the structure of the confined fluid.}, number={21}, journal={LANGMUIR}, author={Striolo, A and Gubbins, KE and Gruszkiewicz, MS and Cole, DR and Simonson, JM and Chialvo, AA}, year={2005}, month={Oct}, pages={9457–9467} }
 @article{jain_pikunic_pellenq_gubbins_2005, title={Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation}, volume={11}, ISSN={["0929-5607"]}, DOI={10.1007/s10450-005-5950-3}, number={Suppl.1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Jain, SK and Pikunic, JP and Pellenq, RJM and Gubbins, KE}, year={2005}, pages={355–360} }
 @article{czwartos_coasne_gubbins_hung_sliwinska-bartkowiak_2005, title={Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation}, volume={103}, ISSN={["1362-3028"]}, DOI={10.1080/00268970500200101}, abstractNote={The paper reports on a qualitative comparison between experimental measurements and molecular simulations of the freezing and melting of azeotropic mixtures confined in nanoporous materials. Dielectric relaxation spectroscopy was used to determine the experimental solid/liquid phase diagram of CCl4/C6H12 mixtures confined in activated carbon fibres. Grand Canonical Monte Carlo simulations combined with the parallel tempering technique were used to model the freezing of the azeotropic Lennard–Jones mixture Ar/CH4 in a graphite slit pore. The structure of the crystal phase in the simulations is investigated by means of positional and bond-orientational pair correlation functions and appropriate bond-order parameters. Both simulations and experiments show that the phase diagram of the confined mixture is of the same type as that for the bulk, but the solid/liquid coexistence lines are located at higher temperatures. The effect of confinement and of the wall/fluid interaction on the location of the azeotrope is discussed.}, number={21-23}, journal={MOLECULAR PHYSICS}, author={Czwartos, J and Coasne, B and Gubbins, KE and Hung, FR and Sliwinska-Bartkowiak, M}, year={2005}, pages={3103–3113} }
 @article{coasne_czwartos_gubbins_hung_sliwinska-bartkowiak_2005, title={Freezing of mixtures confined in a slit nanopore}, volume={11}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-005-5941-4}, abstractNote={We report a Grand Canonical Monte Carlo study of the freezing/melting of Lennard-Jones A/B mixtures confined in a slit pore (H = 1.44 nm). The fluid/fluid interactions are chosen to model A = Ar and B = Kr. Fluid/wall interaction parameters are chosen so that the ratio of the wall/fluid to the fluid/fluid interactions for Kr and Ar is larger and smaller than 1, respectively. We find that the phase diagram of the confined mixture is of the same type than that for the bulk. The freezing temperature of confined mixtures rich in Kr is larger than the bulk. In contrast, we observe a decrease of the freezing temperature for mixtures rich in Ar. The confined crystal has a hexagonal structure (triangular symmetry), except for pure Ar where a square structure is observed.}, number={Suppl. 1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Coasne, B and Czwartos, J and Gubbins, KE and Hung, FR and Sliwinska-Bartkowiak, M}, year={2005}, pages={301–306} }
 @article{hung_gubbins_radhakrishnan_szostak_beguin_dudziak_sliwinska-bartkowiak_2005, title={Freezing/melting of Lennard-Jones fluids in carbon nanotubes}, volume={86}, ISSN={["1077-3118"]}, DOI={10.1063/1.1862786}, abstractNote={We report molecular simulation and experimental results for the freezing/melting behavior of Lennard-Jones fluids adsorbed in pores of cylindrical geometry, using simple models for multiwalled carbon nanotubes (MWNTs) of inner diameter 5nm. For cylindrical pores, our results for a D=9.7σff MWNT show no formation of regular three-dimensional crystalline structures. They also suggest that the outer layers experience an increase in the freezing temperature, while the inner layers provoke a depression in the freezing temperature with respect to the bulk freezing point. Dielectric relaxation spectroscopy shows a solid-fluid transition at 234K for CCl4 in these MWNTs that is in qualitative agreement with that determined in our simulations for the inner adsorbed layers.}, number={10}, journal={APPLIED PHYSICS LETTERS}, author={Hung, FR and Gubbins, KE and Radhakrishnan, R and Szostak, K and Beguin, F and Dudziak, G and Sliwinska-Bartkowiak, M}, year={2005}, month={Mar} }
 @article{bhattacharya_gubbins_2005, title={Modeling triblock surfactant-templated mesostructured cellular foams}, volume={123}, ISSN={["1089-7690"]}, DOI={10.1063/1.2013250}, abstractNote={Lattice Monte Carlo simulations are used to understand the role of surfactant self-assembly in the synthesis of templated mesoporous materials with ultralarge pores. Our system consists of model triblock surfactants in the presence of oil, water, and inorganic oxide. Depending on the temperature and component concentrations, these systems phase separate, and the surfactant-rich phase forms structures such as cylinders, lamellae, and spheres ordered in repetitive arrangements. In the absence of oil, the structures are cylindrical with diameters of 100Å, but increasing oil concentration produces ultralarge spheres with diameters above 500Å. Our results closely resemble the cylinder to sphere transition associated with the synthesis of the mesostructured cellular foams (MCFs). Pore size distributions of our model structures are qualitatively comparable with the pore size distributions of MCFs obtained from adsorption experiments. We also observe an increase in average pore size with oil concentration, which is consistent with the experimental reportings.}, number={13}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Bhattacharya, S and Gubbins, KE}, year={2005}, month={Oct} }
 @article{hung_coasne_santiso_gubbins_siperstein_sliwinska-bartkowiak_2005, title={Molecular modeling of freezing of simple fluids confined within carbon nanotubes}, volume={122}, ISSN={["1089-7690"]}, DOI={10.1063/1.1881072}, abstractNote={We report Monte Carlo simulation results for freezing of Lennard-Jones carbon tetrachloride confined within model multiwalled carbon nanotubes of different diameters. The structure and thermodynamic stability of the confined phases, as well as the transition temperatures, were determined from parallel tempering grand canonical Monte Carlo simulations and free-energy calculations. The simulations show that the adsorbate forms concentric molecular layers that solidify into defective quasi-two-dimensional hexagonal crystals. Freezing in such concentric layers occurs via intermediate phases that show remnants of hexatic behavior, similar to the freezing mechanism observed for slit pores in previous works. The adsorbate molecules in the inner regions of the pore also exhibit changes in their properties upon reduction of temperature. The structural changes in the different regions of adsorbate occur at temperatures above or below the bulk freezing point, depending on pore diameter and distance of the adsorbate molecules from the pore wall. The simulations show evidence of a rich phase behavior in confinement; a number of phases, some of them inhomogeneous, were observed for the pore sizes considered. The multiple transition temperatures obtained from the simulations were found to be in good agreement with recent dielectric relaxation spectroscopy experiments for CCl(4) confined within multiwalled carbon nanotubes.}, number={14}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Hung, FR and Coasne, B and Santiso, EE and Gubbins, KE and Siperstein, FR and Sliwinska-Bartkowiak, M}, year={2005}, month={Apr} }
 @article{coasne_hung_siperstein_gubbins_2005, title={Molecular simulation of gas adsorption in realistic models of silica nanopores}, volume={30}, ISSN={["1958-5934"]}, DOI={10.3166/acsm.30.375-383}, abstractNote={Cet article presente une etude par simulation moleculaire de l'adsorption de Xe a 195 K dans deux modeles atomiques des pores de silice MCM-41. Le modele A consiste en un pore cylindrique regulier a section constante. Le modele B presente un important desordre de surface qui reproduit les aspects morphologiques d'un modele obtenu par simulation sur reseau du processus de synthese des pores de MCM-41. L'isotherme d'adsorption pour le modele A comporte une large boucle d'hysteresis, typique de la condensation capillaire dans des nanopores reguliers. Au contraire, le processus d'adsorption/desorption pour le modele B a une allure quasi continue et quasi reversible. A cause de l'importante rugosite de surface du modele B, la chaleur d'adsorption isosterique pour cet echantillon est beaucoup plus grande que celle obtenue pour le pore cylindrique regulier. Dans la mesure du possible, les resultats sont compares a des donnees experimentales.}, number={4}, journal={ANNALES DE CHIMIE-SCIENCE DES MATERIAUX}, author={Coasne, B and Hung, FR and Siperstein, FR and Gubbins, KE}, year={2005}, pages={375–383} }
 @article{colina_olivera-fuentes_gubbins_2005, title={Molecular-Based Equations of State at the Graduate Level}, volume={39}, journal={Chemical Engineering Education}, author={Colina, C.M. and Olivera-Fuentes, C. and Gubbins, K.E.}, year={2005}, pages={250–257} }
 @article{quirke_parkinson_evans_gubbins_2005, title={Pacific Rim Conference on Nanoscience}, volume={31}, journal={Molecular Simulation}, author={Quirke, N. and Parkinson, G. and Evans, D. and Gubbins, K.E.}, year={2005}, pages={385–388} }
 @article{striolo_naicker_chialvo_cummings_gubbins_2005, title={Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores}, volume={11}, ISSN={["0929-5607"]}, DOI={10.1007/s10450-005-5957-9}, number={Suppl. 1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Striolo, A and Naicker, PK and Chialvo, AA and Cummings, PT and Gubbins, KE}, year={2005}, pages={397–401} }
 @article{bock_gubbins_ayappa_2005, title={Solid/solid phase transitions in confined thin films: A zero temperature approach}, volume={122}, ISSN={["1089-7690"]}, DOI={10.1063/1.1856921}, abstractNote={We report a density functional theory study of confinement induced solid/solid phase transitions in a thin film (modeled as methane) at T=0. The solid film is confined by two graphite surfaces represented by a mean-field potential. As the wall separation is varied the structure of the confined film changes, which influences its density and the solvation force. Using the directly accessible grand canonical potential density we determine the stable phases and calculate the exact location of the phase transitions. We observe a series of phases having square and triangular symmetry. At low wall separations we find zig-zag buckling and an asymmetric buckled phase, whose structure is consistent with the strongest buckling instability of a triangular monolayer predicted by Chou and Nelson [Phys. Rev. E 48, 4611 (1993)] but, to our knowledge, has not been observed as a stable phase before. We find that the two-dimensional order parameters Psi(4) (square symmetry) and Psi(6) (triangular symmetry) show unphysical behavior in the transition region between square and triangular symmetry. Thus, in the present model they fail to predict the right location of the phase transitions.}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Bock, H and Gubbins, KE and Ayappa, KG}, year={2005}, month={Mar} }
 @article{coasne_gubbins_pellenq_2005, title={Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores}, volume={11}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-005-5939-y}, abstractNote={We report a Grand Canonical Monte Carlo study of the temperature dependence of adsorption/desorption hysteresis for porous matrices having different morphologies and topologies. We aim at gaining some insights on the concept of critical hysteresis temperature, T cc , defined as the temperature at which the hysteresis loop disappears. Simulated T cc for cylindrical, ellipsoidal, and constricted pores follow the experimental scaling law established for MCM-41 silica materials. In contrast, T cc for Vycor samples with a largest pore size ~2.5 nm and 5.0 nm obey a different relationship, in qualitative agreement with experiments.}, number={Suppl. 1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Coasne, B and Gubbins, KE and Pellenq, RJM}, year={2005}, pages={289–294} }
 @article{striolo_gubbins_chialvo_cummings_2005, title={The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores}, volume={11}, ISSN={["0929-5607"]}, DOI={10.1007/s10450-005-5947-y}, number={Suppl.1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Striolo, A and Gubbins, KE and Chialvo, AA and Cummings, PT}, year={2005}, pages={337–341} }
 @article{colina_gubbins_2005, title={Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures}, volume={109}, ISSN={["1520-6106"]}, DOI={10.1021/jp046612d}, abstractNote={Perfluoroalkanes have numerous applications (e.g., in the medical field and the chemical industry), and their high affinity for carbon dioxide makes them attractive as surfactants and cosolvents. Although research in this area has grown in the past few years, very little phase-equilibrium data is available in the open literature for these systems. In this work, we present, for the first time, predictions of vapor-liquid and vapor-liquid-liquid equilibria of binary and ternary systems of carbon dioxide/n-perfluoroalkane/n-alkane. Our results are based on the SAFT-VR EOS (statistical associating fluid theory of variable range, equation of state), and we study the influence of temperature, pressure, composition, and chain length on the phase diagram. The predicted phase diagrams are based on temperature-independent binary interaction parameters, and no ternary parameters are introduced. Comparisons to the available experimental and molecular simulation data show that the predicted diagrams should provide a good representation of the phase equilibria.}, number={7}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Colina, CM and Gubbins, KE}, year={2005}, month={Feb}, pages={2899–2910} }
 @article{striolo_chialvo_gubbins_cummings_2005, title={Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation}, volume={122}, ISSN={["0021-9606"]}, DOI={10.1063/1.1924697}, abstractNote={Grand canonical Monte Carlo simulations are performed to study the adsorption of water in single-walled (6:6), (8:8), (10:10), (12:12), and (20:20) carbon nanotubes in the 248–548 K temperature range. At room temperature the resulting adsorption isotherms in (10:10) and wider single-walled carbon nanotubes (SWCNs) are characterized by negligible water uptake at low pressures, sudden and complete pore filling once a threshold pressure is reached, and wide adsorption/desorption hysteresis loops. The width of the hysteresis loops decreases as pore diameter narrows and it becomes negligible for water adsorption in (8:8) and (6:6) SWCNs. Results for the isosteric heat of adsorption, density profiles along the pore axis and across the pore radii, order parameter across the pore radii, and x-ray diffraction patterns are presented. Layered structures are observed when the internal diameter of the nanotubes is commensurate to the establishment of a hydrogen-bonded network. The structure of water in (8:8) and (10:10) SWCNs is ordered when the temperature is 298 and 248 K, respectively. By simulating adsorption isotherms at various temperatures, the hysteresis critical temperature, e.g., the lowest temperature at which no hysteresis can be detected, is determined for water adsorbed in (20:20), (12:12), and (10:10) SWCNs. The hysteresis critical temperature is lower than the vapor-liquid critical temperature for bulk Simple Point Charge-Extended (SPC∕E) water model.}, number={23}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Striolo, A and Chialvo, AA and Gubbins, KE and Cummings, PT}, year={2005}, month={Jun} }
 @article{hung_franzen_gubbins_2004, title={A Graduate Course on Multi-Scale Modeling of Soft Matter}, volume={38}, number={Fall}, journal={Chemical Engineering Education}, author={Hung, F. and Franzen, S. and Gubbins, K.E.}, year={2004}, pages={242–249} }
 @article{coasne_gubbins_pellenq_2004, title={A grand canonical Monte Carlo study of adsorption and capillary phenomena in nanopores of various morphologies and topologies: Testing the BET and BJH characterization methods}, volume={21}, ISSN={["1521-4117"]}, DOI={10.1002/ppsc.200400928}, abstractNote={AbstractWe report a Grand Canonical Monte Carlo simulation study of Ar adsorption at 77 K in silica nanopores having various morphologies/topologies. Both the morphological and topological disorders are shown to significantly affect the capillary condensation phenomenon. In the case of an ellipsoidal pore, we observe that the filling mechanism is similar to that of a cylindrical pore having the same section area but with a lower condensation pressure. We show that the adsorption/desorption hysteresis loop is asymmetrical for the pore with constrictions while it is symmetrical for the regular cylindrical pore. Moreover, the Ar adsorption isotherm for the constricted pore reproduces the main features of that for the fully disordered Vycor‐like porous matrix. The results for the different pore geometries (having no direct interface with the gas reservoir) indicate that the desorption occurs through cavitation at a pressure driven by the smallest void size. We also consider the validity of the BET and BJH methods for the different porous matrices. Except for the Vycor‐like matrix, the BET surface assessed from Ar adsorption isotherm at 77 K always significantly overestimates the intrinsic surface of the pore (even for a planar surface). The disagreement between the BET surface and the geometrical surface is found to increase as the confinement increases (cylindrical pore) and/or the shape of the pore becomes asymmetrical (ellipsoidal pore). Interestingly, the best agreement between the BET and the geometrical surface is found in the case of the pore with a constriction, i.e. a system that exhibits a surface with both negative and positive curvature regions. This idea is supported by the results for the Vycor‐like matrix, which has a distorted surface (many negative curvature regions combined with positive curvature regions): for this disordered porous matrix, the BET surface is found to underestimate the intrinsic surface. Finally, we show that the pore size determined using the BJH method always underestimates the pore size, in agreement with previous experimental and simulation studies.}, number={2}, journal={PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION}, author={Coasne, B and Gubbins, KE and Pellenq, RJM}, year={2004}, month={Aug}, pages={149–160} }
 @article{bock_gubbins_2004, title={Anomalous temperature dependence of surfactant self-assembly from aqueous solution}, volume={92}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.92.135701}, abstractNote={The self-assembly of surfactant molecules from aqueous solutions exhibits anomalous and as yet unexplained temperature dependence. These effects include (a) a decrease in surfactant solubility, (b) an increase of the critical micelle concentration, and (c) increasing self-assembly on solid surfaces with increasing temperature near ambient temperature. These are the opposite of what one intuitively expects based on increasing molecular motion with temperature, and of what is observed for simpler fluids. Using a lattice gas theory that allows for inhomogeneity, hydrogen bonding, and micelle formation, we show conclusively that all of these phenomena arise from hydrogen bonding between water and the surfactant headgroups. While theory and experiment show very good qualitative agreement when such H bonding is included, its omission leads to complete reversal of the temperature dependence.}, number={13}, journal={PHYSICAL REVIEW LETTERS}, author={Bock, H and Gubbins, KE}, year={2004}, month={Apr} }
 @article{coasne_czwartos_gubbins_hung_sliwinska-bartkowiak_2004, title={Freezing and melting of binary mixtures confined in a nanopore}, volume={102}, ISSN={["1362-3028"]}, DOI={10.1080/00268970412331292678}, abstractNote={This paper reports on a Grand Canonical Monte Carlo study of the freezing and melting of Lennard–Jones Ar/Kr mixtures confined in a slit pore composed of two strongly attractive structureless walls. For all molar compositions and temperatures, the pore, which has a width of 1.44 nm, accommodates two contact layers and one inner layer. Different wall/fluid interactions are considered, corresponding to pore walls that have a larger affinity for either Ar or Kr. The solid/liquid phase diagram of the confined mixture is determined and results compared with data for the bulk mixture. The structure of the confined mixture is studied using 2D order parameters and both positional g(r) and bond orientational G6(r) pair correlation functions. It is found that in the confined solid phase, both the contact and inner layers have a hexagonal crystal structure. It is shown that the freezing temperature of the Ar/Kr confined mixture is higher than the bulk freezing point for all molar compositions. Also, it is found that the freezing temperature becomes larger as the ratio α of the wall/fluid to the fluid/fluid interactions increases, in agreement with previous simulation studies on pure substances confined in nanopores. In the case of pore walls having a stronger affinity for Kr atoms (ε Ar/W<ε Kr/W), it is observed that both the contact and inner layers of the confined mixture undergo, at the same temperature, a transition from the liquid phase to the crystal phase. The freezing of Ar/Kr mixtures confined between the walls having a stronger affinity for Ar (ε Ar/W > ε Kr/W) is more complex: for Kr molar concentration lower than 0.35, we observe the presence of an intermediate state between all layers being 2D hexagonal crystals and all the layers being liquid. This intermediate state consists of a crystalline contact layer and a liquid-like inner layer. It is also shown that the qualitative variations of the increase of freezing temperature with the molar composition depend on the affinity of the pore wall for the different components. These results confirm that, in addition to the parameter α the ratio of the wall/fluid interactions for the two species, η=ϵAr/W/ϵKr/W, is a key variable in determining the freezing and melting behaviour of the confined mixture.}, number={19-20}, journal={MOLECULAR PHYSICS}, author={Coasne, B and Czwartos, J and Gubbins, KE and Hung, FR and Sliwinska-Bartkowiak, M}, year={2004}, month={Oct}, pages={2149–2163} }
 @article{hung_dudziak_sliwinska-bartkowiak_gubbins_2004, title={Freezing/melting behaviour within carbon nanotubes}, volume={102}, ISSN={["1362-3028"]}, DOI={10.1080/00268970410001670090}, abstractNote={We report a study of the freezing and melting of fluids confined within multi-walled carbon nanotubes with an internal diameter of 5 nm, using experimental measurements and molecular simulations. Dielectric relaxation spectroscopy was used to determine the experimental melting points and relaxation times of nitrobenzene and carbon tetrachloride within carbon nanotubes, and parallel tempering Monte Carlo simulations in the grand canonical ensemble were performed for confined carbon tetrachloride. The simulations show that the adsorbate forms concentric layers that solidify into quasi-two-dimensional hexagonal crystals with defects; highly defective microcrystalline regions are formed in the inner layers, owing to the strong geometrical constraints. Our simulations show no formation of common three-dimensional crystalline structures (fcc, hcp, bcc, sc or icosahedral) in confinement. The results suggest the presence of inhomogeneous phases (i.e., combinations of crystalline and liquid regions) within the pore over extended temperature ranges. Our results indicate that the outer layers of adsorbate solidify at temperatures slightly higher than the bulk freezing point, whereas the inner layers freeze at lower temperatures. The simulation results are in good agreement with the experimental measurements.}, number={2}, journal={MOLECULAR PHYSICS}, author={Hung, FR and Dudziak, G and Sliwinska-Bartkowiak, M and Gubbins, KE}, year={2004}, month={Jan}, pages={223–234} }
 @inbook{śliwńska-bartkowiak_dudziak_kempińki_kempińki_radhakrishnan_hung_gubbins_2006, title={Melting/Freezing in Narrow Pores; Dielectric and EPR Studies}, ISBN={140202259X}, url={http://dx.doi.org/10.1007/1-4020-2704-4_33}, DOI={10.1007/1-4020-2704-4_33}, abstractNote={We report results of a study of the phenomena associated with melting of nano-phases confined within narrow pores. The study was performed by differential scanning calorimetry, dielectric spectroscopy, nonlinear dielectric effect measurements and electron paramagnetic resonance. Results of theoretical calculations concerning the phenomena are also presented. It has been proved, by experimental and theoretical methods, that the phenomena of melting in nano-phases are accompanied by the appearance of new phases (contact layer phases, hexatic phase), the nature of which depends on the structure of the walls and the pore size. The melting temperatures also depend strongly on these factors.}, booktitle={Nonlinear Dielectric Phenomena in Complex Liquids}, publisher={Kluwer Academic Publishers}, author={Śliwńska-Bartkowiak, M. and Dudziak, G. and Kempińki, M. and Kempińki, W. and Radhakrishnan, R. and Hung, F. and Gubbins, K.E.}, year={2006}, month={Feb}, pages={357–366} }
 @misc{santiso_gubbins_2004, title={Multi-scale molecular modeling of chemical reactivity}, volume={30}, ISSN={["1029-0435"]}, DOI={10.1080/08927020412331294878}, abstractNote={We present a review of the most widely used methods to model chemical reactions, at both the electronic and atomistic levels. While, in principle, ab initio methods alone should provide the required prediction of reaction mechanisms, yields and rates, in practice this can rarely be achieved due to the intensive nature of the computations and the poor scaling of the computational burden with the number of electrons. In many applications a combination of ab initio and semi-classical atomistic simulations will be needed. Specialized atomistic simulation methods are necessary, since the reactions are themselves rare events, and the free energy landscape for the reaction is often rugged with many possible reaction paths. We provide a survey of these methods, with comments on their applicability and a description of their strengths and weaknesses.}, number={11-12}, journal={MOLECULAR SIMULATION}, author={Santiso, EE and Gubbins, KE}, year={2004}, pages={699–748} }
 @article{coasne_gubbins_hung_santiso_śliwinska-bartkowiak_2004, title={Phase Transitions and Chemical Reactions at the Nanoscale: Effects of Confinement}, volume={227}, journal={Abstracts of Papers of the American Chemical Society}, author={Coasne, B. and Gubbins, K.E. and Hung, F. and Santiso, E. and Śliwinska-Bartkowiak, M.}, year={2004} }
 @article{colina_galindo_blas_gubbins_2004, title={Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes}, volume={222}, ISSN={["1879-0224"]}, DOI={10.1016/j.fluid.2004.06.021}, abstractNote={The phase behavior of mixtures containing carbon dioxide, n-alkanes and n-perfluoroalkanes is studied using the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR). The molecules are modeled as fully flexible chains of tangentially bonded attractive spherical segments of hard-core diameter σ. The attractive interactions are treated via square-well potentials of depth ε and range λ. The pure component intermolecular parameters for carbon dioxide and the n-alkane molecules were determined in previous works by fitting to vapor pressures and saturated liquid densities; the same procedure is followed in this work to determine the parameters for the n-perfluoroalkane molecules. The optimized conformal parameters (σ and ε) are rescaled with the experimental critical point of each of the pure components. A set of transferable mixture parameters is presented, which provide a good description of the mixtures phase behavior, and additionally offer an insight into the higher solubility of n-perfluoroalkanes in carbon dioxide as compared to the solubility of n-alkanes.}, number={2004}, journal={FLUID PHASE EQUILIBRIA}, author={Colina, CM and Galindo, A and Blas, FJ and Gubbins, KE}, year={2004}, month={Aug}, pages={77–85} }
 @article{brennan_lisal_gubbins_rice_2004, title={Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures}, volume={70}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.70.061103}, abstractNote={A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is formulated upon the reaction ensemble Monte Carlo (RxMC) method, hence the term reaction ensemble molecular dynamics. Thermodynamic and transport properties are calculated in the dynamic cell by using a constant-temperature molecular dynamics simulation method. RxMC forward and reverse reaction steps are performed in the control cell only, while molecular dynamics steps are performed in both the dynamic cell and the control cell. The control cell, which acts as a sink and source reservoir, is maintained at reaction equilibrium conditions via the RxMC algorithm. The reaction ensemble molecular dynamics method is analogous to the grand canonical ensemble molecular dynamics technique, while using some elements of the osmotic molecular dynamics method, and so simulates conditions that directly relate to real, open systems. The accuracy and stability of the method is assessed by considering the ammonia synthesis reaction N2 +3 H2 <-->2N H3 . It is shown to be a viable method for predicting the effects of nonideal environments on the dynamic properties (particularly diffusion) as well as reaction equilibria for chemically reacting mixtures.}, number={6}, journal={PHYSICAL REVIEW E}, author={Brennan, JK and Lisal, M and Gubbins, KE and Rice, BM}, year={2004}, month={Dec} }
 @article{striolo_gubbins_chialvo_cummings_2004, title={Simulated water adsorption isotherms in carbon nanopores}, volume={102}, ISSN={["1362-3028"]}, DOI={10.1080/00268970410001668507}, abstractNote={Water adsorption isotherms are calculated by grand canonical Monte Carlo simulations for the SPC/E water model in carbon nanopores at 298 K. The pores are of slit or cylindrical morphology. Carbon-slit pores are of widths 0.8, 1.0 and 1.6 nm. The simulated single-walled carbon nanotubes are of 1.4 and 2.7 nm diameter ((10:10) and (20:20) respectively). In all cases considered, the adsorption isotherms are characterized by negligible adsorption at low pressures, pore filling by a capillary-condensation-like mechanism and adsorption–desorption hysteresis loops. For both pore morphologies considered, the relative pressures at which pore filling occurs, and the width of the adsorption–desorption hysteresis loop decrease with decreasing pore size. Adsorption isotherms simulated for water in carbon nanotubes show pore filling at lower relative pressures and narrower adsorption–desorption hysteresis loops when compared to adsorption isotherms simulated in carbon-slit pores of similar sizes. By using representative simulation snapshots, the mechanisms of pore filling and pore emptying are discussed. Pore filling happens by growth of hydrogen-bonded clusters of adsorbed water molecules, without the formation of monolayers as observed in the adsorption of simple fluids. Pore emptying occurs by the formation of bubbles, often in contact with the hydrophobic surface, followed by the coalescence and growth of these bubbles.}, number={3}, journal={MOLECULAR PHYSICS}, author={Striolo, A and Gubbins, KE and Chialvo, AA and Cummings, PT}, year={2004}, month={Feb}, pages={243–251} }
 @article{gubbins_pellenq_2004, title={Special issue: Multi-scale molecular modeling}, volume={30}, ISSN={["0892-7022"]}, DOI={10.1080/0892702042000270133}, abstractNote={Chemical reactions are often carried out under conditions that make detailed experimental investigations difficult or impossible. Examples include reactions in confined systems, such as porous media, nano-scale channels, or reverse micelles; reactions in supercritical fluids; and diffusion limited reactions, all topics of current interest. Electronicand atomisticlevel simulation methods can be very helpful in investigating such problems. However, in many cases these also are beset with difficulties. Ab initio methods are needed to determine the potential and free energy surfaces, and the reaction mechanism, but cannot handle more than a small number of atoms and very short times, and for some reactions the accuracy needed may be at or beyond the limit of what is attainable. The ab initio calculations can be used in conjunction with atomistic simulation methods, but since the reaction events are rare, specialized dynamical methods are required. Problems can also arise due to mixed ensembles. Methods for simulating chemical reactions include full scale ab initio methods — density functional theory, Møller-Plesset Perturbation, Coupled Cluster, Multireference Self-consistent Field, and other methods, as well as Car-Parinello Molecular Dynamics — and atomistic methods, such as Transition State Theory, “Blue Moon” Molecular Dynamics and other rare event methods, Transition Path Sampling, Reactive Ensemble Monte Carlo (for equilibrium composition), and Stochastic MC. Many situations of practical interest require a multi-scale approach and simulations involving much larger numbers of atoms or longer time scales than are accessible by rigorous ab initio methods. Although there has been a great deal of published work on chemical reactivity using a wide variety of methods, there has been little interaction between proponents of the different methods, nor comparisons or reviews of the relative strengths and weaknesses of these methods. This Special Issue was inspired by a CECAM Workshop on Multi-Scale Modeling of Chemical Reactions, held in Lyon in September 2003, to address these issues. An objective of the workshop was to bring together experts in these different approaches, with a view to understanding the relation between these methods and their role in studying different types of reactive systems. Several questions were addressed at this Workshop. What are the strengths and weaknesses of the various available approaches for such cases? What are the applications for which a given approach is most suited? How might we best construct multi-scale approaches to such situations? This Special Issue contains papers that cover a range of ab initio and atomistic methods for studying reactions, and a wide range of applications. The first paper introduces the subject by reviewing the various ab initio, semiempirical and classical atomistic approaches, and outlines their strengths, weaknesses and areas of application.}, number={11-12}, journal={MOLECULAR SIMULATION}, author={Gubbins, KE and Pellenq, RJM}, year={2004}, pages={697–697} }
 @article{cole_simonson_guszkiewicz_cummings_gubbins_2004, title={Structure and Dynamics of Fluids in Confined Geometries}, volume={227}, journal={Abstracts of Papers of the American Chemical Society}, author={Cole, D.R. and Simonson, J.M. and Guszkiewicz, M.S. and Cummings, P.T. and Gubbins, K.E.}, year={2004} }
 @article{bock_gubbins_2004, title={The Impact of Hydrogen Bonding on the Temperature Dependence of Surfactant Self-Assembly and Solubility in Aqueous Solution}, volume={42}, journal={Advances in Science & Technology}, author={Bock, H. and Gubbins, K.E.}, year={2004}, pages={573–580} }
 @article{striolo_colina_gubbins_elvassore_lue_2004, title={The depletion attraction between pairs of colloid particles in polymer solution}, volume={30}, ISSN={["0892-7022"]}, DOI={10.1080/0892702042000197649}, abstractNote={NVT Monte Carlo simulations were used to assess the effective interaction between pairs of colloid particles dissolved in non-adsorbing polymer solutions. The polymers were represented as freely-jointed-hard-sphere chains composed of 10, 20, or 30 segments. The size of the interacting colloid particles was similar to or smaller than the radius of gyration of the polymers. Results show a short-range colloid–colloid depletion attraction. At low polymer concentration, this attraction slowly decays to zero at increasing separations. At higher polymer concentration, the depletion attraction is coupled to a mid-range repulsion, especially for solutions of short, stiff polymers. From the simulated forces, osmotic second virial coefficients were computed for colloids as a function of polymer concentration. The calculated osmotic second virial coefficients exhibit a non-monotonic dependence on polymer concentration, in qualitative agreement with experimental results. The simulated colloid–colloid potentials of mean force were used, within a perturbation theory, to calculate fluid–fluid and fluid–solid coexistence curves. The colloids are treated as a pseudo one-component system, and the polymers in solution are considered only through the effective pair potential between the dissolved colloids. When long flexible polymers are dissolved in solution, the phase diagram for small colloid particles shows a fluid–fluid coexistence curve at low colloid packing fraction, and a fluid–solid coexistence curve at higher packing fraction. As the size of the colloid particles increases, the molecular weight of the polymer decreases, or the polymer concentration in solution increases, the fluid–fluid coexistence curve becomes metastable with respect to the fluid–solid coexistence curve.}, number={7}, journal={MOLECULAR SIMULATION}, author={Striolo, A and Colina, CM and Gubbins, KE and Elvassore, N and Lue, L}, year={2004}, month={Jun}, pages={437–449} }
 @article{walker_colina_gubbins_spontak_2004, title={Thermodynamics of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends in the presence of high-pressure CO2}, volume={37}, ISSN={["1520-5835"]}, DOI={10.1021/ma034920o}, abstractNote={Processing polymer blends in the presence of high-pressure carbon dioxide (CO2) affords numerous advantages over organic solvents and is becoming a commercially viable and environmentally responsible alternative in the development of new multicomponent materials. A prerequisite to such processing is a fundamental understanding of how high-pressure CO2 influences the phase behavior of polymer blends. In this work, we use high-pressure spectrophotometry to measure the cloud point (Tcp) of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends as a function of CO2 pressure (P) in the vapor phase. Results obtained here at different blend compositions indicate that values of Tcp for this upper critical solution temperature (UCST) blend (i) generally increase with increasing pressure and (ii) collapse onto a master curve of ΔTcp(P) for pressures up to about 35 MPa. These data are analyzed by the Sanchez−Lacombe equation of state to ascertain the temperature dependence of an effective interaction pa...}, number={7}, journal={MACROMOLECULES}, author={Walker, TA and Colina, CM and Gubbins, KE and Spontak, RJ}, year={2004}, month={Apr}, pages={2588–2595} }
 @article{murad_gubbins_2004, title={Tribute - Jack Gordon Powles - A celebration of his 80th birthday}, volume={102}, ISSN={["0026-8976"]}, DOI={10.1080/00268970412331303972}, abstractNote={This special issue ofMolecular Physics is a celebration of the numerous scientific and professional contributions of Jack Powles on the occasion of his eightieth birthday. Jack was born on 22 June 1924 in Stroud (Gloucestershire, England). He received the BSc, MSc, and PhD in Electrical Engineering from the University of Manchester, which perhaps explains his practical bent, and his willingness to collaborate with engineers (but he has been picky – restricted to only chemical engineers!). He did his PhD work with Sir Willis Jackson, on dielectric adsorption and relaxation in liquids and polymers. After a brief stint at Imperial College, London (in the Electrical Engineering Department), he went on to the University of Paris to work with Professors Edmund Bauer and Michel Magat, and in the process obtained a second doctorate. This time it was in Physics, perhaps his true love, since he never formally strayed from Physics again during the rest of his professional career, until just last year when he began his association with Engineering at Swansea, Wales. During the following five years Jack worked with many leaders in the field including Professor Frohlich (Liverpool), Professor Smyth (Princeton), Professor Gutowsky (Illinois), and Professor Curtis (Liverpool). During this period he developed an interest and reputation in nuclear magnetic resonance, and in the following twenty years (at Queen Mary College, University of London, and Department of Physics, University of Kent at Canterbury) made some very significant contributions to the field. Some of his major contributions include the first NMR study to obtain in one experiment the molecular reorientation correlation time in a liquid from the critical point to the glass temperature – a range of almost 10 (Proc. Phys. Soc., 74, 408, 1959). In addition, in a series of papers in 1962 (Proc. Phys. Soc., 80, 130; Phys. Lett., 2, 58), his research group observed an echo in the electronic spin resonance, which has led to several physical, chemical and medical applications. Some of this work was done with his research student, Sir Peter Mansfield, who won the Nobel Prize in medicine in 2003 for his contributions to the development of MRI techniques. He also made significant contributions to the analysis of neutron scattering measurements, by clearly demonstrating the importance of Placzek corrections in the interpretation of these results. These corrections have now become standard tools in neutron scattering experiments (Mol. Phys., 32, 301, 1976; 32, 323, 1976; 36, 1161, 1978; 37, 1181, 1978; 37, 1655, 1979). In the early 1970s Jack developed an interest in the newly emerging field of molecular simulations. Some of his early contributions to this field include a series of papers on the properties of nitrogen, which also included development of a singularity free algorithm for linear diatomic molecules. These are considered seminal papers in this field, and demonstrated the importance of quadrupole moments when investigating the thermodynamic behaviour of fluids like nitrogen (Mol. Phys., 30, 921, 1975; 32, 1383, 1976). His contributions to this field continue to this day. They include quantum corrections to classical simulation results (Mol. Phys., 38, 1875, 1979). In addition he has made important contributions to areas of both fundamental and practical interest, for example permeable membranes, osmosis, reverse osmosis, and osmotic pressure. More recently he has developed an interest in the rheological behaviour of fluids with steeply repulsive potentials, which has Jack Gordon Powles MOLECULAR PHYSICS, 10–20 OCTOBER 2004, VOL. 102, NO. 19–20, 1985–1987}, number={19-20}, journal={MOLECULAR PHYSICS}, author={Murad, S and Gubbins, KE}, year={2004}, month={Oct}, pages={1985-+} }
 @inproceedings{brennan_turner_rice_gubbins_2003, place={New York}, title={Chemical Reactions in Highly Non-ideal Environments: Reactive Monte Carlo Simulations}, volume={690}, DOI={10.1063/1.1632152}, abstractNote={Molecular simulation studies of the physical effects of non‐ideal environments on chemical reaction equilibria and kinetics were presented. The Reactive Monte Carlo simulation method was used to study a variety of non‐ideal surroundings, including: reacting systems at extremely high temperature and pressure; reactions in carbon slit‐pores and nanotubes; and reactions carried out in supercritical fluid solvents. The method is found to be a capable tool for assessing physical effects on reactions for such systems. Notably, the Reactive Monte Carlo method provides species concentration data, which are typically unavailable from experimental measurements of these systems.}, booktitle={AIP Conference Proceedings}, publisher={American Institute of Physics}, author={Brennan, J.K. and Turner, C.H. and Rice, B.M. and Gubbins, K.E.}, year={2003}, pages={374–375} }
 @article{colina_gubbins_2003, title={Choosing and Evaluating Equations of State for Thermophysical Properties}, volume={37}, journal={Chemical Engineering Education}, author={Colina, C.M. and Gubbins, K.E.}, year={2003}, pages={236–240} }
 @article{coasne_pikunic_pellenq_gubbins_2003, title={Comparison between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials}, volume={790}, ISSN={1946-4274}, url={http://dx.doi.org/10.1557/proc-790-p8.5}, DOI={10.1557/proc-790-p8.5}, abstractNote={ABSTRACTWe study, by means of Grand Canonical Monte Carlo simulations, the effect of disorder in pore morphology and topology on adsorption of simple fluids at 77 K. We consider the case of microporous carbons and mesoporous silicas. For both systems, we found that morphological and topological disorder affects the adsorption isotherm. Consequently, we show that complex porous networks cannot be modeled as a collection of unconnected pores of simple geometry. In the case of microporous carbons, the isosteric heat of adsorption for disordered systems differs significantly from that obtained for an assembly of unconnected slit pores. In contrast, the isosteric heat of adsorption for the disordered mesoporous silica sample compares reasonably well with that observed for a silica material having regular cylindrical pores.}, journal={MRS Proceedings}, publisher={Cambridge University Press (CUP)}, author={Coasne, B. and Pikunic, J. P. and Pellenq, R. J. -M. and Gubbins, K. E.}, year={2003}, month={Jan} }
 @article{turner_gubbins_2003, title={Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction}, volume={119}, ISSN={["0021-9606"]}, DOI={10.1063/1.1602691}, abstractNote={We explore the effects of different molecular surroundings on the equilibrium conversion of ethanol and acetic acid to ethyl acetate and water. While the equilibrium conversion of this reaction is limited from 66% to 68% in the liquid phase, experimental measurements have found that the reaction yield can be enhanced within a supercritical carbon dioxide solvent and within microporous carbons. The reactive Monte Carlo simulations presented mirror these experimental findings, and provide the molecular-level information needed to explain the experimental observations. The simulations demonstrate that selectivity is the driving force for the enhanced conversion in carbon slit-pores and in the supercritical carbon dioxide solvent. Ethyl acetate tends to be selectively adsorbed within carbon slit-pores in the range of 1.0 to 2.0 nm in width, and is selectively solubilized within carbon dioxide clusters near the critical point of the fluid.}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Turner, CH and Gubbins, KE}, year={2003}, month={Sep}, pages={6057–6067} }
 @inproceedings{hung_gubbins_radhakrishnan_beguin_sliwinska bartkowiak_2003, title={FREEZING/MELTING IN POROUS CARBONS}, ISBN={9789812383495 9789812704320}, url={http://dx.doi.org/10.1142/9789812704320_0002}, DOI={10.1142/9789812704320_0002}, booktitle={Adsorption Science and Technology}, publisher={WORLD SCIENTIFIC}, author={Hung, F. R. and Gubbins, K. E. and Radhakrishnan, R. and Beguin, F. and Sliwinska Bartkowiak, M.}, year={2003}, month={Apr} }
 @article{lisal_hall_gubbins_panagiotopoulos_2003, title={Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model}, volume={29}, ISSN={["0892-7022"]}, DOI={10.1080/0892702031000065809}, abstractNote={We modify Larson's lattice model [Larson, R.G., Scriven, L.E. and Davis, H.T. (1985). J. Chem. Phys. , 83 , 2411-2420] and use it to study formation of spherical micelles in a supercritical solvent by large-scale Monte Carlo (MC) simulations and by the multicomponent solution model. Carbon dioxide and perfluoroalkylpoly(ethylene oxide) serve as prototypes for the solvent and surfactant, respectively. Larson-model type parameters for carbon dioxide and perfluoroalkylpoly(ethylene oxide) are obtained using experimental values of critical parameters and solubility along with a modified Berthelot combining rule. We perform canonical MC simulations at a supercritical temperature and low surfactant concentrations, varying the number of surfactant head and tail segments and the solvent density. Various properties such as the critical micelle concentration, the aggregate size distribution and the size of the micelles is evaluated. The multicomponent solution model and the simulation results for the aggregate size distribution are then combined to determine the standard state chemical potential for the spherical micelles and the intermicellar interaction; we present a novel approach to model this standard state chemical potential. The implications of these results for the thermodynamics of the formation of the spherical micelles in supercritical solvents are explored.}, number={2}, journal={MOLECULAR SIMULATION}, author={Lisal, M and Hall, CK and Gubbins, KE and Panagiotopoulos, AZ}, year={2003}, pages={139–157} }
 @article{scanu_gubbins_hall_2004, title={Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: Effect of CO2 density}, volume={20}, ISSN={["0743-7463"]}, DOI={10.1021/la0347760}, abstractNote={Lattice Monte Carlo simulations are used to study the effect of nonionic surfactant concentration and CO2 density on the micellization and phase equilibria of supercritical CO2/surfactant systems. The interaction parameter for carbon dioxide is obtained by matching the critical temperature of the model fluid with the experimental critical temperature. Various properties such as the critical micelle concentration and the size, shape, and structure ofmicelles are calculated, and the phase diagram in the surfactant concentration-CO2 density space is constructed. On increasing the CO2 density, we find an increase in the critical micelle concentration and a decrease in the micellar size; this is consistent with existing experimental results. The variation of the micellar shape and structure with CO2 density shows that the micelles are spherical and that the extension of the micellar core increases with increasing micellar size, while the extension of the micellar corona increases with increasing CO2 density. The predicted phase diagram is in qualitative agreement with experimental phase diagrams for nonionic surfactants in carbon dioxide.}, number={2}, journal={LANGMUIR}, author={Scanu, LF and Gubbins, KE and Hall, CK}, year={2004}, month={Jan}, pages={514–523} }
 @article{gubbins_pellenq_pikunic_2003, title={Molecular Modeling of Nano-Porous Materials and Confined Fluids}, volume={226}, journal={Abstracts of Papers of the American Chemical Society}, author={Gubbins, K.E. and Pellenq, R.J.-M. and Pikunic, J.}, year={2003} }
 @article{pikunic_gubbins_2003, title={Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons}, volume={12}, ISSN={["1292-895X"]}, DOI={10.1140/epje/i2003-10052-4}, abstractNote={We present molecular dynamics simulations in the micro-canonical ensemble of a Lennard-Jones model of nitrogen confined in realistic models for saccharose-based carbons developed in our previous work. We calculate the velocity autocorrelation function and mean-squared displacement, and the self-diffusivities from the latter. We observe that the self-diffusivity increases with temperature and exhibits a maximum with loading or adsorbate density. To the best of our knowledge, a maximum in self-diffusivities has not been observed in molecular dynamics simulations of fluids confined in slit pores.}, number={1}, journal={EUROPEAN PHYSICAL JOURNAL E}, author={Pikunic, J and Gubbins, KE}, year={2003}, month={Sep}, pages={35–40} }
 @article{bandosz_biggs_gubbins_hattori_iiyama_kaneko_pikunic_thomson_2003, title={Molecular models of porous carbons}, number={28}, journal={CHEMISTRY AND PHYSICS OF CARBON, VOL. 28}, author={Bandosz, T. J. and Biggs, M. J. and Gubbins, K. E. and Hattori, Y. and Iiyama, T. and Kaneko, K. and Pikunic, J. and Thomson, K. T.}, year={2003}, pages={41–228} }
 @article{siperstein_gubbins_2003, title={Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems}, volume={19}, ISSN={["0743-7463"]}, DOI={10.1021/la026410d}, abstractNote={The behavior of surfactant−inorganic oxide−solvent systems is studied using lattice Monte Carlo simulations. Under no inorganic condensation conditions, these systems phase separate into a liquid crystal phase that contains mainly surfactant and inorganic oxide, in equilibrium with a solvent-rich phase. In the systems studied, the solvent and the inorganic oxide have favorable interactions with the surfactant head, but the inorganic oxide−surfactant interactions are stronger than the solvent−surfactant interactions, which leads to a phase separation, regardless of the oxide−solvent miscibility. The formation of ordered liquid crystal phases is observed in the phase containing a high surfactant concentration, and the structure of this phase depends on the system composition and strength of the interactions. The formation of hexagonal and lamellar structures at different conditions is in qualitative agreement with experimental evidence on the formation of surfactant−silica liquid crystals and the synthesis ...}, number={6}, journal={LANGMUIR}, author={Siperstein, FR and Gubbins, KE}, year={2003}, month={Mar}, pages={2049–2057} }
 @article{figueroa-gerstenmaier_avalos_gelb_gubbins_vega_2003, title={Pore size distribution of porous glasses: A test of the independent pore model}, volume={19}, ISSN={["0743-7463"]}, DOI={10.1021/la034686v}, abstractNote={Using the Kierlik and Rosinberg fundamental measure theory, we test the density functional theory method for determination of pore size distributions from adsorption data for porous glasses. The glasses chosen for study are model glasses prepared by a quench molecular dynamics method that mimics the experimental synthesis process and are completely characterized at the molecular level. The density functional method involves two approximations: (a) the glasses can be regarded as made up of a distribution of nonconnected pores of simple geometry, which we refer to as the independent pore model, and (b) the adsorption isotherms for these nonconnected pores can be described by the density functional theory. Using simulated adsorption isotherm data for the glasses and adsorption isotherms for the pores of simple geometry calculated by the density functional theory, a regularization method is used to determine the pore size distribution from the adsorption data. These calculated pore size distributions, as well as the adsorption isotherms for the materials, are compared with the exact geometric pore size distributions for the material and with the simulated isotherms. Both slit-shaped and cylindrical pores are used in the density functional theory method. It is found that a unique geometry is not able to accurately describe the whole adsorption isotherm. The use of slit-shaped pores gives overall better results, although the low-pressure regime is more accurate when cylindrical pores are used; reasons for this are discussed. The pore size distributions from the density functional theory are in reasonable agreement with the geometrical ones, giving the same shape and mean pore width and similar porosities in the four materials. Since it is known that the density functional theory gives excellent results for the adsorption isotherms (approximation b above), this comparison tests the independent pore model directly.}, number={20}, journal={LANGMUIR}, author={Figueroa-Gerstenmaier, S and Avalos, JB and Gelb, LD and Gubbins, KE and Vega, LF}, year={2003}, month={Sep}, pages={8592–8604} }
 @article{pikunic_clinard_cohaut_gubbins_guet_pellenq_rannou_rouzaud_2003, title={Structural Modeling of porous carbons: Constrained reverse Monte Carlo method}, volume={19}, ISSN={["0743-7463"]}, DOI={10.1021/la034595y}, abstractNote={We present a constrained reverse Monte Carlo method for structural modeling of porous carbons. As in the original reverse Monte Carlo method, the procedure is to stochastically change the atomic positions of a system of carbon atoms to minimize the differences between the simulated and the experimental pair correlation functions. However, applying the original reverse Monte Carlo method without further constraints yields nonunique structures for carbons, due to the presence of strong three-body forces. In this respect, the uniqueness theorem of statistical mechanics provides a helpful guide to the design of reverse Monte Carlo methods that give reliable structures. In our method, we constrain the bond angle distribution and the average carbon coordination number to describe the three-body correlations. Using this procedure, we have constructed structural models of two highly disordered porous carbons prepared by pyrolysis of saccharose at two different temperatures. The resulting pair correlation function...}, number={20}, journal={LANGMUIR}, author={Pikunic, J and Clinard, C and Cohaut, N and Gubbins, KE and Guet, JM and Pellenq, RJM and Rannou, I and Rouzaud, JN}, year={2003}, month={Sep}, pages={8565–8582} }
 @inproceedings{colina_walker_spontak_gubbins_2003, place={Vandoeuvre Cedex}, title={The Influence of High-Pressure Carbon Dioxide on the Phase Behavior of PDMS/PEMS Blends: An Experimental and Theoretical Investigation}, booktitle={Proceedings of the 6th International Symposium on Supercritical Fluids}, publisher={Institut National Polytechnique de Lorraine}, author={Colina, C.M. and Walker, T.A. and Spontak, R.J. and Gubbins, K.E.}, editor={Brunner, G. and Perrut, M. and Kikic, I.Editors}, year={2003} }
 @article{colina_olivera-fuentes_siperstein_lisal_gubbins_2003, title={Thermal properties of supercritical carbon dioxide by Monte Carlo simulations}, volume={29}, ISSN={["0892-7022"]}, DOI={10.1080/0892702031000117135}, abstractNote={We present simulation results for the volume expansivity, isothermal compressibility, isobaric heat capacity, Joule-Thomson coefficient and speed of sound for carbon dioxide (CO 2 ) in the supercritical region, using the fluctuation method based on Monte Carlo simulations in the isothermal-isobaric ensemble. We model CO 2 as a quadrupolar two-center Lennard-Jones fluid with potential parameters reported in the literature, derived from vapor-liquid equilibria (VLE) of CO 2 . We compare simulation results with an equation of state (EOS) for the two-center Lennard-Jones plus point quadrupole (2CLJQ) fluid and with a multiparametric EOS adjusted to represent CO 2 experimental data. It is concluded that the VLE-based parameters used to model CO 2 as a quadrupolar two-center Lennard-Jones fluid (both simulations and EOS) can be used with confidence for the prediction of thermodynamic properties, including those of industrial interest such as the speed of sound or Joule-Thomson coefficient, for CO 2 in the supercritical region, except in the extended critical region.}, number={6-7}, journal={MOLECULAR SIMULATION}, author={Colina, CM and Olivera-Fuentes, CG and Siperstein, FR and Lisal, M and Gubbins, KE}, year={2003}, month={Jun}, pages={405–412} }
 @article{striolo_chialvo_cummings_gubbins_2003, title={Water adsorption in carbon-slit nanopores}, volume={19}, ISSN={["0743-7463"]}, DOI={10.1021/la0347354}, abstractNote={With the use of the grand canonical Monte Carlo simulation, water adsorption isotherms were determined for SPC/E water in slit-shaped graphitic nanopores at 298 K. The pore widths considered were 0.6, 0.625, 0.7, 0.8, 1.0, 1.6, and 2.0 nm. The resulting adsorption isotherms indicated negligible adsorption at low pressures, pore-filling by a capillary-condensation-like mechanism, and adsorption/desorption hysteresis loops. For pore widths equal to or larger than 0.7 nm, the relative pressure at which pore filling occurs and the size of the hysteresis loop decrease with decreasing pore width. For 0.6-nm pores, pore filling occurs at pressures approaching saturation. Upon decreasing the pore width from 2.0 to 0.7 nm, the zero-coverage isosteric heat of adsorption increases from 6 to 14 kJ/mol. The limit at high coverage converges to the enthalpy of condensation for SPC/E water as the pore width increases. From the simulated adsorbed-water densities and distributions across the pores and the use of a mean-fie...}, number={20}, journal={LANGMUIR}, author={Striolo, A and Chialvo, AA and Cummings, PT and Gubbins, KE}, year={2003}, month={Sep}, pages={8583–8591} }
 @inproceedings{pikunic_thomson_gubbins_2002, title={A New Molecular Model for Activated Carbons}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.}, author={Pikunic, J. and Thomson, K.T. and Gubbins, K.E.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={377} }
 @article{colina_lisal_siperstein_gubbins_2002, title={Accurate CO2 Joule-Thomson inversion curve by molecular simulations}, volume={202}, ISSN={["0378-3812"]}, DOI={10.1016/S0378-3812(02)00126-7}, abstractNote={We present simulation of the Joule–Thomson inversion curve (JTIC) for carbon dioxide using two different approaches based on Monte Carlo (MC) simulations in the isothermal–isobaric ensemble. We model carbon dioxide using a two-center Lennard–Jones (LJ) plus point quadrupole moment (2CLJQ) potential. We show that a precision of four significant figures in ensemble averages of thermodynamic quantities of interest is needed to obtain accurately the JTIC. The agreement between the experimental data, Wagner equation of state (EOS) and our simulations results indicates that the 2CLJQ potential represents an excellent balance between simplicity and accuracy in modeling of carbon dioxide. Additionally, we calculate the JTIC using the BACKONE EOS (that uses the same intermolecular potential as in our simulations) and show that the BACKONE EOS performs very well in predicting the JTIC for carbon dioxide.}, number={2}, journal={FLUID PHASE EQUILIBRIA}, author={Colina, CM and Lisal, M and Siperstein, FR and Gubbins, KE}, year={2002}, month={Nov}, pages={253–262} }
 @article{brennan_thomson_gubbins_2002, title={Adsorption of water in activated carbons: Effects of pore blocking and connectivity}, volume={18}, ISSN={["0743-7463"]}, DOI={10.1021/la0118560}, abstractNote={We present a simulation study of the adsorption mechanism of water in a realistic carbon structure. Water molecules are modeled using a recently developed fixed-point charge water model optimized to the vapor−liquid coexistence properties.1 Reverse Monte Carlo techniques2 are used to generate a realistic porous carbon model composed of graphitic microcrystals consisting of rigid basal plates. Arrangements of the carbon plates are driven by a systematic refinement of simulated carbon−carbon radial distribution functions to match experimentally measured radial distribution functions. The adsorption of water in activated (having oxygenated surface groups) and nonactivated (graphitic) carbon is investigated using the grand canonical Monte Carlo simulation method. The adsorption behavior is found to be strongly dependent on the presence of activated sites. No appreciable adsorption occurs in the graphitic carbon until the pressure approaches the bulk gas saturation pressure. Effects of the surface site density...}, number={14}, journal={LANGMUIR}, author={Brennan, JK and Thomson, KT and Gubbins, KE}, year={2002}, month={Jul}, pages={5438–5447} }
 @inproceedings{turner_gubbins_2002, title={Chemical Reaction Equilibria in Carbon Micropores from Monte Carlo Simulation: 2NO = (NO)2 and N2 +3H2 = 2NH3}, ISBN={9784902479003}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.)}, author={Turner, C.H. and Gubbins, K.E.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={489} }
 @article{turner_brennan_johnson_gubbins_2002, title={Effect of confinement by porous materials on chemical reaction kinetics}, volume={116}, ISSN={["0021-9606"]}, DOI={10.1063/1.1431590}, abstractNote={A methodology for including the effects of nonidealities, such as confinement in a porous solid or solvation, into the calculation of bimolecular reaction rate constants is presented. The method combines the transition-state theory formalism with the Reactive Monte Carlo simulation method. The approach is computationally efficient and accurate, within the approximations imposed by transition-state theory and the intermolecular potentials. Several applications of the method are presented for the decomposition reaction, 2HI→H2+I2, including effects due to confinement within carbon micropores and due to inert solvents. The method can be readily extended to other chemical reaction rate calculations in which the structure and the activation energy of the transition state is known a priori.}, number={5}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Turner, CH and Brennan, JK and Johnson, JK and Gubbins, KE}, year={2002}, month={Feb}, pages={2138–2148} }
 @article{radhakrishnan_gubbins_śliwinska-bartkowiak_2002, title={Existence of a Hexatic Phase in Confined Systems}, volume={89}, ISSN={["0031-9007"]}, DOI={10.1103/physrevlett.89.076101}, abstractNote={Molecular simulations for simple fluids in narrow slit-shaped carbon pores exhibit crystal-hexatic and hexatic-liquid transitions that are consistent with Kosterlitz-Thouless-Halperin-Nelson-Young theory. The temperature range over which the hexatic phase is stable is dramatically widened under confinement. Remarkably, the transitions, which are continuous for a single adsorbed layer, become weakly first order when the pore can accommodate two molecular layers. Nonlinear dielectric effect measurements for CCl4 and aniline in activated carbon fibers (pore width 1.4 nm) show divergence at these transitions, confirming the hexatic phase.}, number={7}, journal={Physical Review Letters}, author={Radhakrishnan, R. and Gubbins, K.E. and Śliwinska-Bartkowiak, M.}, year={2002} }
 @inbook{sliwinska-bartkowiak_dudziak_radhakrishnan_gubbins_2002, title={Freezing in Mesopores: Aniline in Silica Glasses and MCM-41}, ISBN={9780444512611}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(02)80169-0}, DOI={10.1016/s0167-2991(02)80169-0}, abstractNote={We report a study of the freezing of aniline in silica porous materials, using dielectric relaxation spectroscopy and light transmission measurements. The porous materials include controlled pore glasses with pore sizes H in the range 7.5 to 50 nm, Vycor glass (H = 4.1 nm) and MCM-41 (H = 2.8 nm). The freezing temperature is lowered due to the confinement, and in the larger pores crystallization occurs. In the MCM-41 material no crystallization is observed; instead a glassy phase is formed at low temperatures. In Vycor the experiments indicate a mixture of microscopic domains of crystal and glass at low temperature. The results are consistent with recent molecular simulation results.}, booktitle={Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI)}, publisher={Elsevier}, author={Sliwinska-Bartkowiak, M. and Dudziak, G. and Radhakrishnan, R. and Gubbins, K.E.}, year={2002}, pages={467–474} }
 @article{radhakrishnan_gubbins_sliwinska-bartkowiak_2002, title={Global phase diagrams for freezing in porous media}, volume={116}, ISSN={["0021-9606"]}, DOI={10.1063/1.1426412}, abstractNote={Using molecular simulations and free energy calculations based on Landau theory, we show that freezing/melting behavior of fluids of small molecules in pores of simple geometry can be understood in terms of two main parameters: the pore width H* (expressed as a multiple of the diameter of the fluid molecule) and a parameter α that measures the ratio of the fluid-wall to the fluid–fluid attractive interaction. The value of the α parameter determines the qualitative nature of the freezing behavior, for example, the direction of change in the freezing temperature and the presence or absence of new phases. For slit-shaped pores, larger α values lead to an increase in the freezing temperature of the confined fluid, and to the presence of a hexatic phase. For pores that accommodate three or more layers of adsorbate molecules several kinds of contact layer phase (inhomogeneous phases in which the contact layer has a different structure than the inner layers) are observed. Smaller α values lead to a decrease in the freezing temperature. The parameter H* determines the magnitude of shift in the freezing temperature, and can also affect the presence of some of the new phases. Results are presented as plots of transition temperature vs α for a particular pore width. Experimental results are also presented for a variety of adsorbates in activated carbon fibers (ACF) covering a wide range of α values; the ACF have slit-shaped pores with average pore width 1.2 nm. The experimental and simulation results show qualitative agreement.}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Radhakrishnan, R and Gubbins, KE and Sliwinska-Bartkowiak, M}, year={2002}, month={Jan}, pages={1147–1155} }
 @inbook{siperstein_gubbins_2002, title={Influence of synthesis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo}, ISBN={9780444512611}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(02)80192-6}, DOI={10.1016/s0167-2991(02)80192-6}, abstractNote={The synthesis of mesoporous silica materials using surfactants as structure-directing agents is studied using lattice Monte Carlo simulations. The surfactant HmTn is modeled as a sequence of m hydrophilic segments or heads (H) followed by n hydrophobic segments or tails (T). Favorable interactions between the surfactant heads and the silica result in the formation of a surfactant-rich silica-rich phase in equilibrium with a dilute phase. Liquid crystal behavior is observed in the phase containing high-surfactant and high-silica concentration, with different structures depending on the overall system composition that are similar to the M41 family. The formation of a silica hexagonal phase is observed at low surfactant/silica ratios and lamellar or perforated lamellar phases are formed at high surfactant/silica ratios. The structure of the silica materials depends on the surfactant chemistry, the surfactant/silica ratios and the temperature. Heats of adsorption of simple gases on model MCM-41 type materials are calculated using Grand Canonical Monte Carlo simulations. Adsorption properties on model materials that were generated through a mimetic synthesis using lattice Monte Carlo simulations are compared with those on smooth cylindrical pores. Energetic heterogeneity in the materials studied is due to surface roughness and structural defects and not to the presence of areas with different chemical composition. This is in agreement with experimentally measured heats of adsorption of simple gases. At low coverage, heats of adsorption of argon and krypton on MCM-41 decrease with coverage, indicating that MCM-41 is not a homogeneous adsorbent even for non-polar spherical gas molecules, where the presence of polar groups in the adsorbent surface should have little effect.}, booktitle={Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI)}, publisher={Elsevier}, author={Siperstein, Flor R. and Gubbins, Keith E.}, year={2002}, pages={647–654} }
 @article{lisal_hall_gubbins_panagiotopoulos_2002, title={Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations}, volume={194}, DOI={10.1016/S0378-3812(01)00721-X}, abstractNote={We modify Larson’s lattice model [J. Chem. Phys. 83 (1985) 2411] and use it to study micellar behavior in supercritical solvent–surfactant systems by large-scale Monte Carlo (MC) simulations. Carbon dioxide and perfluoroalkylpoly(ethylene oxide) serve as prototypes for the solvent and surfactant, respectively. Larson-model type parameters for carbon dioxide and perfluoroalkylpoly(ethylene oxide) are obtained using experimental values for critical parameters and solubility along with a modified Berthelot mixing rule. We perform canonical MC simulations at a supercritical temperature varying the structure of the surfactant, the solvent density and the surfactant concentration. Various properties such as the critical micelle concentration, the overlap concentration, the aggregate size distribution, and the size and shape of the micelles are calculated. The implications of these results for the thermodynamics of micellar formation in supercritical solvents are examined.}, number={2002 Mar 30}, journal={Fluid Phase Equilibria}, author={Lisal, M. and Hall, C. K. and Gubbins, Keith and Panagiotopoulos, A. Z.}, year={2002}, pages={233–247} }
 @inproceedings{siperstein_gubbins_2002, title={Mimetic Synthesis of Templated Mesoporous Materials Using Molecular Simulation}, ISBN={9784902479003}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.)}, author={Siperstein, F.R. and Gubbins, K.E.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={434} }
 @inbook{pikunic_lastoskie_gubbins_2008, title={Molecular Modeling of Adsorption from the Gas Phase}, ISBN={9783527618286 9783527302468}, url={http://dx.doi.org/10.1002/9783527618286.ch7}, DOI={10.1002/9783527618286.ch7}, abstractNote={Chapter 2.5.1 Molecular Modeling of Adsorption from the Gas Phase Jorge Pikunic, Jorge PikunicSearch for more papers by this authorChristian M. Lastoskie, Christian M. LastoskieSearch for more papers by this authorKeith E. Gubbins, Keith E. GubbinsSearch for more papers by this author Jorge Pikunic, Jorge PikunicSearch for more papers by this authorChristian M. Lastoskie, Christian M. LastoskieSearch for more papers by this authorKeith E. Gubbins, Keith E. GubbinsSearch for more papers by this author Book Editor(s):Prof. Dr. Ferdi Schüth, Prof. Dr. Ferdi Schüth Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim, GermanySearch for more papers by this authorProf. Dr. Kenneth S. W. Sing, Prof. Dr. Kenneth S. W. Sing Fairfield Whitelackington, Ilminster, Somerset TA 19 9EF, Great BritainSearch for more papers by this authorProf. Dr. Jens Weitkamp, Prof. Dr. Jens Weitkamp Institut für Technische Chemie, der Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, GermanySearch for more papers by this author First published: 10 October 2002 https://doi.org/10.1002/9783527618286.ch7Citations: 10 AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Summary The prelims comprise: Introduction Methods Simple Geometric Models More Realistic Models Condusions Symbols and Abbreviations Citing Literature Handbook of Porous Solids RelatedInformation}, booktitle={Handbook of Porous Solids}, publisher={Wiley-VCH Verlag GmbH}, author={Pikunic, Jorge and Lastoskie, Christian M. and Gubbins, Keith E.}, year={2008}, month={Apr}, pages={182–236} }
 @inproceedings{gelb_gubbins_2002, title={Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses}, ISBN={9784902479003}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.)}, author={Gelb, L.D. and Gubbins, K.E.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={333} }
 @inproceedings{gubbins_2002, title={Molecular Simulation of Confined Nano-Phases}, ISBN={9784902479003}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Asorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.)}, author={Gubbins, K.E.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={13} }
 @article{gavalda_gubbins_hanzawa_kaneko_thomson_2002, title={Nitrogen adsorption in carbon aerogels: A molecular simulation study}, volume={18}, ISSN={["0743-7463"]}, DOI={10.1021/la011132o}, abstractNote={We present a molecular model for carbon aerogel in which the mesopore space is represented by carbon spheres in a connected network. This matrix was prepared by first generating a random close-packed structure of slightly overlapping spheres, followed by removal of spheres to match the targeted porosity, while maintaining connectivity. The spheres were then replaced by a model microporous carbon generated by applying the Reverse Monte Carlo method to fit the experimental carbon radial distribution function, g(r), obtained by X-ray diffraction. The resulting model aerogel had a surface area, porosity, and pore size distribution that closely matches that of the experimental material. We used a parallelized Grand Canonical Monte Carlo algorithm to study nitrogen adsorption in this model aerogel. The resulting adsorption isotherm shows satisfactory agreement with the experimental results. Adsorption occurred in the micropores at very low pressure, followed by adsorption in the mesopores, with capillary conden...}, number={6}, journal={LANGMUIR}, author={Gavalda, S and Gubbins, KE and Hanzawa, Y and Kaneko, K and Thomson, KT}, year={2002}, month={Mar}, pages={2141–2151} }
 @article{colina_hall_gubbins_2002, title={Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT}, volume={194}, ISSN={["1879-0224"]}, DOI={10.1016/S0378-3812(01)00789-0}, abstractNote={Statistical associating fluid theory (SAFT) is an equation of state that can be used to calculate the phase behavior of mixtures comprised of components that exhibit wide disparities in molecular size, such as solvent–polymer mixtures. In this paper, we model the phase behavior of a PVAC-PTAN block copolymer composed of a CO2–phobic polyvinyl acetate (PVAC) and a CO2–philic poly(1,1,2,2-tetrahydroperfluorooctyl acrylate) (PTAN) in supercritical carbon dioxide (scCO2) using SAFT. SAFT is a molecular-based equation that is designed to account for effects of molecular association, chain flexibility, repulsive and dispersion interactions. The group contribution approach of Lora et al. was used to obtain the physical SAFT parameters for PVAC and PTAN polymers. PTAN was modeled as a non-associating polymer while PVAC was modeled with two association sites per molecule. Cloud curves of CO2–PVAC, CO2–PTAN and of the PVAC-b-PTAN–CO2 system were predicted, and good agreement was obtained with the experimental data available. Additionally, critical micellar densities (CMD) appear to be successfully predicted for the PVAC-b-PTAN–CO2 system using a criteria based in the variation of osmotic pressure with surfactant concentration. This was made possible by the ability of SAFT to handle long chain and association interactions.}, number={2002 Mar 30}, journal={FLUID PHASE EQUILIBRIA}, author={Colina, CM and Hall, CK and Gubbins, KE}, year={2002}, month={Mar}, pages={553–565} }
 @article{pikunic_gubbins_pellenq_cohaut_rannou_gueth_clinard_rouzaud_2002, title={Realistic molecular models for saccharose-based carbons}, volume={196}, ISSN={["1873-5584"]}, DOI={10.1016/S0169-4332(02)00039-9}, abstractNote={We used a simulation protocol based on reverse Monte Carlo that we had developed in a previous work to build models for three carbons produced by the pyrolysis of saccharose and subsequent heat treatment at three different temperatures. In order to characterize the resulting models, we calculated the radial distribution function and the pore size distribution of the three structures. From this analysis, we found that the size of the graphene layers increases with the treatment temperature and that the carbons treated at higher temperatures present longer-range correlations. The short-range structural properties are in excellent agreement with HRTEM image analysis results. We performed grand canonical Monte Carlo (GCMC) simulations of nitrogen at 77 K in the resulting structural models to show how our models can be used to predict the effects of heterogeneity on the adsorption properties of carbons.}, number={1-4}, journal={APPLIED SURFACE SCIENCE}, author={Pikunic, J and Gubbins, KE and Pellenq, RJM and Cohaut, N and Rannou, I and Gueth, JM and Clinard, C and Rouzaud, JN}, year={2002}, month={Aug}, pages={98–104} }
 @inbook{pikunic_clinard_cohaut_gubbins_guet_pellenq_rannou_rouzaud_2002, title={Reconstruction Method for the Characterization of Porous Carbons}, ISBN={9780444512611}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(02)80215-4}, DOI={10.1016/s0167-2991(02)80215-4}, booktitle={Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI)}, publisher={Elsevier}, author={Pikunic, J. and Clinard, C. and Cohaut, N. and Gubbins, K.E. and Guet, J.-M. and Pellenq, R.J.-M. and Rannou, I. and Rouzaud, J.-N.}, year={2002}, pages={19–26} }
 @article{lisal_hall_gubbins_panagiotopoulos_2002, title={Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations}, volume={116}, ISSN={["0021-9606"]}, DOI={10.1063/1.1428347}, abstractNote={We modify Larson’s lattice model [J. Chem. Phys. 83, 2411 (1985)] and use it to study self-assembly of surfactants in a supercritical solvent by large-scale Monte Carlo simulations. Carbon dioxide and perfluoroalkylpoly(ethylene oxide) serve as prototypes for the solvent and surfactant, respectively. Larson-model type parameters for carbon dioxide and perfluoroalkylpoly(ethylene oxide) are obtained using experimental values of critical parameters and solubility along with a modified Berthelot combining rule. We perform canonical Monte Carlo simulations at a supercritical temperature, varying the number of surfactant head and tail segments, the solvent density and the surfactant concentration. Various properties such as the critical micelle concentration, the aggregate size distribution, and the size and shape of the micelles are evaluated and pseudophase diagrams are constructed. We further investigate the ability of the surfactant solutions to dissolve more solute than solutions without surfactants by calculating the partition coefficient. Water serves as a prototype for the solute and Larson-model type parameters for water are obtained in the same way as for carbon dioxide and perfluoroalkylpoly(ethylene oxide).}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Lisal, M and Hall, CK and Gubbins, KE and Panagiotopoulos, AZ}, year={2002}, month={Jan}, pages={1171–1184} }
 @article{turner_brennan_pikunic_gubbins_2002, title={Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores}, volume={196}, ISSN={["0169-4332"]}, DOI={10.1016/S0169-4332(02)00074-0}, abstractNote={We present a simulation study which shows how the equilibrium yield and kinetics of chemical reactions can be enhanced by tailoring the structure and surface chemistry of the catalyst support material. Equilibrium results are presented for the ammonia synthesis reaction, N2+3H2↔2NH3, occurring within various carbon supports, representing a range of chemical and physical surface heterogeneity. Using a simulation technique known as Reactive Monte Carlo (RxMC), we find that surface activation and pore width are primary factors in determining the conversion of the ammonia synthesis reaction while effects of surface corrugation are small. We probe the kinetic effects of physical confinement within microporous carbons by studying the bimolecular hydrogen iodide decomposition reaction, 2HI→H2+I2, in carbon slit-pores and nanotubes. The rate constant of this reaction is measured by combining the quasi-equilibrium hypothesis of transition-state theory (TST) with the RxMC simulation technique. The kinetic simulations represent a new method for probing reaction kinetics in non-ideal environments and show accurate results when applied to the hydrogen iodide decomposition reaction.}, number={1-4}, journal={APPLIED SURFACE SCIENCE}, author={Turner, CH and Brennan, JK and Pikunic, J and Gubbins, KE}, year={2002}, month={Aug}, pages={366–374} }
 @inproceedings{radhakrishnan_gubbins_sliwinska-bartkowiak_kaneko_2002, title={Understanding Freezing Behavior in Porous Materials}, ISBN={9784902479003}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.)}, author={Radhakrishnan, R. and Gubbins, K.E. and Sliwinska-Bartkowiak, M. and Kaneko, K.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={341} }
 @inproceedings{brennan_thomson_gubbins_2002, place={Chiba}, title={Water in Porous Carbons: A Simulation Study}, ISBN={9784902479003}, booktitle={Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001}, publisher={International Adsorption Society (IK International Pub.)}, author={Brennan, John K. and Thomson, Kendall T. and Gubbins, Keith E.}, editor={Kaneko, K. and Kanoh, H. and Hanzawa, Y.Editors}, year={2002}, pages={426} }
 @inbook{lastoskie_gubbins_2001, title={Characterization of porous materials using molecular theory and simulation}, ISBN={9780120085286}, ISSN={0065-2377}, url={http://dx.doi.org/10.1016/s0065-2377(01)28007-7}, DOI={10.1016/s0065-2377(01)28007-7}, booktitle={Advances in Chemical Engineering Volume 28}, publisher={Elsevier}, author={Lastoskie, Christian M and Gubbins, Keith E}, year={2001}, pages={203–250} }
 @article{travis_gubbins_2001, title={Computer simulation of isothermal mass transport in graphite slit pores}, volume={27}, ISSN={["1029-0435"]}, DOI={10.1080/08927020108031361}, abstractNote={Abstract Results are presented from a simulation study of the mass transport of oxygen and nitrogen through graphite slit pores. The work is motivated by an attempt to understand the molecular origins of the kinetic selectivity displayed when air is separated into its major components using pressure swing adsorption. A combination of non-equilibrium molecular dynamics (NEMD), equilibrium molecular dynamics (EMD) and grand canonical Monte Carlo methods has been employed in our study to extract the maximum information. Transport diffusivities, self-diffusivities, permeabilities and Darken thermodynamic factors have been calculated as a function of pore width and temperature for pure component oxygen and nitrogen. In addition, new EMD simulation data for an 80:20 mixture of nitrogen and oxygen is reported, including a direct calculation of the Stefan-Maxwell coefficients. The results are discussed in terms of the oxygen selectivity and the possible mechanisms, which increase or decrease this quantity. We find that the pore width behaviour of the diffusion coefficients consists of three distinct regimes: a regime at larger pore widths in which single component diffusion coefficients are largely independent of pore width, an optimum pore width at which both diffusivities increase substantially but the slit pore is selective towards nitrogen, and a regime at very low pore widths at which the diffusivities decrease sharply, but the slits are selective towards oxygen. The mechanism behind each of these regimes is discussed in terms of “entropic” effects and potential barrier heights. We have also found that permeability selectivity is substantially reduced in a mixture of the two gases with a composition similar to that of air. Cross diffusion coefficients in the mixture have been calculated and shown to be non-negligible.}, number={5-6}, journal={MOLECULAR SIMULATION}, author={Travis, KP and Gubbins, KE}, year={2001}, pages={405–439} }
 @article{sliwinska-bartkowiak_dudziak_sikorski_gras_gubbins_radhakrishnan_2001, title={Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres}, volume={3}, ISSN={["1463-9076"]}, DOI={10.1039/b009792f}, abstractNote={We report both experimental measurements and molecular simulations of the melting and freezing behavior of two dipolar fluids, water and methanol, in activated carbon fibres. Differential scanning calorimetry (DSC) and dielectric relaxation spectroscopy (DS) were used to determine the melting point in these porous materials. The melting point was found to be very sensitive to the relative strength of the fluid–wall interaction compared 
 to the fluid–fluid interaction. Monte Carlo simulations and the Landau free energy formalism were used to determine the shift in the melting point, Tm, for simple fluids in pores having weakly attractive and strongly attractive walls. The strength of the interaction of the fluid with the pore wall is shown to have a large effect on the shift in Tm, with Tm being 
 reduced for weakly attracting 
 walls and elevated for strongly attracting walls.}, number={7}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Sliwinska-Bartkowiak, M and Dudziak, G and Sikorski, R and Gras, R and Gubbins, KE and Radhakrishnan, R}, year={2001}, pages={1179–1184} }
 @article{turner_johnson_gubbins_2001, title={Effect of confinement on chemical reaction equilibria: The reactions 2NO <->(NO)(2) and N-2+3H(2)<-> 2NH(3) in carbon micropores}, volume={114}, ISSN={["1089-7690"]}, DOI={10.1063/1.1328756}, abstractNote={We report reactive Monte Carlo (RMC) simulations of reaction equilibria for both the nitric oxide dimerization and the ammonia synthesis reactions. We have applied the RMC technique to both a single bulk phase and also to a two-phase system, composed of the bulk gas and a slit-shaped pore, with pore parameters chosen to model activated carbon fibers. We achieve close agreement with the experimentally measured conversions of nitric oxide and ammonia in the bulk phase. Both reactions involve a stoichiometric decrease in mole number, which should cause the yield of each to be enhanced by the increased density within the pore phase. We show that the effect of confinement on the yield of both reactions is significant, and is particularly dramatic for the nitric oxide reaction; in addition, the ammonia synthesis reaction is affected by the selective adsorption of nitrogen over hydrogen in the pore under certain conditions.}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Turner, CH and Johnson, JK and Gubbins, KE}, year={2001}, month={Jan}, pages={1851–1859} }
 @article{sliwinska-bartkowiak_radhakrishnan_gubbins_2001, title={Effect of confinement on melting in slit-shaped pores: Experimental and simulation study of aniline in activated carbon fibers}, volume={27}, ISSN={["1029-0435"]}, DOI={10.1080/08927020108031356}, abstractNote={Abstract We report both experimental and molecular simulation studies of the melting behavior of aniline confined within an activated carbon fiber having slit-shaped pores. Dielectric relaxation spectroscopy is used to determine the transition temperatures and also the dielectric relaxation times over the temperature range 240 to 340 K. For the confined system two transitions were observed, one at 298 K and a second transition at 324 K. The measured relaxation times indicate that the low temperature phase (below 298 K) is a crystalline or partially crystalline solid phase, while that above 324 K is a liquid-like phase; for the intermediate phase, in the range 298–324 K, the relaxation times are of the order 10−5s, which is typical of a hexatic phase. The melting temperature of the confined system is well above that of bulk aniline, which is 267 K. The simulations are carried out using the Grand Canonical Monte Carlo method together with Landau free energy calculations, and phase transitions are located as state points where the grand free energies of two confined phases are equal. The nature of these phases is determined by analysis of in-plane pair positional and orientational correlation functions. The simulations also show two transitions. The first is a transition from a two-dimensional hexagonal crystal phase to a hexatic phase at 296 K; the second transition is from the hexatic to a liquid-like phase at 336 K. Confinement within the slit-shaped pores appears to stabilize the hexatic phase, which is the stable phase over a wider temperature range than for quasi-two-dimensional thin films.}, number={5-6}, journal={MOLECULAR SIMULATION}, author={Sliwinska-Bartkowiak, M and Radhakrishnan, R and Gubbins, KE}, year={2001}, pages={323–337} }
 @article{sliwinska-bartkowiak_dudziak_gras_sikorski_radhakrishnan_gubbins_2001, title={Freezing behavior in porous glasses and MCM-41}, volume={187}, DOI={10.1016/S0927-7757(01)00637-9}, abstractNote={We report experimental measurements of the melting and freezing behavior of fluids in nano-porous media. The experimental studies are for nitrobenzene in the silica based pores of controlled pore glass (CPG), Vycor and MCM-41. Dielectric relaxation spectroscopy was used to determine melting points and the orientational relaxation times of the nitrobenzene molecules in the bulk and the confined phase. It was found that the confined fluid freezes into a single crystalline structure for average pore diameters greater than 20 σ, where σ is the diameter of the fluid molecule. For average pore sizes between 20 and 15 σ, part of the confined fluid freezes into a frustrated crystal structure with the rest forming an amorphous region. For pore sizes smaller than 15 σ, even the partial crystallization did not occur.}, number={2001 Aug. 31}, journal={Colloids and Surfaces. A, Physicochemical and Engineering Aspects}, author={Sliwinska-Bartkowiak, M. and Dudziak, G. and Gras, R. and Sikorski, R. and Radhakrishnan, R. and Gubbins, Keith}, year={2001}, pages={523–529} }
 @article{sliwinska-bartkowiak_dudziak_sikorski_gras_gubbins_radhakrishnan_kaneko_2001, title={Freezing behavior in porous materials: Theory and experiments}, volume={75}, number={4}, journal={Polish Journal of Chemistry}, author={Sliwinska-Bartkowiak, M. and Dudziak, G. and Sikorski, R. and Gras, R. and Gubbins, K. E. and Radhakrishnan, R. and Kaneko, K.}, year={2001}, pages={547–555} }
 @inbook{pikunic_pellenq_thomson_rouzaud_levitz_gubbins_2001, title={Improved Molecular Models for Porous Carbons}, volume={132}, ISBN={9780444506511}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(01)82174-1}, DOI={10.1016/s0167-2991(01)82174-1}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Pikunic, J. and Pellenq, R. J.-M. and Thomson, K.T. and Rouzaud, J.-N. and Levitz, P. and Gubbins, K.E.}, year={2001}, pages={647–652} }
 @article{turner_pikunic_gubbins_2001, title={Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores}, volume={99}, ISSN={["1362-3028"]}, DOI={10.1080/00268970110087254}, abstractNote={Recent simulation results are presented for the equilibrium yield of the ammonia synthesis reaction in various model microporous carbons. It is found that the reaction equilibria within the micropores is affected by many factors, including pore size, pore shape, connectivity, surface roughness, and surface chemical activation. In order to probe these effects, reactive Monte Carlo simulations of the reaction were performed in several microporous carbon models: smooth slit-shaped carbon pores, a realistic carbon model generated from experimental diffraction data, single-walled carbon nanotubes, and smooth slit-shaped pores activated by carboxyl surface groups. The simulations show that the ammonia conversion is most sensitive to the carbon pore width and to the amount of surface chemical activation. Effects of surface corrugation and pore connectivity on the equilibrium reaction yield are minimal.}, number={24}, journal={MOLECULAR PHYSICS}, author={Turner, CH and Pikunic, J and Gubbins, KE}, year={2001}, month={Dec}, pages={1991–2001} }
 @article{sliwinska-bartkowiak_dudziak_sikorski_gras_radhakrishnan_gubbins_2001, title={Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation}, volume={114}, ISSN={["0021-9606"]}, DOI={10.1063/1.1329343}, abstractNote={We report both experimental measurements and molecular simulations of the melting and freezing behavior of fluids in nanoporous media. The experimental studies are for nitrobenzene in the silica-based pores of controlled pore glass, Vycor, and MCM-41. Dielectric relaxation spectroscopy is used to determine melting points and the orientational relaxation times of the nitrobenzene molecules in the bulk and the confined phase. Monte Carlo simulations, together with a bond orientational order parameter method, are used to determine the melting point and fluid structure inside cylindrical pores modeled on silica. Qualitative comparison between experiment and simulation are made for the shift in the freezing temperatures and the structure of confined phases. From both the experiments and the simulations, it is found that the confined fluid freezes into a single crystalline structure for average pore diameters greater than 20σ, where σ is the diameter of the fluid molecule. For average pore sizes between 20σ and 15σ, part of the confined fluid freezes into a frustrated crystal structure with the rest forming an amorphous region. For pore sizes smaller than 15σ, even the partial crystallization did not occur. Our measurements and calculations show clear evidence of a novel intermediate “contact layer” phase lying between liquid and crystal; the contact layer is the confined molecular layer adjacent to the pore wall and experiences a deeper fluid–wall potential energy compared to the inner layers. We also find evidence of a liquid to “hexatic” transition in the quasi-two-dimensional contact layer at high temperatures.}, number={2}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Sliwinska-Bartkowiak, M and Dudziak, G and Sikorski, R and Gras, R and Radhakrishnan, R and Gubbins, KE}, year={2001}, month={Jan}, pages={950–962} }
 @inproceedings{figueroa-gerstenmaier_vega_blas_gubbins_2001, place={New York}, series={American Institute of Chemical Engineers Symposium Series}, title={Molecular Model of Gamma-Alumina: Nitrogen Adsorption and Pore Size Distribution}, ISSN={0065-8812}, booktitle={Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000}, publisher={American Institute of Chemical Engineers}, author={Figueroa-Gerstenmaier, S. and Vega, L.F. and Blas, F.J. and Gubbins, K.E.}, editor={Cummings, P.T. and Westmorland, P.R.Editors}, year={2001}, pages={317–320}, collection={American Institute of Chemical Engineers Symposium Series} }
 @misc{gubbins_2001, title={Molecular Simulation of Fluids}, journal={International Journal of Thermophysics}, publisher={Elsevier}, author={Gubbins, Keith}, year={2001} }
 @inproceedings{gubbins_2001, place={New York}, series={American Institute of Chemical Engineers Symposium Series}, title={Molecular Simulation: Some Recent Applications to Phase and Chemical Equilibria}, ISBN={9780816908394}, ISSN={0065-8812}, booktitle={Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000}, publisher={American Institute of Chemical Engineers}, author={Gubbins, Keith E.}, editor={Cummings, P.T. and Westmorland, P.R.Editors}, year={2001}, pages={26–34}, collection={American Institute of Chemical Engineers Symposium Series} }
 @article{gavalda_kaneko_thomson_gubbins_2001, title={Molecular modeling of carbon aerogels}, volume={187}, ISSN={["0927-7757"]}, DOI={10.1016/S0927-7757(01)00641-0}, abstractNote={Carbon aerogels are prepared via pyrolysis of resorcinol-formaldehyde gels. The structure consists of a highly porous three-dimensional network made up of interconnected, roughly spherical carbon particles. The aerogel studied in this work was mesoporous and had carbon particles having a diameter of ≈6 nm, connected in an open-cell structure with a porosity of ≈0.55. In addition to the mesopores between the carbon particles, the carbon particles themselves possess slit-shaped micropores with a width of ≈0.7 nm. We present a molecular model of this material, consisting of carbon spheres of diameter 6 nm in a connected network. This matrix is prepared by first generating a random close-packed structure of slightly overlapping spheres, followed by random removal of spheres to match the targeted porosity. Structural characteristics of the model have been studied using different MC techniques and compare well with those for the laboratory material. Nitrogen adsorption in this model aerogel was studied using a parallelized Grand Canonical Monte Carlo algorithm based on a domain-decomposition scheme. Large systems are needed for this simulation in order to represent the pore network in a realistic fashion. Adsorption occurs in the micropores at very low pressure, followed by adsorption in the mesopores, with capillary condensation occurring at the higher pressures.}, number={2001 Aug. 31}, journal={COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS}, author={Gavalda, S and Kaneko, K and Thomson, KT and Gubbins, KE}, year={2001}, month={Aug}, pages={531–538} }
 @misc{muller_gubbins_2001, title={Molecular-based equations of state for associating fluids: A review of SAFT and related approaches}, volume={40}, ISSN={["0888-5885"]}, DOI={10.1021/ie000773w}, abstractNote={We present a review of recent advances in the statistical associating fluid theory (SAFT). In contrast to the “chemical theory”, in which nonideality is explained in terms of chemical reactions between the species, SAFT and similar approaches relate nonideality to the intermolecular forces involved. Such physical theories can be tested against molecular simulations, and improvements to the theory can be made where needed. We describe the original SAFT approach and more recent modifications to it. Emphasis is placed on pointing out that SAFT is a general method and not a unique equation of state. Applications to a wide variety of fluids and mixtures are reviewed, including aqueous mixtures and electrolytes, liquid−liquid immiscible systems, amphiphilic systems, liquid crystals, polymers, petroleum fluids, and high-pressure phase equilibria.}, number={10}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, author={Muller, EA and Gubbins, KE}, year={2001}, month={May}, pages={2193–2211} }
 @article{colina_turrens_gubbins_olivera-fuentes_vega_2002, title={Predictions of the Joule-Thomson inversion curve for the n-alkane series and carbon dioxide from the Soft-SAFT equation of state}, volume={41}, ISSN={["0888-5885"]}, DOI={10.1021/ie010382x}, abstractNote={In this work, we use a molecular based equation of state, the Soft-SAFT equation, to predict complete Joule−Thomson inversion curves for carbon dioxide and the n-alkane series, including heavy n-alkanes up to octatetracontane (n-C48H98). Comparisons with available experimental and correlation data, for carbon dioxide and the lighter n-alkanes, show good quantitative agreement. We observe a strong dependence of the inversion curve on the set of molecular parameters used in the calculations, especially near the inversion point and in the high-temperature region. The equation is able to predict the general trend of inversion curves even for extreme conditions, with reduced pressure, Pr = P/Pc, values up to 40, and reduced temperatures, Tr = T/Tc, of almost 5.}, number={5}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, author={Colina, CM and Turrens, LF and Gubbins, KE and Olivera-Fuentes, C and Vega, LF}, year={2002}, month={Mar}, pages={1069–1075} }
 @inproceedings{gelb_gubbins_2001, place={New York}, series={American Institute of Chemical Engineers Symposium Series}, title={Simulations of Capillary Condensation in Porous Glasses}, ISBN={9780816908394}, ISSN={0065-8812}, booktitle={Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000}, publisher={American Institute of Chemical Engineers}, author={Gelb, Lev D. and Gubbins, Keith E.}, editor={Cummings, P.T. and Westmorland, P.R.Editors}, year={2001}, pages={292–295}, collection={American Institute of Chemical Engineers Symposium Series} }
 @article{siperstein_gubbins_2001, title={Synthesis and characterization of templated mesoporous materials using molecular simulation}, volume={27}, ISSN={["0892-7022"]}, DOI={10.1080/08927020108031357}, abstractNote={Abstract Lattice Monte Carlo simulations are used to calculate equilibrium properties of surfactant-solvent-silica liquid-crystal systems under no-polymerization conditions. The formation of a high-surfactant high-silica concentration phase in equilibrium with a dilute phase is observed when the surfactant-silica interactions are stronger than the surfactant-solvent interactions. Different silica structures that are similar to the M41 family are observed, depending on the overall concentration of the system. The formation of a hexagonal phase is favored at a surfactant/silica ratio of 0.2, whereas a lamellar phase is observed a surfactant/silica ratio of 1. Argon adsorption properties on a model porous structure of the MCM-41 type prepared using this mimetic simulation protocol are calculated using grand canonical Monte Carlo simulation. Heats of adsorption are calculated from fluctuations in the energy and number of molecules [1] following the work of Nicholson and Parsonage [Computer Simulation and the Statistical Mechanics of Adsorption (Academic Press, London), 1982, p 97 8 pp]. A decrease in the heats of adsorption for coverage less than one statistical monolayer is evidence of surface heterogeneity. The results are in qualitative agreement with experimental measurements for argon on MCM-41.}, number={5-6}, journal={MOLECULAR SIMULATION}, author={Siperstein, FR and Gubbins, KE}, year={2001}, pages={339–352} }
 @inproceedings{brennan_thomson_gubbins_2001, place={New York, N.Y.}, series={American Institute of Chemical Engineers Symposium Series}, title={Water in Porous Carbons: A Simulation Study}, ISBN={9780816908394}, ISSN={0065-8812}, booktitle={Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000}, publisher={American Institute of Chemical Engineers}, author={Brennan, John K. and Thomson, Kendall T. and Gubbins, Keith E.}, editor={Cummings, P.T. and Westmoreland, P.R.Editors}, year={2001}, pages={264–268}, collection={American Institute of Chemical Engineers Symposium Series} }
 @article{brennan_bandosz_thomson_gubbins_2001, title={Water in porous carbons}, volume={187}, ISSN={["1873-4359"]}, DOI={10.1016/S0927-7757(01)00644-6}, abstractNote={We present an overview of progress in understanding the behavior of water in porous carbons at the molecular level. We survey experimental investigations, semi-empirical approaches, and simulation studies. Experimental work faces a number of challenges: the determination of the distribution of carbon microcrystal sizes, the densities and species of surface groups, the topological nature of the connected pore structure, and pore size distributions. The lack of experimental characterization, together with the uncertainty in the intermolecular potentials involved, has thwarted molecular simulation efforts thus far. A concerted approach that links experimental and simulation efforts appears promising in gaining a better understanding of the behavior of water in porous carbons. Experimental results could aid in the development of realistic carbon models and improve the intermolecular potentials used in the simulation studies. In a complementary fashion, molecular simulation could help improve characterization methods of both the carbon structure and the surface chemistry.}, number={2001 Aug. 31}, journal={COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS}, author={Brennan, JK and Bandosz, TJ and Thomson, KT and Gubbins, KE}, year={2001}, month={Aug}, pages={539–568} }
 @inproceedings{thomson_pikunic_gubbins_2000, title={AN IMPROVED MODEL OF MICROPOROUS CARBON MORPHOLOGY USING MOLECULAR SIMULATION}, ISBN={9789810242633 9789812793331}, url={http://dx.doi.org/10.1142/9789812793331_0048}, DOI={10.1142/9789812793331_0048}, booktitle={Adsorption Science and Technology}, publisher={WORLD SCIENTIFIC}, author={Thomson, Kendall T. and Pikunic, Jorge and Gubbins, Keith E.}, year={2000}, month={Apr} }
 @article{muller_hung_gubbins_2000, title={Adsorption of water vapor-methane mixtures on activated carbons}, volume={16}, ISSN={["0743-7463"]}, DOI={10.1021/la991312m}, abstractNote={We report grand canonical Monte Carlo simulation studies of adsorption for a molecular model of water and water vapor−methane mixtures on activated carbon pores. For pure water, the influence of the density of oxygenated sites in the carbons, and of the strength of the water−site interaction is investigated. It is shown that the site density has a profound influence on the adsorption at low and moderate pressures and that, except for very low site densities, capillary condensation does not occur. The adsorption of water is very slight for water−site interaction strengths below eHB/k < 3000 K but rises rapidly above this value. For water−methane mixtures, the adsorption behavior is also strongly dependent on the surface site density. Even for very low site densities, for example, n ∼ 0.05 site/nm2, water clusters form around sites and block a significant fraction of the surface to methane adsorption. This effect is significant for pores of width 2.0 nm. For pores of width 1.0 nm, the effect is much larger,...}, number={12}, journal={LANGMUIR}, author={Muller, EA and Hung, FR and Gubbins, KE}, year={2000}, month={Jun}, pages={5418–5424} }
 @inbook{müller_gubbins_2000, place={Amsterdam}, title={Associating Fluids and Fluid Mixtures}, booktitle={Equations of State for Fluids and Mixtures}, publisher={Elsevier}, author={Müller, E.A. and Gubbins, K.E.}, editor={Sengers, J.V. and Kayser, R.F. and Peters, C.J. and White, H.J., Jr.Editors}, year={2000}, pages={435–478} }
 @inbook{gelb_gubbins_2000, title={Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption}, volume={128}, ISBN={9780444502599}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(00)80009-9}, DOI={10.1016/s0167-2991(00)80009-9}, abstractNote={Using a recently developed molecular dynamics procedure, we have prepared a series of models of controlled pore glasses with a range of porosities and pore sizes. Nitrogen adsorption isotherms have been obtained in these models using a parallelized version of the Grand Canonical Monte Carlo simulation technique. These isotherms can be analyzed with standard methods to obtain pore size distributions and surface areas, which can be compared with exact results obtained from the model glasses’ atomic structures. In this study, we also measure the partial structure factors for the gas adsorbed in the model glasses at different pressures, and discuss the relationships between features in these data and the pores’ geometry.}, number={2000}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Gelb, Lev D. and Gubbins, K.E.}, year={2000}, pages={61–69} }
 @article{lastoskie_gubbins_2000, title={Characterization of porous materials using density functional theory and molecular simulation}, volume={128}, DOI={10.1016/s0167-2991(00)80007-5}, number={2000}, journal={Characterization of Porous Solids V}, author={Lastoskie, C. M. and Gubbins, Keith}, year={2000}, pages={41–50} }
 @article{travis_gubbins_2000, title={Combined diffusive and viscous transport of methane in a carbon slit pore}, volume={25}, ISSN={["0892-7022"]}, DOI={10.1080/08927020008044126}, abstractNote={Abstract The transport of mass through porous materials can occur by essentially two different mechanisms: (1) diffusion and (2) viscous flow. The former occurs when there is a gradient in chemical potential of the pore fluid, while the latter occurs in the presence of a pressure gradient. In general, fluid transport occurs by both of these mechanisms and their respective contributions to the total intra-pore flux are approximately additive. Experimentally, there is no unambiguous way of determining the individual contributions to the total flux of these two modes of transport. Fortunately, molecular simulations does provide a solution. We present a novel simulation method in which the separate contributions to the total flux are determined. The method involves the use of two non-equilibrium molecular dynamics techniques: dual control volume grand canonical molecular dynamics (DCV GCMD) and an algorithm for simulating planar Poiseuille flow. We apply this technique to study the combined (viscous and diffusive) transport of methane through single slit-shaped graphite pores of width 2.5, 5.0 and 10.0 methane diameters. We find that the viscous contribution to the total intrapore flux through each of these pores is 10%, 15% and 34%, respectively.}, number={3-4}, journal={MOLECULAR SIMULATION}, author={Travis, KP and Gubbins, KE}, year={2000}, pages={209–227} }
 @inproceedings{turner_brennan_gubbins_johnson_2000, title={EFFECT OF CONFINEMENT ON CHEMICAL REACTION EQUILIBRIUM}, ISBN={9789810242633 9789812793331}, url={http://dx.doi.org/10.1142/9789812793331_0049}, DOI={10.1142/9789812793331_0049}, booktitle={Adsorption Science and Technology}, publisher={WORLD SCIENTIFIC}, author={Turner, C. Heath and Brennan, John and Gubbins, Keith E. and Johnson, J. Karl}, year={2000}, month={Apr} }
 @article{radhakrishnan_gubbins_sliwinska-bartkowiak_2000, title={Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram}, volume={112}, ISSN={["0021-9606"]}, DOI={10.1063/1.481745}, abstractNote={We report molecular simulation studies of the freezing behavior of fluids in nano-porous media. The effect of confinement is to induce spatial constraints as well as energetic heterogeneity on the confined fluid, thereby altering the bulk phase behavior drastically. We consider the effect of the fluid-wall interaction energy on the shift of the freezing temperature and on the fluid structure, using a novel approach to calculate the free energy surface based on Landau theory and order parameter formulation. Corresponding states theory is then used to map out the global freezing behavior of a Lennard-Jones (LJ) fluid in model slit-shaped pores of varying fluid-wall interaction strengths. Using LJ parameters fitted to thermophysical property behavior, we predict the qualitative freezing behavior for a variety of fluids and nano-porous materials, based on a global freezing diagram. We have attempted to verify these predictions by comparing with experimental data for several systems, and show that in these cases, the experimental observations and the predictions are in agreement.}, number={24}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Radhakrishnan, R and Gubbins, KE and Sliwinska-Bartkowiak, M}, year={2000}, month={Jun}, pages={11048–11057} }
 @article{sliwinska-bartkowiak_gras_sikorski_dudziak_radhakrishnan_gubbins_2000, title={Experimental and simulation studies of melting and freezing in porous glasses}, volume={128}, DOI={10.1016/s0167-2991(00)80017-8}, number={2000}, journal={Characterization of Porous Solids V}, author={Sliwinska-Bartkowiak, M. and Gras, J. and Sikorski, R. and Dudziak, G. and Radhakrishnan, R. and Gubbins, Keith}, year={2000}, pages={141–150} }
 @article{thomson_gubbins_2000, title={Modeling structural morphology of microporous carbons by reverse Monte Carlo}, volume={16}, ISSN={["0743-7463"]}, DOI={10.1021/la991581c}, abstractNote={We present a realistic model of carbon pore morphologies based on molecular simulation. Reverse Monte Carlo (RMC) techniques are used to generate model carbon structures composed of rigid carbon ba...}, number={13}, journal={LANGMUIR}, author={Thomson, KT and Gubbins, KE}, year={2000}, month={Jun}, pages={5761–5773} }
 @article{gubbins_2000, title={Molecular Modeling of Adsorption in Amorphous Nanoporous Materials}, volume={219}, journal={Abstracts of Papers of the American Chemical Society}, author={Gubbins, K.E.}, year={2000}, pages={U590} }
 @article{gelb_gubbins_2000, title={Molecular Modeling of Adsorption in Controlled Pore Glasses}, volume={219}, journal={Abstracts of Papers of the American Chemical Society}, author={Gelb, L.D. and Gubbins, K.E.}, year={2000}, pages={U610} }
 @article{shevade_jiang_gubbins_2000, title={Molecular simulation study of water-methanol mixtures in activated carbon pores}, volume={113}, ISSN={["1089-7690"]}, DOI={10.1063/1.1309012}, abstractNote={We report a theoretical study of the adsorption behavior of water–methanol mixtures in slit activated carbon micropores. The adsorption isotherms are obtained for a pore of width 2 nm at a temperature of 298 K from grand canonical ensemble Monte Carlo simulations. The water molecules are modeled using the four point transferable intermolecular potential functions (TIP4P) and methanol by the optimized potentials for liquid simulations (OPLS). Carboxyl (COOH) groups are used as active sites on a structured carbon surface. The effect of the relative contributions from dispersion and hydrogen bonding interactions of adsorbates, and of the chemical activation of adsorbents on adsorption behavior is investigated. The adsorption of the mixture components in activated carbon pores occurs by continuous filling, without the sharp capillary condensation observed in graphite pores. Water is preferentially adsorbed over methanol in activated carbon pores for a wide range of pressures, except at lower pressures. The hydrophilic nature of activated carbon pores results in the complexation of both water and methanol molecules with the active sites on the surfaces, leading to bulklike water behavior over the entire pore width. Solvation forces are also calculated as a function of pore size. The negative values found for the solvation force for all pore sizes reflect the hydrophilic interactions of the mixtures with the activated carbon surfaces.}, number={16}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Shevade, AV and Jiang, SY and Gubbins, KE}, year={2000}, month={Oct}, pages={6933–6942} }
 @article{miyahara_kanda_higashitani_gubbins_2000, title={Molecular simulation study on freezing in nano-pores}, volume={128}, DOI={10.1016/s0167-2991(00)80006-3}, number={2000}, journal={Characterization of Porous Solids V}, author={Miyahara, M. and Kanda, H. and Higashitani, K. and Gubbins, Keith}, year={2000}, pages={31–40} }
 @article{gelb_gubbins_radhakrishnan_sliwinska-bartkowiak_2000, title={Phase separation in confined systems}, volume={63}, ISSN={0034-4885 1361-6633}, url={http://dx.doi.org/10.1088/0034-4885/63/4/501}, DOI={10.1088/0034-4885/63/4/501}, abstractNote={Unfortunately figures 37 and 42 in our review have been interchanged. The figure appearing above the caption for figure 37 on page 1625 is figure 42, and should appear above the caption for figure 42 on page 1630, and vice versa.}, number={4}, journal={Reports on Progress in Physics}, publisher={IOP Publishing}, author={Gelb, L D and Gubbins, K E and Radhakrishnan, R and Sliwinska-Bartkowiak, M}, year={2000}, month={Mar}, pages={727–727} }
 @article{travis_gubbins_2000, title={Poiseuille flow of Lennard-Jones fluids in narrow slit pores}, volume={112}, ISSN={["0021-9606"]}, DOI={10.1063/1.480758}, abstractNote={We present results from nonequilibrium molecular dynamics (NEMD) simulations of simple fluids undergoing planar Poiseuille flow in a slit pore only a few molecular diameters in width. The calculations reported in this publication build on previous results by including the effects of attractive forces and studying the flow at narrower pore widths. Our aims are: (1) to examine the role of attractive forces in determining hydrodynamic properties, (2) to provide clearer evidence for the existence of a non-Markovian generalization of Newtons law, (3) to examine the slip-stick boundary conditions in more detail by using a high spatial resolution of the streaming velocity profiles, (4) to investigate the significance of the recently proposed cross-coupling coefficient on the temperature profiles. The presence of attractive interactions gives rise to interesting packing effects, but otherwise, does not significantly alter the spatial dependence of hydrodynamic quantities. We find the strongest evidence to date that Newton’s Law breaks down for very narrow pores; the shear viscosity exhibits singularities. We suggest a method to test the validity of the non-Markovian generalization of Newton’s Law. No-slip boundary conditions are found to apply, even at these microscopic length scales, provided one takes into account the finite size of the wall atoms. The effects of any strain rate induced coupling to the heat flow are found to be insignificant.}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Travis, KP and Gubbins, KE}, year={2000}, month={Jan}, pages={1984–1994} }
 @inproceedings{radhakrishnan_gubbins_sliwinska bartkowiak_kaneko_2000, title={UNDERSTANDING FREEZING BEHAVIOR IN PORES}, ISBN={9789810242633 9789812793331}, url={http://dx.doi.org/10.1142/9789812793331_0047}, DOI={10.1142/9789812793331_0047}, booktitle={Adsorption Science and Technology}, publisher={WORLD SCIENTIFIC}, author={Radhakrishnan, Ravi and Gubbins, Keith and Sliwinska Bartkowiak, Malgorzata and Kaneko, Katsumi}, year={2000}, month={Apr} }
 @misc{kaneko_watanabe_iiyama_radhakrishan_gubbins_1999, title={A remarkable elevation of freezing temperature of CCl4 in graphitic micropores}, volume={103}, ISSN={["1089-5647"]}, DOI={10.1021/jp9907692}, abstractNote={The freezing behavior of CCl 4 confined in graphitic micropores of activated carbon fibers (ACFs) was examined by use of differential scanning calorimetry over the temperature range of 180 to 320 K. For ACF of average pore width,w ) 1.1 nm, we observed a clear peak showing that the freezing temperature is 299 K. The freezing temperature was elevated by 57 K. However, the enthalpy of freezing was only 1.0% of that of the bulk liquid CCl4 to an fcc solid phase. CCl 4 confined in micropores of w ) 0.80 nm had a more diffuse DSC peak, providing a similar elevation of the freezing temperature and an even smaller freezing enthalpy of 0.5% of the bulk value.}, number={34}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Kaneko, K and Watanabe, A and Iiyama, T and Radhakrishan, R and Gubbins, KE}, year={1999}, month={Aug}, pages={7061–7063} }
 @article{shevade_jiang_gubbins_1999, title={Adsorption of water-methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study}, volume={97}, ISSN={["1362-3028"]}, DOI={10.1080/00268979909482914}, abstractNote={A theoretical study is reported of the adsorption behaviour of water—methanol mixtures in slit carbon and in uncharged alumino-silicate micropores. The adsorption isotherms are obtained for a pore of width of 2 nm and at a temperature of 298 K from grand canonical ensemble Monte Carlo simulations. The results show that the graphite and uncharged silicate surfaces are covered by a dense layer of flatly adsorbed water and methanol molecules having weaker hydrogen bonding. In the interior of the pore, the fluid exhibits bulk-like behaviour with a stronger hydrogen bonded structure. Solvation forces are also calculated as a function of pore size. The positive values found for the solvation force for all pore sizes reflect the hydrophobic interactions of the mixture with the carbon and uncharged alumino-silicate walls.}, number={10}, journal={MOLECULAR PHYSICS}, author={Shevade, AV and Jiang, SY and Gubbins, KE}, year={1999}, month={Nov}, pages={1139–1148} }
 @article{mcgrother_gubbins_1999, title={Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores}, volume={97}, ISSN={["0026-8976"]}, DOI={10.1080/00268979909482897}, abstractNote={An extension to the Gibbs ensemble method for the study of adsorption of fluids into pores is proposed. Since equality of pressure is not a necessary condition for full thermodynamic equilibrium between the bulk fluid and that confined in a narrow cavity, previous studies have been performed with the volume of both simulation cells fixed. More naturally, the pressure of the bulk fluid should be constrained and the volume (and hence density) allowed to attain its equilibrium value. Thus we propose a scheme in which volume fluctuations within the bulk box are permitted; the volume of the pore remains constant. The pressure is an input parameter and the amount of adsorption, as a function of applied pressure, is obtained directly. We demonstrate that the novel moves obey microscopic reversibility. Such a method is most useful when the equation of state for the model fluid is unknown. Thus, we illustrate the method by simulating an associating model of water adsorbed into a slit-shaped carbon pore with activa...}, number={8}, journal={MOLECULAR PHYSICS}, author={McGrother, SC and Gubbins, KE}, year={1999}, month={Oct}, pages={955–965} }
 @article{gelb_gubbins_1999, title={Correlation functions of adsorbed fluids in porous glass: a computer simulation study}, volume={96}, DOI={10.1080/00268979909483123}, abstractNote={We have prepared a series of model porous glasses using a recently developed molecular dynamics procedure (Gelb, L. D. and Gubbins, K. E., 1998, Langmuir, 14, 2097) that mimics the experimental processes that produce Vycor and controlled pore glasses. Using Grand Canonical Monte Carlo simulations we have measured nitrogen adsorption isotherms in these models and determined the radial distribution functions and structure factors for the adsorbate at several different pressures. These correlation functions show long-wavelength fluctuations which at low density are controlled by the glasses surface—surface correlation functions and at high density are controlled by the glasses void—void correlation functions. The structure factor data at low density can be used to extract a characteristic pore diameter which agrees well with that obtained by a geometrical analysis of the pore structure. Significant qualitative differences in S(k) are found between 30% porous and 50% porous materials.}, number={12}, journal={Molecular Physics}, author={Gelb, L. D. and Gubbins, Keith}, year={1999}, pages={1795–1804} }
 @article{radhakrishnan_gubbins_1999, title={Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation}, volume={96}, ISSN={["0026-8976"]}, DOI={10.1080/00268979909483070}, abstractNote={We report a molecular simulation study of freezing transitions for simple fluids in narrow slit pores. A major stumbling block in previous studies of freezing in pores has been the lack of any method for calculating the free energy difference between the confined solid and liquid phases. Conventional thermodynamic integration methods often fail for confined systems, due to the difficulty in choosing a suitable path of integration. We use a different approach that involves calculating the Landau free energy as a function of a suitable order parameter, using the grand canonical Monte Carlo simulation method. The grand free energy for each phase can then be obtained by one-dimensional integration of the Landau free energy over the order parameter. These calculations are carried out for two types of wall—fluid interaction, a hard wall and a strongly attractive wall modelled on carbon. The grand free energy results for both cases clearly indicate a first order fluid to solid transition. In the case of the attr...}, number={8}, journal={MOLECULAR PHYSICS}, author={Radhakrishnan, R and Gubbins, KE}, year={1999}, month={Apr}, pages={1249–1267} }
 @article{radhakrishnan_gubbins_watanabe_kaneko_1999, title={Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment}, volume={111}, ISSN={["0021-9606"]}, DOI={10.1063/1.480261}, abstractNote={We study the freezing of CCl4 in microporous activated carbon fibers (ACF), using Monte Carlo simulation and differential scanning calorimetry (DSC). Microporous activated carbon fibers are well characterized porous materials, having slit-shaped pores due to the voids formed between graphitic basal planes. They serve as highly attractive adsorbents for simple nonpolar molecules, the adsorbent–adsorbate interaction being mostly dispersive (of the van der Waals-type). Recent molecular simulation studies have predicted an upward shift in the freezing temperature (ΔTf=Tf,pore−Tf,bulk>0) for simple fluids confined in such highly attractive carbon slit pores. Our DSC experiments verify these predictions about the increase in Tf. The results also indicate significant deviation from the prediction of ΔTf based on the Gibbs–Thomson equation (simple capillary theory). We employ a recently developed free energy method to calculate the exact freezing temperature in these confined systems using molecular simulation, in order to address the failure of the simple capillary theory.}, number={19}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Radhakrishnan, R and Gubbins, KE and Watanabe, A and Kaneko, K}, year={1999}, month={Nov}, pages={9058–9067} }
 @article{gubbins_gelb_1999, title={Molecular Modeling of Adsorption in Amorphous Nanoporous Materials}, volume={217}, journal={Abstracts of Papers of the American Chemical Society}, author={Gubbins, K.E. and Gelb, L.D.}, year={1999}, pages={U663} }
 @article{śliwinska-bartkowiak_gelb_radhakishnan_gubbins_1999, title={Phase Transitions in Pores: Molecular Simulation and Experimental Results}, volume={217}, journal={Abstracts of Papers of the American Chemical Society}, author={Śliwinska-Bartkowiak, M. and Gelb, L.D. and Radhakishnan, R. and Gubbins, K.E.}, year={1999}, pages={U288} }
 @misc{gelb_gubbins_radhakrishnan_sliwinska-bartkowiak_1999, title={Phase separation in confined systems}, volume={62}, ISSN={["1361-6633"]}, DOI={10.1088/0034-4885/62/12/201}, abstractNote={We review the current state of knowledge of phase separation and phase equilibria in porous materials. Our emphasis is on fundamental studies of simple fluids (composed of small, neutral molecules) and well-characterized materials. While theoretical and molecular simulation studies are stressed, we also survey experimental investigations that are fundamental in nature. Following a brief survey of the most useful theoretical and simulation methods, we describe the nature of gas-liquid (capillary condensation), layering, liquid-liquid and freezing/melting transitions. In each case studies for simple pore geometries, and also more complex ones where available, are discussed. While a reasonably good understanding is available for phase equilibria of pure adsorbates in simple pore geometries, there is a need to extend the models to more complex pore geometries that include effects of chemical and geometrical heterogeneity and connectivity. In addition, with the exception of liquid-liquid equilibria, little work has been done so far on phase separation for mixtures in porous media.}, number={12}, journal={REPORTS ON PROGRESS IN PHYSICS}, author={Gelb, LD and Gubbins, KE and Radhakrishnan, R and Sliwinska-Bartkowiak, M}, year={1999}, month={Dec}, pages={1573–1659} }
 @article{sliwinska-bartkowiak_gras_sikorski_radhakrishnan_gelb_gubbins_1999, title={Phase transitions in pores: Experimental and simulation studies of melting and freezing}, volume={15}, ISSN={["0743-7463"]}, DOI={10.1021/la9814642}, abstractNote={We report both experimental measurements and molecular simulations of the melting and freezing behavior of simple fluids in porous media. The experimental studies are for carbon tetrachloride and nitrobenzene in controlled pore glass (CPG) and Vycor. Differential scanning calorimetry (DSC) was used to determine the melting point in the porous materials for each of the glass samples. In the case of nitrobenzene (which has a nonzero dipole moment), dielectric spectroscopy was also used to determine melting points. Measurements by the two methods were in excellent agreement. The melting point was found to be depressed relative to the bulk value for both fluids. With the exception of smallest pores, the melting point depression was proportional to the reciprocal of the pore diameter, in agreement with the Gibbs-Thomson equation. Structural information about the different confined phases was obtained by measuring the dielectric relaxation times using dielectric spectroscopy. Monte Carlo simulations were used to determine the shift in the melting point, T m , for a simple fluid in pores having both repulsive and strongly attractive walls. The strength of attraction to the wall was shown to have a large effect on the shift in T m , with T m being reduced for weakly attracting walls. For strongly attracting walls, such as graphitic carbon, the melting point increases for slit-shaped pores. For such materials, the adsorbed contact layer is shown to melt at a higher temperature than the inner adsorbed layers. A method for calculating the free energies of solids in pores is presented, and it is shown that the solid-liquid transition is first order in these systems.}, number={18}, journal={LANGMUIR}, author={Sliwinska-Bartkowiak, M and Gras, J and Sikorski, R and Radhakrishnan, R and Gelb, L and Gubbins, KE}, year={1999}, month={Aug}, pages={6060–6069} }
 @article{suzuki_iiyama_gubbins_kaneko_1999, title={Quasi-symmetry structure of CCl4 molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation}, volume={15}, ISSN={["0743-7463"]}, DOI={10.1021/la980960n}, abstractNote={The assembly structure of Lennard-Jones model CCl4 molecules confined in a slit-shaped graphitic micropore of slit width (w) of 0.8, 1.0, and 1.3 nm at 303 K was studied by Grand Canonical Monte Carlo simulation. The radial distribution functions (RDFs) for CCl4 molecules in pores having different widths were analyzed using snapshots of the molecular assemblies. The assembly of spherical molecules had a symmetrical packing structure that depended on the pore width. The coordination number and the intermolecular distance of each quasi-symmetrical structure were geometrically determined, and the RDF structure was assigned to each symmetrical structure. As we assumed a perfect symmetry on geometrical calculation, this approach was named “quasi-symmetry analysis”. In the micropore system of w = 0.8 nm, adsorbed molecules form a rippled single layer having disordered close packed hexagonal structure. Though the molecules adsorbed in the micropore of w = 1.3 nm formed a bilayer structure, the RDF was similar to...}, number={18}, journal={LANGMUIR}, author={Suzuki, T and Iiyama, T and Gubbins, KE and Kaneko, K}, year={1999}, month={Aug}, pages={5870–5875} }
 @article{button_gubbins_1999, title={SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine}, volume={158}, ISSN={["0378-3812"]}, DOI={10.1016/s0378-3812(99)00150-8}, abstractNote={We extend the Statistical Associating Fluid Theory, SAFT, to vapour-liquid equilibria of fluid mixtures in which all components hydrogen bond. We refit parameters for carbon dioxide and water to obtain better agreement with experiment, and more consistency with parameters for other associating molecules. For monoethanolamine and diethanolamine, we obtain deviations in the individual mole fractions of 1 to 2% between the SAFT predictions and the smoothed experimental data. For aqueous mixtures we determine values of the single temperature-independent binary parameters, and then use these parameters to predict phase equilibria of ternary aqueous mixtures of monoethanolamine or diethanolamine with carbon dioxide. Our results deviate an average of 0.01 in mole fraction units from the experimental mole fractions. The SAFT equation slightly overpredicts the amount of alkanolamine, and underpredicts the amount of carbon dioxide in the liquid mixture. Small deviations in the liquid mole fraction produce large deviations in the carbon dioxide loading ratio, the ratio of moles of carbon dioxide to moles of alkanolamine in the liquid, giving average deviations of 43%.}, number={1999 June}, journal={FLUID PHASE EQUILIBRIA}, author={Button, JK and Gubbins, KE}, year={1999}, month={Jun}, pages={175–181} }
 @article{pozhar_gubbins_1999, title={Transport Properties of Inhomogeneous Fluid Mixtures}, volume={20}, DOI={10.1023/A:1022622900429}, journal={International Journal of Thermophysics}, publisher={Kluwer Academic Publishers-Plenum Publishers}, author={Pozhar, L.A. and Gubbins, K.E.}, year={1999}, month={May}, pages={805–813} }
 @article{travis_gubbins_1999, title={Transport diffusion of oxygen-nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study}, volume={15}, ISSN={["0743-7463"]}, DOI={10.1021/la981465u}, abstractNote={The technique of dual control volume grand canonical molecular dynamics (DCV GCMD) is used to study the diffusivity of a mixture of nitrogen and oxygen in a graphite slit pore as a function of pore width. We find evidence in support of combined viscous and diffusive transport through these narrow slit pores. The viscous contribution to the flow becomes weaker as the pore width decreases. The fluid velocity profiles show evidence of microscopic slip but still retain a classical Navier−Stokes parabolic signature. The concentration profiles for each component in the mixture show an approximately linear variation with distance along the pore length, suggesting that cross-coupling effects are weak. We find that the diffusion of oxygen−nitrogen mixtures through a graphite pore displays a complex dependence upon the pore width. Molecular packing appears to play a very significant role in determining the flow of the mixture. Thermodynamic effects are of more importance in these simulations than sieving effects; h...}, number={18}, journal={LANGMUIR}, author={Travis, KP and Gubbins, KE}, year={1999}, month={Aug}, pages={6050–6059} }
 @article{mccallum_bandosz_mcgrother_muller_gubbins_1999, title={A molecular model for adsorption of water on activated carbon: Comparison of simulation and experiment}, volume={15}, ISSN={["0743-7463"]}, DOI={10.1021/la9805950}, abstractNote={Experimental and molecular simulation results are presented for the adsorption of water onto activated carbons. The pore size distribution for the carbon studied was determined from nitrogen adsorption data using density functional theory, and the density of acidic and basic surface sites was found using Boehm and potentiometric titration. The total surface site density was 0.675 site/nm2. Water adsorption was measured for relative pressures P/P0 down to 10-3. A new molecular model for the water/activated carbon system is presented, which we term the effective single group model, and grand canonical Monte Carlo simulations are reported for the range of pressures covered in the experiments. A comparison of these simulations with the experiments show generally good agreement, although some discrepancies are noted at very low pressures and also at high relative pressures. The differences at low pressure are attributed to the simplification of using a single surface group species, while those at high pressure...}, number={2}, journal={LANGMUIR}, author={McCallum, CL and Bandosz, TJ and McGrother, SC and Muller, EA and Gubbins, KE}, year={1999}, month={Jan}, pages={533–544} }
 @inbook{bandosz_gubbins_mccallum_mcgrother_müller_sowers_1998, place={Paris}, title={An Improved Model for Adsorption of Water and Aqueous Mixtures on Activated Carbons}, booktitle={Fundamentals of Adsorption 6}, publisher={Elsevier}, author={Bandosz, T.J. and Gubbins, K.E. and McCallum, C.L. and McGrother, S.C. and Müller, E.A. and Sowers, S.L.}, editor={Meunier, F.Editor}, year={1998}, pages={213–218} }
 @article{gelb_gubbins_1998, place={Paris}, title={Characterization of Porous Glasses by Adsorption: Models, Simulation and Data Inversion}, journal={Fundamentals of Adsorption 6}, publisher={Elsevier}, author={Gelb, L.D. and Gubbins, K.E.}, editor={Meunier, F.Editor}, year={1998}, pages={551–556} }
 @article{gelb_gubbins_1998, title={Characterization of Porous Glasses:  Simulation Models, Adsorption Isotherms, and the Brunauer−Emmett−Teller Analysis Method}, volume={14}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la9710379}, DOI={10.1021/la9710379}, abstractNote={We have developed a realistic model for studying adsorption in porous glasses which reproduces the complex structure of these materials. The model porous material is generated by a quench molecular dynamics procedure which mimics the processes by which Vycor glass and controlled-pore glasses are produced. We examine this procedure and the resulting model materials by a variety of methods and find that they have porosities, pore sizes, and surface areas very similar to the real glasses. These simulated glasses have precisely known properties (surface area, pore size distribution, etc.), in contrast to experimental glasses; computer experiments on such model glasses can therefore be used to test new and existing experimental methods of characterization. We calculate the adsorption isotherms for a model of nitrogen adsorbing onto these materials and analyze these data using the BET isotherm. The BET monolayer density exhibits systematic variations with both the average pore size and the porosity of the model...}, number={8}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Gelb, Lev D. and Gubbins, K. E.}, year={1998}, month={Apr}, pages={2097–2111} }
 @inbook{gelb_sliwinska-bartkowiak_gubbins_1998, place={Paris}, title={Liquid-Liquid Equilibria in Porous Glasses: Molecular Simulation and Experimental Results}, booktitle={Fundamentals of Adsorption 6}, publisher={Elsevier}, author={Gelb, L.D. and Sliwinska-Bartkowiak, M. and Gubbins, K.E.}, editor={Meunier, F.Editor}, year={1998}, pages={497–502} }
 @article{blas_vega_gubbins_1998, title={Modeling new adsorbents for ethylene/ethane separations by adsorption via π-complexation}, volume={150-151}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/s0378-3812(98)00282-9}, DOI={10.1016/s0378-3812(98)00282-9}, abstractNote={The adsorption of olefins and paraffins in a novel model porous adsorbent is studied by means of molecular simulations. The adsorbents are synthesized by effective dispersion of CuCl on substrates with hydrocarbon-phobic surfaces, such as γ-Al2O3. The Cu(I) cations are able to undergo π-complexation with olefin molecules. Ethane and ethylene are studied as adsorbents, and the molecules are modeled as having two Lennard–Jones sites. Ethylene molecules have two additional associating square-well sites placed in the line perpendicular to the symmetry axis of the molecules in order to reproduce the π-complexation. The γ-Al2O3 surface is modeled as a single cylindrical pore showing the (100)-face of a cubic close-packing stacking of oxygen layers. Only the interactions with oxygen ions are explicitly taken into account, modeled as Lennard–Jones sites. Specific associating square-well sites are placed protruding from the γ-Al2O3 surface, having identical size and energy parameters to those used on the ethylene molecules, in order to mimic Cu(I) cations. We present Grand Canonical Monte Carlo simulation results for single-component adsorption isotherms for ethane and ethylene on bare γ-Al2O3 and on CuCl/γ-Al2O3. Adsorption on bare γ-Al2O3 is very similar for both molecules, with no selectivity for ethylene. Preferential adsorption of ethylene is seen on CuCl/γ-Al2O3, whereas ethane adsorption is decreased, probably due to the presence of CuCl molecules. The olefin capacity, using CuCl/γ-Al2O3 as sorbent, is much higher that for other materials. The agreement between simulation and experimental results is excellent.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Blas, Felipe J. and Vega, Lourdes F. and Gubbins, Keith E.}, year={1998}, month={Sep}, pages={117–124} }
 @article{müller_gubbins_1998, title={Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces}, volume={36}, ISSN={0008-6223}, url={http://dx.doi.org/10.1016/s0008-6223(98)00135-3}, DOI={10.1016/s0008-6223(98)00135-3}, abstractNote={We report a molecular simulation study of the adsorption of methane/water vapor mixtures on porous activated carbons, which are doped by placing associating oxygenated sites on the pore surfaces. Simulation results show that the adsorption of water does not occur via the formation of a monolayer, followed by further layers (as is common for simple non-associating fluids such as methane), but rather through the formation of three-dimensional clusters centered on the active sites on the surfaces. Sharp capillary condensation transitions are no longer observed due to the change in the filling mechanism. The adsorption depends strongly on the location of the sites; by placing the sites at suitable separations, cooperative “bridging” effects are brought into play and greatly enhance the amount of water adsorbed. The transition from hydrophobic to hydrophilic behavior due to the addition of such sites is demonstrated. A series of snapshots of the equilibrium configurations showing this transition is presented.}, number={10}, journal={Carbon}, publisher={Elsevier BV}, author={Müller, Erich A. and Gubbins, Keith E.}, year={1998}, month={Oct}, pages={1433–1438} }
 @article{errington_kiyohara_gubbins_panagiotopoulos_1998, title={Monte Carlo simulation of high-pressure phase equilibria in aqueous systems}, volume={150-151}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/s0378-3812(98)00273-8}, DOI={10.1016/s0378-3812(98)00273-8}, abstractNote={We have used Gibbs ensemble and histogram-reweighting Monte Carlo techniques to obtain the phase behavior of water and aqueous mixtures at high pressures. These calculations are relevant for the design of high-pressure separation processes, such as supercritical fluid extraction and supercritical water oxidation. In particular, we have obtained the phase behavior of several simple point charge models of water, as well as polarizable versions of these models. None of the models studied reproduce the experimentally observed phase behavior and critical parameters of water. The binary mixture water/carbon dioxide at high pressures has also been studied. Good agreement for this mixture has been obtained without use of any adjustable parameters for the mixture interactions, thus suggesting that the predictive power of molecular-based methods is greater than that of purely phenomenological approaches, even when using imperfect pure component intermolecular potential models.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Errington, J.R. and Kiyohara, K. and Gubbins, K.E. and Panagiotopoulos, A.Z.}, year={1998}, month={Sep}, pages={33–40} }
 @article{kiyohara_gubbins_panagiotopoulos_1998, title={Phase coexistence properties of polarizable water models}, volume={94}, ISSN={0026-8976}, url={http://dx.doi.org/10.1080/00268979809482372}, DOI={10.1080/00268979809482372}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Kiyohara, Kenji and Gubbins, Keith and Panagiotopoulos, Athanassios}, year={1998}, month={Aug}, pages={803–808} }
 @article{gubbins_1998, title={Physical Adsorption; Forces and Phenomena. Series:  International series of Monographs on Chemistry.}, volume={120}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/ja975618w}, DOI={10.1021/ja975618w}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVBook ReviewNEXTPhysical Adsorption; Forces and Phenomena. Series: International series of Monographs on Chemistry. No. 33 By L. W. Bruch, Milton W. Cole, and Eugene Zaremba. ix + 340 pp. $85.00. ISBN 0-19-855638-1.Keith E. GubbinsView Author Information North Carolina State UniversityCite this: J. Am. Chem. Soc. 1998, 120, 24, 6198Publication Date (Web):May 15, 1998Publication History Published online15 May 1998Published inissue 1 June 1998https://pubs.acs.org/doi/10.1021/ja975618whttps://doi.org/10.1021/ja975618wbook-reviewACS PublicationsCopyright © 1998 American Chemical SocietyRequest reuse permissionsArticle Views135Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Adsorption,Fluids,Molecular structure,Monolayers,Phase transitions Get e-Alerts}, number={24}, journal={Journal of the American Chemical Society}, publisher={Clarendon Press}, author={Gubbins, Keith E.}, year={1998}, month={Jun}, pages={6198–6198} }
 @article{gelb_gubbins_1999, title={Pore size distributions in porous glasses: A computer simulation study}, volume={15}, ISSN={["0743-7463"]}, DOI={10.1021/la9808418}, abstractNote={We have prepared a series of molecular models of porous glass using a recently developed procedure (Gelb, L. D.; Gubbins, K. E. Langmuir 1998, 14, 2097) that mimics the experimental processes that produce Vycor and controlled-pore glasses. We calculate nitrogen adsorption isotherms in these precisely characterized model glasses using Monte Carlo simulations. These isotherms are analyzed using the Barrett−Joyner−Halenda (BJH) method to yield pore size distributions, which are tested against exact pore size distributions directly measured from the pore structures. The BJH method yields overly sharp distributions that are systematically shifted (by about 1 nm) to lower pore sizes than those from our geometric method.}, number={2}, journal={LANGMUIR}, author={Gelb, LD and Gubbins, KE}, year={1999}, month={Jan}, pages={305–308} }
 @inbook{travis_gubbins_1998, place={Paris}, title={Transport Diffusion of a Mixture of Oxygen and Nitrogen in a Carbon Slit via Dual Control Volume Grand Canonical Molecular Dynamics}, booktitle={Fundamentals of Adsorption 6}, publisher={Elsevier}, author={Travis, K.P. and Gubbins, K.E.}, editor={Meunier, F.Editor}, year={1998}, pages={1161–1166} }
 @article{maddox_quirke_gubbins_1997, title={A Molecular Simulation Study of Pore Networking Effects}, volume={19}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927029708024157}, DOI={10.1080/08927029708024157}, abstractNote={Abstract Grand canonical molecular dynamics (GCMD) simulations are used to study the adsorption and desorption of Lennard-Jones nitrogen in three slit pore junction models of microporous graphite. These networks consist of two narrow pores separated by a wider (cavity) pore. We report results for cases where the narrow pore has a width of only two or three molecular diameters. Using the GCMD technique, a novel freezing transition is observed which results in pore blocking in the narrow pores of the network, which are less than 1 nm wide. This freezing results from the adsorption energy barrier at the junction between the narrow and wider pores. This type of pore blocking could account for the apparent increase in pore volume with increasing temperature that has been experimentally observed in microporous graphite systems. For networks in which the narrower pores are somewhat larger, with a width of 1.28 nm, this pore blocking effect is much reduced, and adsorbate molecules enter and fill the central cavit...}, number={5-6}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Maddox, M. W. and Quirke, N. and Gubbins, K. E.}, year={1997}, month={Oct}, pages={267–283} }
 @article{maddox_gubbins_1997, title={A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores}, volume={107}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.475261}, DOI={10.1063/1.475261}, abstractNote={A combination of grand canonical Monte Carlo and molecular dynamics simulation techniques are used to study the freezing and melting of Lennard-Jones methane in several different cylindrical pores. Two different types of pore wall are considered; a strongly attractive wall, and a weakly attractive wall, each with pore diameters in the range 1.5–3.5 nm. Freezing point depression is observed in the case of the weakly attractive pores, in agreement with several experimental studies. Freezing point elevation is observed at the walls of the strongly attractive pore, but freezing point depression occurs at the center of such pores, due to geometrical constraints.}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Maddox, M. W. and Gubbins, K. E.}, year={1997}, month={Dec}, pages={9659–9667} }
 @article{akhmatskaya_todd_daivis_evans_gubbins_pozhar_1997, title={A study of viscosity inhomogeneity in porous media}, volume={106}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.473505}, DOI={10.1063/1.473505}, abstractNote={The theory of transport in highly inhomogeneous systems, developed recently by Pozhar and Gubbins, and the nonequilibrium molecular dynamics (NEMD) technique are employed to study the viscosity of WCA fluids confined in narrow slit pores of width 5.1 and 20σ at reduced densities ρσ3 of 0.422–0.713. Calculated quantities include the equilibrium and nonequilibrium density profiles, equilibrium pair correlation functions, flow velocity profiles, and the viscosity profiles. NEMD simulation results are compared with the theoretical predictions. The agreement is good except for the region within one molecular diameter from the walls. The viscosity was found to vary with position across the pore.}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Akhmatskaya, E. and Todd, B. D. and Daivis, P. J. and Evans, D. J. and Gubbins, K. E. and Pozhar, L. A.}, year={1997}, month={Mar}, pages={4684–4695} }
 @article{gelb_gubbins_1997, title={Binary Liquid Mixtures in Nanoporous Materials: Phase Separation Kinetics, Wetting and Equilibrium Properties from Numerical Simulation}, volume={213}, journal={Abstracts of Papers of the American Chemical Society}, author={Gelb, L.D. and Gubbins, K.E.}, year={1997}, pages={349} }
 @inbook{lastoskie_quirke_gubbins_1997, title={Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation}, ISBN={9780444822437}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(97)80078-x}, DOI={10.1016/s0167-2991(97)80078-x}, abstractNote={The pore size distribution (PSD) analysis method based on nonlocal density functional theory (DFT) and on molecular simulation is reviewed and compared with classical PSD methods. Applications to carbons and oxides are given. The DFT method offers several advantages over classical methods: (a) a valid and accurate description for small pores; (b) a description of the full adsorption isotherm (not just the capillary condensation pressure), as well as other properties such as heats of adsorption; (c) it can be used for supercritical conditions; (d) it accounts for effects of pore shape; (e) it can be improved in a systematic way, since it rests on fundamental statistical mechanics. A critique of the method as currently applied is also offered. In common with most other PSD methods, the model neglects connectivity and pore blocking, and changes in pore size and geometry with pressure and temperature, and assumes that heterogeneity due to differences in pore shape and surface chemical groups can be approximated by an effective porous material, in which all heterogeneity is due to a distribution in pore sizes. Additional tests, using molecular simulation and experiment, are needed to determine whether these neglected effects exhibit signatures in experimental results that are distinct from the PSD effects. Molecular simulation studies of pore connectivity effects have been made for a simple network model; the model seems able to provide a detailed molecular explanation for the several hysteresis types found in Type IV and V isotherms.}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Lastoskie, C.M. and Quirke, N. and Gubbins, K.E.}, year={1997}, pages={745–775} }
 @article{maddox_olivier_gubbins_1997, title={Characterization of MCM-41 Using Molecular Simulation:  Heterogeneity Effects}, volume={13}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la961068o}, DOI={10.1021/la961068o}, abstractNote={We present new experimental data and molecular simulation results for the adsorption of nitrogen in MCM-41. We show that models in which the solid-fluid interaction potential is homogeneous cannot reproduce the form of the adsorption isotherm, particularly at low pressures. A new heterogeneous interaction model is shown to give very good agreement with the data. Simulations based on this new model for pores of various diameters are used to obtain a relation between capillary condensation pressure and pore diameter. This relation can be used to estimate pore size distributions from experimental adsorption data. 28 refs., 10 figs., 2 tabs.}, number={6}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Maddox, M. W. and Olivier, J. P. and Gubbins, K. E.}, year={1997}, month={Mar}, pages={1737–1745} }
 @article{miyahara_gubbins_1997, title={Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study}, volume={106}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.473415}, DOI={10.1063/1.473415}, abstractNote={We report grand canonical Monte Carlo simulations for a Lennard-Jones (LJ) fluid modeled on methane in slit-shaped pores of several materials and pore widths. Three types of pore wall were considered: graphitic carbon (strongly attractive walls), “methane’’ walls (wall attractions equal to those in the adsorbate phase), and hard walls. For each system the change from a fluidlike to a solidlike adsorbed phase was observed, and the shift in freezing or melting temperature from that of the bulk adsorbate material was determined. As well as changes in the overall properties of the adsorbate phase, corresponding changes in the individual adsorbate layers in the pore were studied. In addition hysteresis on heating and cooling was examined. For the graphitic carbon walls the freezing temperature was raised relative to that of the bulk material, the elevation being greater for smaller pore widths; however, no freezing transition was observed for pore widths below about 5.3σ. In addition, the contact layer of adsorbate froze at a temperature higher than the inner layers. For pores with methane walls (walls of LJ molecules having the same density and intermolecular interactions as the adsorbate phase) no shift in freezing temperature occurred, while pores with hard walls showed a decrease in freezing temperature relative to the bulk; in the case of hard walls, the contact layer of adsorbate froze at a lower temperature than the inner layers. Considerable hysteresis was observed in some cases, and the width of the hysteresis loop was sensitive to pore size, being wider for pores in which the adsorbed layers are tightly packed. The results indicate that the direction and magnitude of the shift in freezing temperature in the pore is strongly dependent on the strength of the attractive forces between the adsorbate molecules and the wall, and particularly on the magnitude of this relative to such forces between the adsorbate and a wall composed of the same adsorbate molecules. A simple thermodynamic model based on this idea is proposed, and showed to give a good account of the simulation results for methane in carbons. In the simple systems studied here the confinement causes little change in the solid lattice structure of the bulk material. This is unlikely to be the case for more complex pore geometries, and the analysis of such cases is likely to involve additional structural effects.}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Miyahara, Minoru and Gubbins, Keith E.}, year={1997}, month={Feb}, pages={2865–2880} }
 @article{gelb_gubbins_1997, title={Kinetics of liquid-liquid phase separation of a binary mixture in cylindrical pores}, volume={55}, ISSN={1063-651X 1095-3787}, url={http://dx.doi.org/10.1103/physreve.55.r1290}, DOI={10.1103/physreve.55.r1290}, abstractNote={We have performed molecular dynamics simulations of the liquid-liquid phase separation of a binary mixture confined in two different sizes of cylindrical pore. In these systems, the interactions between the two fluids and the pore wall are identical so that no wetting occurs and the fluid separates into a series of pluglike domains after a temperature quench. In the larger pore the fluid separation is characterized by bulklike growth exponents until the average domain size is comparable with the pore diameter, after which the growth slows dramatically. In the smaller pore domain sizes reach the pore diameter very quickly, after which the growth proceeds faster than in the large pore system. @S1063-651X~97!51302-X#}, number={2}, journal={Physical Review E}, publisher={American Physical Society (APS)}, author={Gelb, Lev D. and Gubbins, K. E.}, year={1997}, month={Feb}, pages={R1290–R1293} }
 @article{gelb_gubbins_1997, title={Liquid-liquid phase separation in cylindrical pores: Quench molecular dynamics and Monte Carlo simulations}, volume={56}, ISSN={1063-651X 1095-3787}, url={http://dx.doi.org/10.1103/physreve.56.3185}, DOI={10.1103/physreve.56.3185}, abstractNote={We have studied the liquid-liquid phase separation of a binary mixture confined in three different cylindrical pores by several simulation methods. The phase diagrams of the fluid mixture in the three pores were determined using histogram-biased semigrand Monte Carlo simulations, and the kinetics of phase separation of the confined liquid mixture were studied using quench molecular dynamics. In these systems, the interactions between the two fluids and the pore wall are identical so that no wetting occurs and the fluid separates into a series of pluglike domains after a temperature quench. We have determined that the growth of these domains is given by a power law for systems near to their critical temperature, while for deeper quenches it proceeds by a power law at short times which crosses over to a slower growth when the plug-shaped domains are large enough to completely block the pore. Domains in these systems are shown to grow by a condensation mechanism. Using a simple thermodynamic model we analyze the $P(X)$ probability distributions from our Monte Carlo simulations, and estimate the equilibrium domain lengths in two pores over a range of temperature. These lengths are larger than those reached in our molecular dynamics simulations. In order to assess these estimations, we have performed very long canonical Monte Carlo simulations to directly determine the equilibrium domain lengths in a few of these pores.}, number={3}, journal={Physical Review E}, publisher={American Physical Society (APS)}, author={Gelb, Lev and Gubbins, K.}, year={1997}, month={Sep}, pages={3185–3196} }
 @article{sliwinska-bartkowiak_sowers_gubbins_1997, title={Liquid−Liquid Phase Equilibria in Porous Materials†}, volume={13}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la960004a}, DOI={10.1021/la960004a}, abstractNote={Theoretical and experimental results are presented for the effect of confinement on liquid−liquid phase equilibria for binary mixtures. Density functional theory calculations for a symmetric Lennard-Jones mixture in pores show the following qualitative features:  a reduction in the critical mixing temperature, and a shift in the coexistence curve toward the component 1-rich side of the phase diagram when molecules of component 1 are more strongly attracted to the walls. These effects become more pronounced for smaller pores. Experimental results are presented for nitrobenzene/n-hexane mixtures in a controlled pore glass having pores of mean width 100 nm. Results for the liquid−liquid coexistence in the pores are obtained using nonlinear dielectric effect (NDE) and light transmission measurements. The effect of confinement is to produce a lowering of the critical mixing temperature by 0.05 ± 0.02 K and a shift in the critical mixing composition toward the nitrobenzene-rich side of the diagram by 0.04 ± 0.0...}, number={5}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Sliwinska-Bartkowiak, M. and Sowers, S. L. and Gubbins, K. E.}, year={1997}, month={Mar}, pages={1182–1188} }
 @article{bandosz_blas_gubbins_mccallum_mcgrother_sowers_vega_1997, title={Molecular Modeling of Selective Adsorption from Mixtures}, volume={497}, ISSN={1946-4274}, url={http://dx.doi.org/10.1557/proc-497-231}, DOI={10.1557/proc-497-231}, abstractNote={ABSTRACTMolecular simulation methods provide a means for carrying out systematic studies of the factors affecting adsorption phenomena. For selective adsorption, the selectivity is strongly affected by the interaction energy with the pore walls, molecular size and shape, site specific interactions, entropie effects, differences in diffusion rates, and networking effects. Two recent studies of site specific selectivity will be described. The first is an investigation of the effect of oxygenated surface sites on the adsorption of water vapor on activated carbons. Hydrogen-bonding sites are modeled using off-center square well interactions for both water and wall sites; wall sites are placed at the edges of the graphite micro-crystals. New experimental results for water adsorption at low pressures on carefully characterized activated carbons are reported, and are found to be in good agreement with the simulations. In the second application, we consider the separation of alkene/alkane mixtures using aluminas whose surfaces have been doped with metal ions, π-complexation between these metal ions and the alkenes can produce a highly selective separation. The simulations are found to be in good agreement with the available experimental data, and have been used to predict separations for other conditions not yet studied in the laboratory.}, journal={MRS Proceedings}, publisher={Cambridge University Press (CUP)}, author={Bandosz, T. J. and Blas, F. J. and Gubbins, K. E. and McCallum, C. L. and McGrother, S. C. and Sowers, S. L. and Vega, L. F.}, year={1997}, month={Jan} }
 @article{kiyohara_gubbins_panagiotopoulos_1997, title={Phase coexistence properties of polarizable Stockmayer fluids}, volume={106}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.473082}, DOI={10.1063/1.473082}, abstractNote={We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles |m0*|= 1.0 and 2.0 and reduced polarizabilities α*= 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim’s renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10% for the higher dipole moment we studied.}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kiyohara, Kenji and Gubbins, Keith E. and Panagiotopoulos, Athanassios Z.}, year={1997}, month={Feb}, pages={3338–3347} }
 @article{sliwinska-bartkowiak_sikorski_sowers_gelb_gubbins_1997, title={Phase separations for mixtures in well-characterized porous materials: Liquid–liquid transitions}, volume={136}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/s0378-3812(97)00108-8}, DOI={10.1016/s0378-3812(97)00108-8}, abstractNote={We report experimental, theoretical and molecular simulation results for the effects of confinement in a well-characterized pore on liquid–liquid separation in mixtures. The experimental measurements are for nitrobenzene/n-hexane mixtures in controlled pore glasses having diameters of 100 and 150 nm. The coexistence curves are determined by light transmission measurements, and by measurements of the nonlinear dielectric effect (NDE). Confinement is found to depress the critical mixing temperature, and the critical mixing composition is shifted towards the hexane-rich side, the effect being larger for the smaller pore. NDE measurements along the (pore) critical composition line show finite size effects due to the limitation placed on the growth of the correlation length. The theoretical and simulation results confirm these qualitative trends. Density functional theory results are presented for both symmetrical and unsymmetrical Lennard–Jones (LJ) mixtures which exhibit liquid–liquid separation in slit carbon pores. The simulation results, which are obtained using a histogram-weighting method in the Semi-Grand Ensemble, provide results for symmetrical LJ mixtures in cylindrical pores.}, number={1-2}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Sliwinska-Bartkowiak, M and Sikorski, R and Sowers, S.L and Gelb, L.D and Gubbins, K.E}, year={1997}, month={Nov}, pages={93–109} }
 @article{suzuki_kaneko_gubbins_1997, title={Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation}, volume={13}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la9620667}, DOI={10.1021/la9620667}, abstractNote={The effect of the pore width on the adsorption isotherm and radial distribution of CCl4 in a graphitic slit micropore was examined by Grand Canonical Monte Carlo simulation over the pore width rang...}, number={9}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Suzuki, T. and Kaneko, K. and Gubbins, K. E.}, year={1997}, month={Apr}, pages={2545–2549} }
 @article{radhakrishnan_gubbins_1997, title={Quasi-One-Dimensional Phase Transitions in Nanopores: Pore-Pore Correlation Effects}, volume={79}, ISSN={0031-9007 1079-7114}, url={http://dx.doi.org/10.1103/physrevlett.79.2847}, DOI={10.1103/physrevlett.79.2847}, abstractNote={For adsorbates confined within a single, sufficiently narrow cylindrical pore, no phase transitions occur because the system is too close to the one-dimensional limit. We study the influence of intermolecular correlations between adsorbed molecules in neighboring cylindrical pores, using molecular simulation. For a simple model of methane in the molecular sieve $\mathrm{ALPO}{}_{4}\ensuremath{-}5$, we find that a phase transition between two fluid states (``gas'' and ``liquid'') occurs below a critical temperature that is depressed relative to the bulk value.}, number={15}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Radhakrishnan, Ravi and Gubbins, Keith E.}, year={1997}, month={Oct}, pages={2847–2850} }
 @article{pozhar_gubbins_1997, title={Quasihydrodynamics of nanofluid mixtures}, volume={56}, ISSN={1063-651X 1095-3787}, url={http://dx.doi.org/10.1103/physreve.56.5367}, DOI={10.1103/physreve.56.5367}, abstractNote={The functional perturbation theory method developed earlier [L. A. Pozhar and K. E. Gubbins, J. Chem. Phys. 94, 1367 (1991)] and used for derivation of the transport theory of pure dense, strongly inhomogeneous fluids [L. A. Pozhar and K. E. Gubbins, J. Chem. Phys. 99, 8970 (1993)] is exploited to develop the transport theory for mixtures of dense, strongly inhomogeneous fluids. The generalized Enskog-like kinetic equations have been solved using the 13-moment approximation method to obtain linearized quasihydrodynamic equations of first order in gradients of continuum variables and to derive explicit, tractable expressions for the transport coefficients of such mixtures. The derived transport coefficients are expressed in terms of equilibrium structure factors (the number density and the pair and direct correlation functions) of the corresponding inhomogeneous fluid mixtures. Diffusion in such mixtures is considered in detail for several particular cases.}, number={5}, journal={Physical Review E}, publisher={American Physical Society (APS)}, author={Pozhar, Liudmila A. and Gubbins, Keith E.}, year={1997}, month={Nov}, pages={5367–5396} }
 @inbook{maddox_quirke_gubbins_1997, place={London}, title={Simulation Studies of Pore Blocking Phenomena in Model Porous Networks}, ISSN={0260-6291}, booktitle={Characterization of Porous Solids IV}, publisher={Royal Society of Chemistry}, author={Maddox, M.W. and Quirke, N. and Gubbins, K.E.}, editor={McEnaney, B. and Mays, T.J. and Rouqeurol, J. and Rodriguez-Reinoso, F. and Sing, K.S.W. and Unger, K.K.Editors}, year={1997}, pages={65–72} }
 @article{gelb_gubbins_1997, title={Studies of binary liquid mixtures in cylindrical pores: phase separation, wetting and finite-size effects from Monte Carlo simulations}, volume={244}, ISSN={0378-4371}, url={http://dx.doi.org/10.1016/s0378-4371(97)00221-5}, DOI={10.1016/s0378-4371(97)00221-5}, abstractNote={We have used Monte Carlo simulations in the semi-grand ensemble to study the wetting behavior and phase separation of a simple binary liquid mixture confined in a cylindrical pore. Using “multicanonical” simulations and histogram-reweighting methods we can determine the coexistence of complete-wetting and partial-wetting systems in the (T,X) plane. We present results for several different pore systems, with varying degrees of selectivity for one component of the mixture. We discuss the dependence of the phase diagram and probability distribution function of the mole fraction on pore length, and consider the behavior of these systems in the limit of long pores.}, number={1-4}, journal={Physica A: Statistical Mechanics and its Applications}, publisher={Elsevier BV}, author={Gelb, Lev D. and Gubbins, K.E.}, year={1997}, month={Oct}, pages={112–123} }
 @article{kitao_mikami_tanabe_ono_gubbins_1997, title={Theoretical Studies on the Hydrophilicity of Aluminophosphate}, volume={1}, journal={Recent Research Developments in Physical Chemistry}, publisher={Transworld Research Publisher}, author={Kitao, O. and Mikami, M. and Tanabe, K. and Ono, S. and Gubbins, K.E.}, year={1997}, pages={281–287} }
 @inbook{gubbins_1997, title={Theory and Simulation of Adsorption in Micropores}, ISBN={9789401063920 9789401156721}, url={http://dx.doi.org/10.1007/978-94-011-5672-1_5}, DOI={10.1007/978-94-011-5672-1_5}, booktitle={Physical Adsorption: Experiment, Theory and Applications}, publisher={Springer Netherlands}, author={Gubbins, Keith E.}, year={1997}, pages={65–103} }
 @inbook{vega_müller_rull_gubbins_1996, title={Adsorption Isotherms of Associating Fluids in Slit-Like Pores. A Monte Carlo Simulation Study}, ISBN={9781461285946 9781461313755}, ISSN={0893-3405}, url={http://dx.doi.org/10.1007/978-1-4613-1375-5_124}, DOI={10.1007/978-1-4613-1375-5_124}, abstractNote={We report a molecular simulation (Grand Canonical and Gibbs Ensemble Monte Carlo) study of the influence of associating wall sites on adsorption. The fluids considered are modeled on water and self-associating chain molecules, and the adsorbent is a carbon with slit pores, with varying density and arrangement of the active surface sites. The adsorption is much enhanced by the presence of the surface sites, and is sensitive to both the density and geometric arrangement of the sites on the surface.}, booktitle={The Kluwer International Series in Engineering and Computer Science}, publisher={Springer US}, author={Vega, Lourdes F. and Müller, Erich A. and Rull, Luis F. and Gubbins, Keith E.}, year={1996}, pages={993–1000} }
 @article{müller_rull_vega_gubbins_1996, title={Adsorption of Water on Activated Carbons:  A Molecular Simulation Study}, volume={100}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/jp952233w}, DOI={10.1021/jp952233w}, abstractNote={We report a molecular simulation study for a model of water adsorption on nonporous and porous activated carbons. The grand canonical Monte Carlo method is used, and the temperature is fixed at 300 K. Water molecules are modeled as a Lennard-Jones sphere with four square-well sites to account for the hydrogen bonding. The carbon surfaces consist of planar graphite sheets, with active chemical sites on the surface modeled as square-well sites. The effect of the density and geometric arrangement of the active sites on the surface is studied. Both macroscopic properties (particularly adsorption isotherms) and molecular configurations are obtained. The adsorption mechanism for water on such surfaces is markedly different from that of simple nonassociating molecules such as hydrocarbons or nitrogen. In contrast to the usual buildup of adsorbed layers on the surface, water adsorption is characterized by the formation of peculiar three-dimensional water clusters and networks, whose formation relies on a cooperat...}, number={4}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Müller, Erich A. and Rull, Luis F. and Vega, Lourdes F. and Gubbins, Keith E.}, year={1996}, month={Jan}, pages={1189–1196} }
 @article{vega_müller_rull_gubbins_1996, title={Effect of Surface Active Sites on Adsorption of Associating Chain Molecules in Pores: a Monte Carlo Study}, volume={2}, ISSN={0929-5607 1572-8757}, url={http://dx.doi.org/10.1007/bf00127099}, DOI={10.1007/bf00127099}, number={1}, journal={Adsorption}, publisher={Springer Nature}, author={Vega, Lourdes F. and Müller, Erich A. and Rull, Luis F. and Gubbins, Keith E.}, year={1996}, pages={59–68} }
 @article{suzuki_kaneko_setoyama_maddox_gubbins_1996, title={Grand canonical Monte Carlo simulation for nitrogen adsorption in graphitic slit micropores: effect of interlayer distance}, volume={34}, ISSN={0008-6223}, url={http://dx.doi.org/10.1016/0008-6223(96)00049-8}, DOI={10.1016/0008-6223(96)00049-8}, abstractNote={Adsorption isotherms of N2 by slit-shaped graphitic micropores at 77 K were simulated using grand canonical Monte Carlo (GCMC) simulation and compared the simulated isotherms with experimental adsorption isotherms of N2 on pitch-based activated carbon fibers. The pore was modeled as the slit space between parallel smooth graphite surfaces. The concept of the effective pore width which can be determined experimentally was used for the simulation. The effect of the layer distance (d002) of the graphitic structure on the simulated N2 adsorption isotherm was examined. The observed d002 of activated carbon fiber (ACF) well simulated the experimental result.}, number={7}, journal={Carbon}, publisher={Elsevier BV}, author={Suzuki, T. and Kaneko, K. and Setoyama, N. and Maddox, M. and Gubbins, K.}, year={1996}, pages={909–912} }
 @book{gubbins_quirke_1996, place={London}, title={Molecular Simulation and Industrial Applications: Methods, Applications and Prospects}, publisher={Gordon & Breach}, year={1996} }
 @article{gubbins_1996, title={Molecular Simulation of Fluid Phase Equilibria and Adsorption}, volume={51}, ISSN={0020-2274}, url={http://dx.doi.org/10.2516/ogst:1996005}, DOI={10.2516/ogst:1996005}, number={1}, journal={Revue de l'Institut Français du Pétrole}, publisher={EDP Sciences}, author={Gubbins, K. E.}, year={1996}, month={Jan}, pages={59–72} }
 @inbook{maddox_gubbins_1996, title={Molecular Simulation of Pure Fluid and Binary Mixture Adsorption in Buckytubes and MCM-41}, ISBN={9781461285946 9781461313755}, ISSN={0893-3405}, url={http://dx.doi.org/10.1007/978-1-4613-1375-5_70}, DOI={10.1007/978-1-4613-1375-5_70}, abstractNote={Grand canonical Monte Carlo (GCMC) molecular simulation is used to study the adsorption of argon in model buckytubes and an equimolar argon/nitrogen mixture in a model MCM-41 pore. The critical buckytube pore diameter above which argon exhibits first-order condensation at 77 K is determined to be between 1.5 nm and 2.0 nm. At pressures below 0.0002 atm, nitrogen is selectively adsorbed into a 1.9 nm diameter MCM-41 pore at 77 K. At higher pressures an interesting reversal of selectivity is demonstrated and argon is preferentially adsorbed.}, booktitle={The Kluwer International Series in Engineering and Computer Science}, publisher={Springer US}, author={Maddox, M. W. and Gubbins, K. E.}, year={1996}, pages={563–570} }
 @inbook{gubbins_quirke_1996, place={Amsterdam}, title={Molecular Simulations and Industrial Applications}, booktitle={Molecular Simulation and Industrial Applications: Methods, Examples and Prospects}, publisher={Gordon & Breach Science Publisher}, author={Gubbins, K.E. and Quirke, N.}, year={1996}, pages={1–69} }
 @article{gubbins_sliwinska-bartkowiak_suh_1996, title={Molecular Simulations of Phase Transitions in Pores}, volume={17}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927029608024116}, DOI={10.1080/08927029608024116}, abstractNote={Abstract Methods for simulating phase transitions in narrow pores are reviewed, and the advantages and disadvantages of different techniques are discussed. Examples are given of applications to vapor-liquid, liquid-liquid, melting and freezing, solid-solid and layering transitions. While there has been a considerable body of simulation work on vapor-liquid, wetting and layering transitions for simple fluids and pore geometries, much remains to be done on more complex geometries and network effects, on heterogeneous surfaces, and on liquid-liquid, melting and solid-solid transitions in pores.}, number={4-6}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Gubbins, Keith E. and Sliwinska-Bartkowiak, Malgorzata and Suh, Soong-Hyuck}, year={1996}, month={Aug}, pages={333–367} }
 @article{button_gubbins_tanaka_nakanishi_1996, title={Molecular dynamics simulation of hydrogen bonding in monoethanolamine}, volume={116}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(95)02902-8}, DOI={10.1016/0378-3812(95)02902-8}, abstractNote={We present the results of NVT molecular dynamics simulation for pure liquid monoethanolamine for several temperatures and densities corresponding to states of vapour-liquid equilibrium. We analyze radial distribution functions for information about hydrogen bonding.}, number={1-2}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Button, J.K. and Gubbins, K.E. and Tanaka, H. and Nakanishi, K.}, year={1996}, month={Mar}, pages={320–325} }
 @article{maddox_sowers_gubbins_1996, title={Molecular simulation of binary mixture adsorption in buckytubes and MCM-41}, volume={2}, ISSN={0929-5607 1572-8757}, url={http://dx.doi.org/10.1007/bf00127095}, DOI={10.1007/bf00127095}, number={1}, journal={Adsorption}, publisher={Springer Nature}, author={Maddox, M. W. and Sowers, S. L. and Gubbins, K. E.}, year={1996}, pages={23–32} }
 @inproceedings{rinaldi_estevez_nicholson_maddox_gubbins_1996, place={New York}, title={Monte Carlo Simulations of Adsorption of Nitrogen/Methane Mixtures in Zeolites}, booktitle={Proceedings of the Fifth World Congress of Chemical Engineering}, publisher={American Institute of Chemical Engineers}, author={Rinaldi, C.M. and Estevez, L.A. and Nicholson, D. and Maddox, M. and Gubbins, K.E.}, year={1996} }
 @article{kraska_gubbins_1996, title={Phase Equilibria Calculations with a Modified SAFT Equation of State. 1. Pure Alkanes, Alkanols, and Water}, volume={35}, ISSN={0888-5885 1520-5045}, url={http://dx.doi.org/10.1021/ie9602320}, DOI={10.1021/ie9602320}, abstractNote={The phase equilibria of the n-alkanes and the 1-alkanols have been calculated with the Lennard-Jones−SAFT (statistical association fluid theory) equation of state of Muller and Gubbins. This equation includes contributions from a dipole−dipole term, a modified association term, a chain term, and a Lennard-Jones term to account for monomer dispersion and overlap interactions. The influence of electrostatic forces due to the dipole moment has been investigated, and a simple treatment of the polarizability has been tested. It is shown by comparison with some sample calculations based on the renormalized perturbation theory that this approach is reasonable. The calculated phase equilibria are in good agreement with experimental data. The deviation between calculated and experimental data is significantly lower than for the original SAFT equation of state and a recently published chemical theory.}, number={12}, journal={Industrial & Engineering Chemistry Research}, publisher={American Chemical Society (ACS)}, author={Kraska, Thomas and Gubbins, Keith E.}, year={1996}, month={Jan}, pages={4727–4737} }
 @article{kraska_gubbins_1996, title={Phase Equilibria Calculations with a Modified SAFT Equation of State. 2. Binary Mixtures of n-Alkanes, 1-Alkanols, and Water}, volume={35}, ISSN={0888-5885 1520-5045}, url={http://dx.doi.org/10.1021/ie960233s}, DOI={10.1021/ie960233s}, abstractNote={The Lennard-Jones−statistical association fluid theory (LJ−SAFT) is applied to binary mixtures containing one self-associating and one nonassociating substance. The binary systems studied here are n-alkane/n-alkane, 1-alkanol/n-alkane, and water/n-alkane mixtures. For cases where the dipole−dipole term is needed, the influence of induction is also investigated. The results with LJ−SAFT exhibit better agreement with experimental data than SAFT. This improvement is due to the exchange of the hard-sphere reference system by the LJ reference system.}, number={12}, journal={Industrial & Engineering Chemistry Research}, publisher={American Chemical Society (ACS)}, author={Kraska, Thomas and Gubbins, Keith E.}, year={1996}, month={Jan}, pages={4738–4746} }
 @inbook{sowers_gubbins_1996, title={Removal of Trace Pollutants by Adsorption: Density Functional Theory and Monte Carlo Simulation}, ISBN={9781461285946 9781461313755}, ISSN={0893-3405}, url={http://dx.doi.org/10.1007/978-1-4613-1375-5_107}, DOI={10.1007/978-1-4613-1375-5_107}, abstractNote={We report calculations, based on density functional theory and molecular simulations, for a simple model of the selective adsorption in carbon pores for three trace contaminants, modeled as CCl4, CF4 and SO2, from nitrogen streams at 300K. The influence of gas pressure, pore width and concentration is studied. In each case there is an optimal pore width and pressure for which the selectivity is greatly enhanced. The pore size distribution of real sorbents is found to significantly degrade the selectivity. The density functional theory is in very good agreement with the simulation results for these infinitely dilute mixtures.}, booktitle={The Kluwer International Series in Engineering and Computer Science}, publisher={Springer US}, author={Sowers, Susanne L. and Gubbins, Keith E.}, year={1996}, pages={855–863} }
 @article{nicholson_gubbins_1996, title={Separation of carbon dioxide–methane mixtures by adsorption: Effects of geometry and energetics on selectivity}, volume={104}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.471527}, DOI={10.1063/1.471527}, abstractNote={The adsorption of methane–carbon dioxide mixtures in micropores having either slit or cylindrical geometries, and different adsorption energies, has been studied using molecular simulation. The pore models were constructed from close packed layers of simple atoms whose Lennard-Jones interaction parameters could be varied. For realistic choices of the adsorbent parameters, adsorption selectivity outside the molecular sieving regime was found to vary over a range between about 4 and about 1/4, denoting a preference for either CO2 or for methane, depending on geometry and choice of parameters. The variations in selectivity are interpreted in terms of a balance between energetic factors, including adsorbate–adsorbent interactions and cooperative adsorbate interactions, and entropic factors associated with the constraints on rotational freedom of the CO2 molecule imposed mainly by the geometry of the pore spaces.}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nicholson, David and Gubbins, Keith E.}, year={1996}, month={May}, pages={8126–8134} }
 @inbook{maddox_lastoskie_quirke_gubbins_1996, title={Simulation Studies of Pore Blocking Hysteresis in Model Porous Carbon Networks}, ISBN={9781461285946 9781461313755}, ISSN={0893-3405}, url={http://dx.doi.org/10.1007/978-1-4613-1375-5_71}, DOI={10.1007/978-1-4613-1375-5_71}, abstractNote={Grand canonical Monte Carlo (GCMC) and grand canonical molecular dynamics (GCMD) simulations are used to study the adsorption and desorption of spherical Lennard-Jones nitrogen in model porous carbon networks at 77 K. IUP AC type IV isotherms are produced with hysteresis loops of subclass H4. This type of hysteresis loop is shown to be the result of pore blocking effects. Capillary evaporation from a large pore connected to the bulk reservoir by much narrower, fluid filled pores is shown to arise from spinodal decomposition of the condensed fluid in the larger pore.}, booktitle={The Kluwer International Series in Engineering and Computer Science}, publisher={Springer US}, author={Maddox, M. W. and Lastoskie, C. M. and Quirke, N. and Gubbins, K. E.}, year={1996}, pages={571–578} }
 @article{kitao_gubbins_1996, title={Theoretical Studies on VPI-5. 2. Energy Decomposition Analysis of the Hydrophilicity}, volume={100}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/jp952344v}, DOI={10.1021/jp952344v}, abstractNote={The hydrophilic property of VPI-5 was investigated using cluster models by an ab initio MO method. The four cluster models of Al(OH){sub 4} studied differ from each other in the original locations of the aluminium atom and in whether they are for the hydrate or the dehydrate. Only one model, which has an aluminum site at the center of the fused 4-membered rings in the hydrated VPI-5, can adsorb a water molecule with an attractive interaction energy of over 25 kcal/mol. The other models show only repulsive interaction energies. The origin of the hydrophilic was investigated by an energy decomposition analysis. The analysis concluded that (1) for three of the four kinds of Al sites, oxygen atoms around the Al atom prevent any water molecule from coming to the Al site by a large exchange interaction, and (2) for one kind of the Al site, electrostatic and charge transfer terms between the oxygen atom of the water molecule and the Al atom are stronger than the exchange interaction mentioned above. Consequently, the Al site works well as a Lewis acid site. 20 refs., 11 figs., 10 tabs.}, number={30}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Kitao, Osamu and Gubbins, Keith E.}, year={1996}, month={Jan}, pages={12424–12430} }
 @article{kiyohara_spyriouni_gubbins_panagiotopoulos_1996, title={Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids}, volume={89}, ISSN={0026-8976}, url={http://dx.doi.org/10.1080/00268979609482517}, DOI={10.1080/00268979609482517}, abstractNote={Valleau's thermodynamic scaling Monte Carlo conceptis combined with the Gibbs ensemble method for phase coexistence calculations, and phase co-existence properties of several Hamiltonians (potential models) at many temperatures are obtained in a single simulation. The theoretical formulation of the method is presented in detail. An application to the (n – 6) Lennard-Jones family of potentials is demonstrated. The combined method is found to be more efficient than the conventional Gibbs ensemble method when properties of related potential models at many thermodynamic states are of interest. Possible extensions of the combined methodology to mixtures, intermolecular potential model development, and multisegment systems that require configurational-bias sampling are discussed.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Kiyohara, Kenji and Spyriouni, Theodora and Gubbins, Keith and Panagiotopoulos, Athanassios}, year={1996}, month={Nov}, pages={965–974} }
 @misc{gubbins_1996, edition={third}, title={Thermodynamics}, publisher={American Institute of Chemical Engineers}, author={Gubbins, Keith}, year={1996} }
 @article{müller_vega_gubbins_rull_1995, title={Adsorption isotherms of associating chain molecules from Monte Carlo simulations}, volume={85}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979500100901}, DOI={10.1080/00268979500100901}, abstractNote={The inhomogeneous behaviour of associating chain fluids is studied by molecular simulation. The fluid molecules are modelled as a chain of four tangentially bonded Lennard-Jones spheres with an associating square-well site placed at an end sphere. Adsorption isotherms between a bulk phase and a system confined between two parallel structureless walls are obtained using the Gibbs ensemble Monte Carlo technique. Walls and molecules with and without associating sites, different pore widths and different solid-fluid interactions are considered. For surfaces without associating sites, the adsorption is seen to be governed by the solid-fluid interactions of the molecules rather than by the molecules ability or inability to self-associate. The number density of associating sites placed on the walls strongly influences the adsorption characteristics of these molecules.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Müller, Erich A. and Vega, Lourdes F. and Gubbins, Keith E. and Rull, Luis F.}, year={1995}, month={May}, pages={9–21} }
 @article{mueller_gubbins_1995, title={An Equation of State for Water from a Simplified Intermolecular Potential}, volume={34}, ISSN={0888-5885 1520-5045}, url={http://dx.doi.org/10.1021/ie00037a055}, DOI={10.1021/ie00037a055}, abstractNote={An equation of state for water is presented which accounts explicitly for repulsive, dispersive, multipolar, and association interactions. The thermodynamic properties are obtained from a simplified intermolecular potential by means of a perturbation theory, based on Wertheim's first-order theory for associating fluids, and make use of a Stockmayer (dipolar Lennard-Jones) reference fluid. The theory is tested rigorously by comparing to it to computer simulations. Theory and simulations are found to be in general good agreement. The parameters of the theory are fitted to the vapor-liquid coexistence conditions of water. Macroscopic properties, such as the phase diagram, the vapor pressure curve, and the energy of vaporization, and molecular properties, such as the fraction of monomeric species in the saturated liquid and bonding distributions, are reasonably well represented by the resulting equation of state. Some deficiencies of the model are pin pointed, and suggestions for the development of improved potential models and/or equations of state for water are made.}, number={10}, journal={Industrial & Engineering Chemistry Research}, publisher={American Chemical Society (ACS)}, author={Mueller, Erich A. and Gubbins, Keith E.}, year={1995}, month={Oct}, pages={3662–3673} }
 @article{vega_panagiotopoulos_gubbins_1995, title={Chemical Potentials and Adsorption Isotherms of Polymers Confined Between Parallel Plates}, volume={50}, journal={Chemical Engineering Science}, author={Vega, L.F. and Panagiotopoulos, A.Z. and Gubbins, K.E.}, year={1995}, pages={2505} }
 @article{müller_gubbins_tsangaris_de pablo_1995, title={Comment on the accuracy of Wertheim’s theory of associating fluids}, volume={103}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.470036}, DOI={10.1063/1.470036}, abstractNote={The results of recently developed Monte Carlo methods for simulation of strongly associating fluids show an apparent disagreement with Wertheim’s theory of associating fluids. In this comment we show that the disagreement observed arises largely from approximations used for the reference-fluid pair distribution function required by the theory.}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Müller, Erich A. and Gubbins, Keith E. and Tsangaris, Dimitrios M. and de Pablo, Juan J.}, year={1995}, month={Sep}, pages={3868–3869} }
 @article{cummings_frenkel_gubbins_nezbeda_smith_1995, title={Conference Reports}, volume={15}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927029508022329}, DOI={10.1080/08927029508022329}, abstractNote={Abstract This report gives a summary of the events of the Fourth Liblice Conference on the Statistical Mechanics of Liquids held in the Czech Republic in early June, 1994. It attracted many of the leading experts in the field, which intersects chemistry, physics, chemical engineering, and applied mathematics. The meeting was the fourth in a series which began in 1983, as a private initiative of Ivo Nezbeda and his colleagues from the Academy of Sciences in Prague, Czech Republic, and continued in 1987 and 1990. This meeting was chaired by I. Nezbeda and co-chaired by K. Gubbins (Cornell) and D. Henderson (Mexico City).}, number={1}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Cummings, P. and Frenkel, D. and Gubbins, K. E. and Nezbeda, I. and Smith, W. R.}, year={1995}, month={Jul}, pages={57–63} }
 @article{góźdź_gubbins_panagiotopoulos_1995, title={Liquid-liquid phase transitions in pores}, volume={84}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979500100581}, DOI={10.1080/00268979500100581}, abstractNote={The behaviour of symmetric binary Lennard-Jones mixtures in narrow slit-like pores has been studied. Gibbs ensemble Monte Carlo simulation techniques have been used to examine the influence of confinement on phase separation for pores of different size and for different kinds of wall-fluid interaction. The phase coexistence curves and density profiles have been calculated. The critical point is shifted towards higher densities when the external potential becomes stronger or the pore width becomes smaller. Thus, the effect of confinement is to reduce the region of immiscibility.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Góźdź, W.T. and Gubbins, K.E. and Panagiotopoulos, A.Z.}, year={1995}, month={Apr}, pages={825–834} }
 @article{percus_pozhar_gubbins_1995, title={Local thermodynamics of inhomogeneous fluids at equilibrium}, volume={51}, ISSN={1063-651X 1095-3787}, url={http://dx.doi.org/10.1103/physreve.51.261}, DOI={10.1103/physreve.51.261}, abstractNote={Extensive thermodynamic parameters of inhomogeneous fluids in thermal equilibrium are expressed as integrals of corresponding locally defined quantities. In particular, the distinction between the grand canonical potential and the integrated mechanical pressure is discussed in terms of scale invariance, and a similar analysis is made of the Helmholtz free energy.}, number={1}, journal={Physical Review E}, publisher={American Physical Society (APS)}, author={Percus, Jerome K. and Pozhar, Liudmila A. and Gubbins, Keith E.}, year={1995}, month={Jan}, pages={261–265} }
 @article{vega_müller_rull_gubbins_1995, title={Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach}, volume={15}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927029508024051}, DOI={10.1080/08927029508024051}, abstractNote={Abstract The behavior of mixtures of associating and non-associating chains confined in pores with activated surfaces is studied by means of molecular simulation. The fluid molecules are modeled as a chain of four tangent Lennard-Jones spheres. Some of the chains have an additional associating square-well site placed in an end sphere. The activated surfaces of the slit pore are modeled via an integrated Lennard-Jones (10-4-3) potential with specific association sites protruding from the surface. We present Gibbs ensemble Monte Carlo simulation results for the partitioning of mixtures of chains in the bulk and confined phases for this particular model. The chain-wall association governs the adsorption behavior of the system. The preferential adsorption of associating chains is seen to strongly depend on temperature and pore width. Selectivities obtained are in the range of those seen in experiments of alkane-alkanol mixtures.}, number={3}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Vega, L. F. and Müller, E. A. and Rull, L. F. and Gubbins, K. E.}, year={1995}, month={Sep}, pages={141–154} }
 @article{cracknell_gubbins_maddox_nicholson_1995, title={Modeling Fluid Behavior in Well-Characterized Porous Materials}, volume={28}, ISSN={0001-4842 1520-4898}, url={http://dx.doi.org/10.1021/ar00055a001}, DOI={10.1021/ar00055a001}, abstractNote={This is an invited review paper describing recent advances in molecular simulation and theory of fluids confined within well-characterized porous materials. Methods and intermolecular potential models are described. This is followed by showing results for several examples, including supercritical methane adsorption in carbons, adsorption and diffusion of argon in VPI-5, adsorption of argon in silicalite-1, nitrogen adsorption in MCM-41, and adsorption of argon and nitrogen in carbon nanotubes.}, number={7}, journal={Accounts of Chemical Research}, publisher={American Chemical Society (ACS)}, author={Cracknell, Roger F. and Gubbins, Keith E. and Maddox, Michael and Nicholson, David}, year={1995}, month={Jul}, pages={281–288} }
 @article{müller_vega_gubbins_1995, title={Molecular Simulation and Theory of Associating Chain Molecules}, volume={16}, ISSN={0195-928X 1572-9567}, url={http://dx.doi.org/10.1007/bf01438855}, DOI={10.1007/bf01438855}, number={3}, journal={International Journal of Thermophysics}, publisher={Springer Nature}, author={Müller, E. A. and Vega, L. F. and Gubbins, K. E.}, year={1995}, month={May}, pages={705–713} }
 @article{maddox_gubbins_1995, title={Molecular Simulation of Fluid Adsorption in Buckytubes}, volume={11}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la00010a059}, DOI={10.1021/la00010a059}, abstractNote={We report grand canonical Monte Carlo (GCMC) molecular simulation studies of simple fluid adsorption in buckytubes. Buckytubes are graphitic tubes with internal diameters of 1-5 nm and a regular pore structure. Adsorption isotherms and isosteric heats of adsorption are shown for argon and nitrogen in a microporous buckytube at 77 K, for argon and nitrogen in a mesoporous buckytube at 77 K, and for argon in a mesoporous buckytube at 55 K. The smaller buckytube shows type I adsorption behavior. Layering and hysteresis (type VI and IV adsorptions, respectively) are observed for the larger buckytube. A temperature of 77 K is shown to be below the critical temperature for capillary condensation and above the critical temperature for layering transitions for both nitrogen and argon adsorption. A temperature of 65 K is shown to be below the critical temperature for layering transitions for argon adsorption. Argon adsorption at 77 K in an open-ended mesoporous model buckytube is also presented. A comparison is made with argon adsorption at 77 K in a `semiinfinite` model buckytube of the same diameter. The open-ended model gives a narrower, more rounded hysteresis loop. 26 refs., 13 figs.}, number={10}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Maddox, M. W. and Gubbins, K. E.}, year={1995}, month={Oct}, pages={3988–3996} }
 @article{cracknell_nicholson_gubbins_1995, title={Molecular dynamics study of the self-diffusion of supercritical methane in slit-shaped graphitic micropores}, volume={91}, ISSN={0956-5000 1364-5455}, url={http://dx.doi.org/10.1039/ft9959101377}, DOI={10.1039/ft9959101377}, abstractNote={Equilibrium transport properties of methane in a carbonaceous slit-shaped pore have been investigated using an equilibrium NVT molecular dynamics simulation. Self-diffusion coefficients, as a function of pore density, were calculated from the Einstein relation for pores of width H/σ= 2.5 and 3.0 at the supercritical temperature kT/Iµ= 2.0, where Iµ and σ are the Lennard-Jones parameters for methane. The simulations used two different wall reflection conditions: specular reflection and diffuse reflection. A finite value of self-diffusivity at the low concentration limit was only found for the diffuse condition and differing diffusivity values for the two conditions were observed at all concentrations. Adsorption isotherms for the two pore sizes were simulated using the grand canonical Monte Carlo technique. A value for the transport diffusivity was calculated using the Darken relation. It was found that while self-diffusion decreases with concentration, the dependence of transport diffusivity on concentration differs with pore size. Velocity auto-correlation functions and their Fourier transforms were computed for pore widths H/σ= 2.0, 2.5 and 3.0 at low adsorbate loading. These are interpreted in terms of the shape of the adsorbate–wall potential-energy profile.}, number={9}, journal={Journal of the Chemical Society, Faraday Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Cracknell, Roger F. and Nicholson, David and Gubbins, Keith E.}, year={1995}, pages={1377} }
 @article{maddox_ulberg_gubbins_1995, title={Molecular simulation of simple fluids and water in porous carbons}, volume={104}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(94)02645-h}, DOI={10.1016/0378-3812(94)02645-h}, abstractNote={We report Grand Canonical Monte Carlo (GCMC) molecular simulation studies of argon, nitrogen and water in model porous carbons. Adsorption in "buckytubes" is studied for argon and nitrogen. We calculate adsorption isotherms, density profiles, phase transitions and heats of adsorption for model tubes of 1.05 and 4.8 nm diameter at 77 and 60 K. The smaller buckytube is too small to exhibit phase transitions. For the larger tube we observe layering transitions, capillary condensation and hysteresis for both argon and nitrogen. Fluid molecules are modelled as Lennard-Jones spheres, and an averaged fluid-wall potential, dependent only on the distance of the adsorbed molecule from the centre of the tube, is used. Results are reported for water in model graphitic and activated carbons with slit pores. Water is modelled using the TIP4P potential, and COOH groups are used as the active sites, the water-COOH interaction being the OPLS potential. The structure of the carbon walls is taken into account. We study the effect of varying the density and arrangement of active groups on the surface. For these carbons the adsorption is generally greater than for graphitic carbons, and is strongly dependent on the arrangement of the active groups on the surface.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Maddox, M. and Ulberg, D. and Gubbins, K.E.}, year={1995}, month={Mar}, pages={145–158} }
 @article{suh_kim_ha_kim_heo_gubbins_1995, title={Monte Carlo Studies of Argon Adsorbed in 5A Zeolite Cavities}, volume={16}, journal={Bulletin of the Korean Chemical Society}, author={Suh, S.-H. and Kim, W.-C. and Ha, K.-R. and Kim, S.-C. and Heo, N.-H. and Gubbins, K.E.}, year={1995}, pages={725–729} }
 @article{sowers_gubbins_1995, title={Optimizing Removal of Trace Components from Nitrogen/X Mixtures Using Adsorption: Theory and Simulation}, volume={11}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la00012a029}, DOI={10.1021/la00012a029}, abstractNote={We report calculations, based on density functional theory and on molecular simulations, for a simple model of the selective adsorption in slit carbon pores for three trace contaminants, carbon tetrachloride, carbon tetrafluoride, and sulfur dioxide, from nitrogen streams at 300 K. The influence of gas pressure, pore width, and concentration has been studied. In each case there is an optimal pore width for which the selectivity is greatly enhanced. Also, there is usually an optimal pressure that gives a maximum selectivity. This effect is less pronounced than that for pore width ; the maximum occurs when the adsorbed monolayer is nearly complete. We show that, except at higher pressures, the nitrogen carrier molecules do not compete effectively with the trace component for adsorption. The bulk mole fraction that yields the infinite dilution limit in the pore is found to be simply related to the selectivity. The results obtained are for materials with monodisperse pores. To estimate the effect of pore size distribution (PSD) on selectivity, we make a comparison with a microporous carbon, AC610, for which the PSD is known. The PSD is found to significantly degrade the selectivity, as expected. The density functional theory is in very good agreement with the simulation results for these infinitely dilute mixtures.}, number={12}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Sowers, Susanne L. and Gubbins, Keith E.}, year={1995}, month={Dec}, pages={4758–4764} }
 @article{koh_nooney_maddox_gubbins_1995, title={Spectroscopic and Simulation Studies of Adsorption and Removal of Hydrocarbons Using Novel Materials}, volume={34}, ISSN={0888-5885 1520-5045}, url={http://dx.doi.org/10.1021/ie00039a004}, DOI={10.1021/ie00039a004}, abstractNote={We report adsorption and spectroscopic measurements for mixtures involving low molecular weight hydrocarbons (methane, propane, isobutane) and carbon dioxide and also for pure methane ; where possible, comparisons with molecular simulation are made. AlPO 4 -5 and VPI-5 were found to selectively adsorb isobutane in isobutane/CO 2 gas mixtures and propane in propane/methane gas mixtures, while little or no selectivity was observed for isobutane in isobutane/propane on AlPO 4 -5. In-situ diffuse reflectance infrared spectroscopy has been used to study the adsorbate-adsorbent and adsorbate-adsorbate interactions of trace gases on VPI-5. This provided an insight into the extents of adsorption and strengths of the intermolecular adsorbate-adsorbent interactions.}, number={12}, journal={Industrial & Engineering Chemistry Research}, publisher={American Chemical Society (ACS)}, author={Koh, Carolyn A. and Nooney, Robert I. and Maddox, Michael and Gubbins, Keith E.}, year={1995}, month={Dec}, pages={4170–4173} }
 @article{jiang_gubbins_1995, title={Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films}, volume={86}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979500102221}, DOI={10.1080/00268979500102221}, abstractNote={The Gibbs ensemble Monte Carlo simulation technique has been applied to study vapour-liquid equilibrium for two-dimensional (2D) fluids of Lennard-Jones (LJ) molecules. Both unperturbed 2D films and films on a model graphite substrate are investigated; in the latter case the fluid parameters are chosen to model methane. Large systems are used, up to 8000 molecules in the case of the unperturbed 2D films. Finite-size effects are accounted for in the region near the critical point, and the critical temperatures and densities are estimated for both systems. For the unperturbed 2D LJ films we find the reduced critical temperature and density to be T*c = 0·498 ± 0·002, and ρ*c = 0·360 ± 0·005. The corresponding values for the monolayer film on graphite are T*c = 0·500 ± 0·002, and ρ*c = 0·368 ± 0·005. The influence of the graphite substrate on the coexistence curve is found to be small, as expected. Comparisons of the simulated coexistence curve with experimental data for methane on graphite show good agreemen...}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Jiang, Shaoyi and Gubbins, Keith E.}, year={1995}, month={Nov}, pages={599–612} }
 @article{ulberg_gubbins_1995, title={Water adsorption in microporous graphitic carbons}, volume={84}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979500100801}, DOI={10.1080/00268979500100801}, abstractNote={We report grand canonical Monte Carlo simulations at 298 K for a model of water in graphitic carbon pores of slit shape, for a range of pore widths from 5 to 27 A. Large systems (typically 500–1000 water molecules and 2016 carbon atoms) and long runs (30–50 million configurations) were used, and the structure of the carbon wall was included. Results for water are compared with those for methane in the same pores and with the same reduced temperature. For water the adsorption isotherms are of type V, in agreement with laboratory experiments. For the larger pores, the water film consists of an adsorbed layer near the wall, in which H-bonding is considerably weaker than for bulk liquid water, and an interlayer in the interior of the pore that retains a strong H-bonded structure. The solvation force is positive (hydrophobic) in this interlayer, and shows almost no oscillatory character. The water molecules in the contact layer prefer an orientation with their plane parallel to the wall; this orientational pre...}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Ulberg, Dima E. and Gubbins, Keith E.}, year={1995}, month={Apr}, pages={1139–1153} }
 @inbook{gubbins_1994, place={New York}, title={Application of Molecular Theory to Phase Equilibrium Predictions}, booktitle={Models for Thermodynamic and Phase Equilibrium Calculations}, publisher={Marcel Dekker}, author={Gubbins, K.E.}, editor={Sandler, S.I.Editor}, year={1994}, pages={507–600} }
 @inproceedings{gubbins_1994, title={Behavior of Fluids in Micropores}, booktitle={Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics}, publisher={World Scientific}, author={Gubbins, K.E.}, editor={Velarde, M.G. and Christov, C.I.Editors}, year={1994}, pages={124–134} }
 @article{vega_panagiotopoulos_gubbins_1994, title={Chemical potentials and adsorption isotherms of polymers confined between parallel plates}, volume={49}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(94)e0110-c}, DOI={10.1016/0009-2509(94)e0110-c}, abstractNote={Abstract We present the results of Monte Carlo simulations of chains confined in a very narrow slit, in the limit of strongly attractive walls. Simulations are performed in the canonical ensemble, and the chain increment method of Kumar ( Phys. Rev. Lett. , 66 , 2935, 1991) is applied to obtain the chemical potentials of the polymers in the pore and the bulk. Results are summarized in three groups: conformation of chains inside the pore, chemical potentials of confined polymers and adsorption isotherms. Due to the proximity between the walls and the strong attraction they exert on the polymers, a strong bridging effect is observed. The incremental chemical potential of a chain in the pore becomes independent of chain length for long chains, as seen previously for chains in the bulk. The influence of the pore width on the adsorption behavior is also discussed.}, number={17}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Vega, Lourdes F. and Panagiotopoulos, Athanassios Z. and Gubbins, Keith E.}, year={1994}, month={Sep}, pages={2921–2929} }
 @article{johnson_mueller_gubbins_1994, title={Equation of State for Lennard-Jones Chains}, volume={98}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100076a028}, DOI={10.1021/j100076a028}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEquation of State for Lennard-Jones ChainsJ. Karl Johnson, Erich A. Mueller, and Keith E. GubbinsCite this: J. Phys. Chem. 1994, 98, 25, 6413–6419Publication Date (Print):June 1, 1994Publication History Published online1 May 2002Published inissue 1 June 1994https://pubs.acs.org/doi/10.1021/j100076a028https://doi.org/10.1021/j100076a028research-articleACS PublicationsRequest reuse permissionsArticle Views1440Altmetric-Citations229LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={25}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Johnson, J. Karl and Mueller, Erich A. and Gubbins, Keith E.}, year={1994}, month={Jun}, pages={6413–6419} }
 @inbook{koh_zollweg_gubbins_1994, title={FT-infrared spectroscopic and molecular simulation studies of adsorption of simple gases, methanol and water on aluminophosphates}, ISBN={9780444814913}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)63065-7}, DOI={10.1016/s0167-2991(08)63065-7}, abstractNote={We report an in-situ spectroscopic study of the chemical nature of the adsorbed species present in porous solids, such as aluminophosphates, during adsorption of simple gases, methanol, and water. Diffuse reflectance FTIR spectroscopy was used to distinguish between chemisorbed and physisorbed surface OH groups and identify their connection with surface protionic properties. Information on the extents of hydrogen-bonding, e.g. fraction of non-hydrogen-bonded and hydrogen-bonded species, and the adsorbate-adsorbate and adsorbate-adsorbent interactions were obtained, together with details on the structures of the various hydrogen-bonded species present. Experimental data obtained from adsorption measurements on VPI-5 were in qualitative agreement with results obtained from Grand Canonical Monte Carlo (GCMC) molecular simulations. Density profile plots were also obtained from the GCMC results.}, booktitle={Characterization of Porous Solids III}, publisher={Elsevier}, author={Koh, Carolyn A. and Zollweg, John A. and Gubbins, Keith E.}, year={1994}, pages={61–70} }
 @article{jiang_zollweg_gubbins_1994, title={High-Pressure Adsorption of Methane and Ethane in Activated Carbon and Carbon Fibers}, volume={98}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100073a023}, DOI={10.1021/j100073a023}, abstractNote={We present experimental results for adsorption of methane and ethane in activated carbon (AC610) and activated carbon fibers (KF1500 and A10) at pressures up to 10 MPa and temperatures between 313.15 and 373.15 K from a modified direct weighing densimeter. The general features of high-pressure adsorption in these carbons are discussed. We also report grand canonical Monte Carlo simulations and nonlocal density functional theory calculations to model methane adsorption in carbons. By combining these calculated results with the pore size distribution calculated from previously obtained data, we are able to compare our simulation and theoretical results with those of our experiments. 23 refs., 9 figs.}, number={22}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Jiang, Shaoyi and Zollweg, John A. and Gubbins, Keith E.}, year={1994}, month={Jun}, pages={5709–5713} }
 @article{maddox_gubbins_1994, title={Molecular simulation of fluid adsorption in buckytubes and MCM-41}, volume={15}, ISSN={0195-928X 1572-9567}, url={http://dx.doi.org/10.1007/bf01458820}, DOI={10.1007/bf01458820}, number={6}, journal={International Journal of Thermophysics}, publisher={Springer Nature}, author={Maddox, M. W. and Gubbins, K. E.}, year={1994}, month={Nov}, pages={1115–1123} }
 @article{ulberg_gubbins_1994, title={Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores}, volume={13}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927029408021984}, DOI={10.1080/08927029408021984}, abstractNote={Abstract The implementation of Monte Carlo (Canonical and Grand Canonical Ensembles) codes on the Single Instruction Multi Data parallel supercomputer Connection Machine 2 are discussed and demonstrated. The program was developed for the simulation of water behavior in slit graphite pores in CM FORTRAN. A one dimensional data layout is the most suitable for MC realization on the CM-2. The code performance is compared with the performance of sequential and parallel codes on other computers. Preliminary results of the simulations are reported.}, number={3}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Ulberg, Dima E. and Gubbins, Keith E.}, year={1994}, month={Sep}, pages={205–219} }
 @inbook{lastoskie_gubbins_quirke_1994, title={Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents}, ISBN={9780444814913}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)63064-5}, DOI={10.1016/s0167-2991(08)63064-5}, abstractNote={We present an impioved method, based upon nonlocal density functional theory, for determining the pore size distribution (PSD) of microporous materials from adsorption measurements. The analysis method is applied to adsorption data for nitrogen on porous carbon. The PSDs obtained using nonlocal theory are compared to PSDs calculated from the Kelvin equation and from the Horvath-Kawazoe method. Our results indicate that nonlocal theory provides a much more accurate interpretation of the PSD than previous methods have accorded, particularly for highly microporous sorbents. Neither the Kelvin equation nor the Horvath-Kawazoe method adequately reproduces the low pressure region of the carbon isotherm, while nonlocal theory gives a quantitatively accurate fit over the full range of the isotherm. Nonlocal theory predictions of pore filling pressures also compare favorably with Gibbs ensemble Monte Carlo simulation results. In a second study, we report preliminary results of an investigation of adsorption hysteresis in porous networks. We apply a new simulation technique, grand canonical molecular dynamics, to examine adsorption in a simplified model network. It is observed that the potential gradient at the junction between two pores of different width imposes a barrier to diffusion, preventing adsorption within a pore that would otherwise fill. The permutation of pore widths from the external surface to the internal pore space affects the observed uptake, particularly in microporous networks with strong solid-fluid forces.}, booktitle={Characterization of Porous Solids III}, publisher={Elsevier}, author={Lastoskie, Christian and Gubbins, Keith E. and Quirke, Nicholas}, year={1994}, pages={51–60} }
 @article{johnson_panagiotopoulos_gubbins_1994, title={Reactive canonical Monte Carlo}, volume={81}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979400100481}, DOI={10.1080/00268979400100481}, abstractNote={A new simulation technique is developed for calculating the properties of chemically reactive and associating (hydrogen bonding, charge transfer) systems. We call this new method reactive canonical Monte Carlo (RCMC). In contrast to previous methods for treating chemical reactions, this algorithm is applicable to reactions involving a change in mole number. Stoichiometrically balanced reactions are attempted in the forward and reverse directions to achieve chemical equilibrium. The transition probabilities do not depend on the chemical potentials or chemical potential differences of any of the components. We also extend RCMC to work in concert with the isothermal-isobaric ensemble for simulating chemical reactions at constant pressure, and with the Gibbs ensemble for simultaneous calculation of phase and chemical equilibria. Association is treated as a chemical reaction in the RCMC formalism. Results are presented for dimerization of simple model associating fluids. In contrast to previous methods, the re...}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Johnson, J. Karl and Panagiotopoulos, Athanassios Z. and Gubbins, Keith E.}, year={1994}, month={Feb}, pages={717–733} }
 @article{koh_müller_zollweg_gubbins_savidge_1994, title={Spectroscopic Data on the Kinetics of Hydrate Formation and Decomposition}, volume={715}, ISSN={0077-8923 1749-6632}, url={http://dx.doi.org/10.1111/j.1749-6632.1994.tb38887.x}, DOI={10.1111/j.1749-6632.1994.tb38887.x}, abstractNote={The kinetics of formation of natural gas hydrates have been examined using a combined spectroscopic, theoretical, and computer simulation study. This provides a technically sound framework to interpret the experimental data, test proposed mechanisms, and develop sound engineering models, therefore, supporting the development of more effective natural gas hydrate inhibitors. This approach was chosen because standard hydrate measurement techniques do not directly observe the formation and aggregation processes at the microscopic level. Microscopic data are critical to provide accurate mechanistic understanding for engineering model development. A comparison of the strengths of various techniques used to study hydrate inhibition is given in FIGURE 1.}, number={1 Natural Gas H}, journal={Annals of the New York Academy of Sciences}, publisher={Wiley}, author={Koh, Carolyn A. and Müller, Erich A. and Zollweg, John A. and Gubbins, Keith E. and Savidge, Jeffrey L.}, year={1994}, month={Apr}, pages={561–563} }
 @inproceedings{gubbins_1994, title={Statistical Mechanical Treatment of Inhomogeneous Fluids: Molecular Simulation and Density Functional Theory}, booktitle={Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics}, publisher={World Scientific}, author={Gubbins, K.E.}, editor={Velarde, M.G. and Christov, C.I.Editors}, year={1994}, pages={88–115} }
 @article{suh_kim_kim_gubbins_1994, title={The Oscillation of Solvation Forces in a Spherical Hard-Wall Pore}, volume={15}, number={4}, journal={Bulletin of the Korean Chemical Society}, author={Suh, S.-H. and Kim, S.C. and Kim, J.P. and Gubbins, K.E.}, year={1994}, pages={274–275} }
 @article{suh_kim_kim_shin_gubbins_1994, title={The Oscillations of Solvation Forces in a Spherical Hard-Wall Pore}, volume={15}, journal={Bulletin of the Korean Chemical Society}, author={Suh, S.-H. and Kim, S.-C. and Kim, J.-P. and Shin, B.-S. and Gubbins, K.E.}, year={1994}, pages={274–275} }
 @inbook{balbuena_gubbins_1994, title={The effect of pore geometry on adsorption behavior}, ISBN={9780444814913}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)63063-3}, DOI={10.1016/s0167-2991(08)63063-3}, abstractNote={We compare the adsorption behavior (adsorption isotherms, phase equilibria and heats of adsorption) for simple fluids in pores of slit and cylindrical geometry. Calculations are based on an accurate non-local density functional theory, together with Lennard- Jones (LJ) interactions. For each pore geometry we examine the effects of intermolecular parameters, temperature and pore size. Well known experimental phenomena such as the crossing of isotherms is addressed in our discussion. Key signatures of different pore geometries are described. For small pores slits show qualitative different behavior from, the cylindrical geometry, since as pore size goes to zero the slit approaches a two-dimensional limit, whereas cylindrical pores go to a one dimensional limit. The implications of this behavior on properties such as the isosteric heat are studied.}, booktitle={Characterization of Porous Solids III}, publisher={Elsevier}, author={Balbuena, Perk B. and Gubbins, Keith E.}, year={1994}, pages={41–50} }
 @article{kitao_gubbins_1994, title={Theoretical studies on VPI-5. Origin of the hydrophilicity}, volume={227}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(94)00868-x}, DOI={10.1016/0009-2614(94)00868-x}, abstractNote={The hydrophilic property of VPI-5 is investigated using cluster models by an ab initio MO method. The four cluster models of Al(ON)4 studied differ from each other in the original locations of the aluminum atom and in whether they are for the hydrate or the dehydrate. Only one model, which has an aluminum site at the center of the fused four-membered rings in the hydrated VPI-5, can adsorb a water molecule with an attractive interaction energy of over 25 kcal/mol. The other models show only repulsive interaction energies.}, number={6}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Kitao, Osamu and Gubbins, Keith E.}, year={1994}, month={Sep}, pages={545–550} }
 @article{müller_vega_gubbins_1994, title={Theory and simulation of associating fluids: Lennard-Jones chains with association sites}, volume={83}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979400101881}, DOI={10.1080/00268979400101881}, abstractNote={A perturbation approach based on Wertheim's first order theory for associating fluids is applied to predict the thermodynamic properties of chain molecules with association sites. A Lennard-Jones chain is used as a reference to account for the repulsive, dispersive and anisotropic (shape) contributions, while the short range directional attraction peculiar to associating fluids, modelled as spherical square-well sites, are treated as a perturbation over the chain reference fluid. Isobaric-isothermal Monte Carlo simulations were performed for model fluids composed of a chain of four tangently bonded Lennard-Jones spheres. Three cases are considered: one-site models with the association site placed either in an end sphere or in a central sphere, and a two-site model with sites placed at both ends. Subcritical and supercritical temperatures and several association strengths were studied. While the theory is seen to predict accurately the simulation results, its practical accuracy is subject to the limitation...}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Müller, Erich A. and Vega, Lourdes F. and Gubbins, Keith E.}, year={1994}, month={Dec}, pages={1209–1222} }
 @article{jiang_gubbins_balbuena_1994, title={Theory of Adsorption of Trace Components}, volume={98}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100060a030}, DOI={10.1021/j100060a030}, abstractNote={We report a systematic theoretical study of the influence of pore width, intermolecular potential parameters, and state condition on the selective adsorption of trace components (e.g., pollutants or odorants) from simple fluid mixtures. The pores are of slit shape, and the carrier fluid is taken to be methane. The range of fluid potential parameters chosen embraces common constituents of natural gas. Calculations are based on the nonlocal density functional theory of Kierlik and Rosinberg and show the influence of the relevant variables on the selectivity for the trace component at infinite dilution in the bulk fluid phase. Fluid pressures and pore sizes that lead to a maximum in the selectivity are found, suggesting optimal designs for adsorbents and adsorption processes for trace removal}, number={9}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Jiang, Shaoyi and Gubbins, Keith E. and Balbuena, Perla B.}, year={1994}, month={Mar}, pages={2403–2411} }
 @inbook{jiang_rhykerd_balbuena_pozhar_gubbins_1993, place={New York}, series={Fundamentals of adsorption}, title={Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures}, ISBN={9780444986580}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)63528-4}, DOI={10.1016/s0167-2991(08)63528-4}, abstractNote={We report a theoretical study of the adsorption behavior of methane in carbon pores at subcritical temperatures, using a combination of molecular simulation and nonlocal density functional theory. The multilayer adsorption isotherm and monolayer isosteric heat of adsorption for methane on a single carbon surface at 77.5 K are obtained from Grand Canonical Monte Carlo (GCMC) simulations and compared with the experimental results. The GCMC method is then used to carry out the study of adsorption at temperatures between 60 and 135 K and pore widths from 19 to 76 A, and used to investigate freezing transitions. Molecular dynamics (MD) simulations are used to study diffusion and to investigate the fluid structure near the wall of the pores, particularly in the neighborhood of the freezing transitions. A general picture of the adsorption behavior for a wide range of pore sizes and temperatures is obtained using the theory and compared with GCMC results. The development of a kinetic theory to calculate transport coefficients is also discussed.}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Jiang, S. and Rhykerd, C.L. and Balbuena, P.B. and Pozhar, L.A. and Gubbins, K.E.}, editor={Suzuki, M.Editor}, year={1993}, pages={301–308}, collection={Fundamentals of adsorption} }
 @article{jiang_gubbins_zollweg_1993, title={Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite}, volume={80}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979300102091}, DOI={10.1080/00268979300102091}, abstractNote={We report a molecular simulation study of methane adsorption and phase transitions on a graphite substrate. Grand canonical Monte Carlo simulations have been carried out to study the adsorption isotherm and heat of adsorption at 77·5 K, using a uniform 10–4–3 substrate potential. Good agreement with experiment is found. Several layering transitions are observed at this temperature. Freezing transitions in the monolayer are found in the simulations, and are in qualitative agreement with experiment. Canonical Monte Carlo simulations have been used to study the commensurate-incommensurate transition of methane on a graphite substrate at conditions near the complete monolayer at 40·0 K, using a periodically varying adsorbate-adsorbent potential. The results are in qualitative agreement with experiments. A new method has been proposed to make a more realistic choice of the dimensions of the simulation cell. The effect of varying the corrugation of the fluid-wall potential on the commensurate and incommensurate...}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Jiang, Shaoyi and Gubbins, Keith E. and Zollweg, John A.}, year={1993}, month={Sep}, pages={103–116} }
 @article{gubbins_1993, title={Applications of molecular simulation}, volume={83}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(93)87001-h}, DOI={10.1016/0378-3812(93)87001-h}, abstractNote={Molecular simulation methods and intermolecular potential models for the determination of phase equilibria are discussed. Recent advances for fluids of complex or nonspherical molecules, including ionic fluids, water and aqueous mixtures, hydrocarbons and chain molecules are considered.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Gubbins, Keith E.}, year={1993}, month={Feb}, pages={1–14} }
 @article{pozhar_gubbins_percus_1993, title={Generalized compressibility equation for inhomogeneous fluids at equilibrium}, volume={48}, ISSN={1063-651X 1095-3787}, url={http://dx.doi.org/10.1103/physreve.48.1819}, DOI={10.1103/physreve.48.1819}, abstractNote={A general relation is derived between the pressure tensor in an equilibrated inhomogeneous fluid and the direct correlation function. This relation reduces to the usual compressibility equation for a homogeneous fluid and is to be considered as the generalized compressibility equation. The equation provides a starting point for integral-equation theories and is useful in the rigorous kinetic theory of inhomogeneous fluids.}, number={3}, journal={Physical Review E}, publisher={American Physical Society (APS)}, author={Pozhar, Liudmila A. and Gubbins, Keith E. and Percus, Jerome K.}, year={1993}, month={Sep}, pages={1819–1822} }
 @article{cracknell_gordon_gubbins_1993, title={Influence of pore geometry on the design of microporous materials for methane storage}, volume={97}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100104a036}, DOI={10.1021/j100104a036}, abstractNote={The advantages of storing methane by adsorption in microporous materials are briefly reviewed, and the merits of currently available zeolites and microporous carbons are discussed. Grand canonical ensemble Monte-Carlo computer simulations of methane in slit pores (to model porous carbons) and cylindrical pores (to model zeolites) were carried out to determine the best geometry and the optimal pore size for storing the maximum amount of methane at a given storage pressure. At 274K, the optimal material is a porous carbon of pore size sufficient to contain two adsorbed layers of methane. At 500 psi (3.4 MPa), the energy density of such a material at 274K is only a quarter that of gasoline. These results suggest that an optimal zeolitic material would be a less useful material for adsorptive storage of methane than an optimal porous carbon. 21 refs., 10 figs., 3 tabs.}, number={2}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Cracknell, Roger F. and Gordon, Peter and Gubbins, Keith E.}, year={1993}, month={Jan}, pages={494–499} }
 @article{jiang_rhykerd_gubbins_1993, title={Layering, freezing transitions, capillary condensation and diffusion of methane in slit carbon pores}, volume={79}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979300101281}, DOI={10.1080/00268979300101281}, abstractNote={Grand canonical Monte Carlo and molecular dynamics simulation methods have been used to study layering transitions, freezing transitions, capillary condensation and adsorption hysteresis for a simple model of methane confined in slit carbon micropores at temperatures between 60 K and 135 K and for pore widths from 19 A to 76 A. The grand potentials of the systems were calculated and the thermodynamic phase transitions between the two branches of the isotherms were found. The mobility of molecules perpendicular to the pore walls and the diffusion coefficient parallel to the pore walls were calculated for layers near the wall.}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Jiang, Shaoyi and Rhykerd, Charles L. and Gubbins, Keith E.}, year={1993}, month={Jun}, pages={373–391} }
 @inbook{cracknell_gubbins_1993, title={Molecular Simulation of Adsorption and Diffusion in Vpi-5 and other Aluminophosphates}, ISBN={9780444986580}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)63504-1}, DOI={10.1016/s0167-2991(08)63504-1}, abstractNote={Adsorption isotherms for argon in AlPO4-5, AlPO4-8 and VPI-5 were simulated at 77K and 87K using the Grand Canonical Monte Carlo method. The shapes of the isotherms were found to be in qualitative agreement with published experimental data; however, the maximum adsorption was overpredicted relative to the experimental observations. We also report isosteric heats of adsorption obtained from the GCMC results, and diffusion coefficients for VPI-5 obtained from Molecular Dynamics.}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Cracknell, Roger F. and Gubbins, Keith E.}, year={1993}, pages={105–112} }
 @article{cracknell_gubbins_1993, title={Molecular simulation of adsorption and diffusion in VPI 5 and other aluminophosphates}, volume={9}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la00027a036}, DOI={10.1021/la00027a036}, abstractNote={Adsorption isotherms for argon in AlPO[sub 4]-5, AlPO[sub 4]-8, and VPI-5 were simulated at 77 and 87 K using the grand canonical Monte Carlo method. The shapes of the isotherms were found to be in qualitative agreement with published experimental data; however, the maximum predicted values of the adsorption were higher than the experimental values. Only an unphysical choice of parameters could bring about agreement. Possible causes of this discrepancy are discussed. We also report isosteric heats of adsorption obtained from the GCMC results and diffusion coefficients for VPI-5 obtained from molecular dynamics. 36 refs., 13 figs., 1 tab.}, number={3}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Cracknell, Roger F. and Gubbins, Keith E.}, year={1993}, month={Mar}, pages={824–830} }
 @article{gubbins_1993, title={Molecular simulation of fluid phase equilibria}, volume={65}, ISSN={1365-3075 0033-4545}, url={http://dx.doi.org/10.1351/pac199365050935}, DOI={10.1351/pac199365050935}, abstractNote={Abstract}, number={5}, journal={Pure and Applied Chemistry}, publisher={Walter de Gruyter GmbH}, author={Gubbins, Keith E.}, year={1993}, month={Jan}, pages={935–940} }
 @article{lastoskie_gubbins_quirke_1993, title={Pore size distribution analysis of microporous carbons: a density functional theory approach}, volume={97}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100120a035}, DOI={10.1021/j100120a035}, abstractNote={We present an improved method, based upon density functional theory, for the determination of the pore size distribution (PSD) of porous sorbents. The adsorption isotherms predicted by nonlocal mean field theory for individual slit pores are correlated as a function of pressure and pore width. The PSD is then calculated by fitting this correlation to the experimental adsorption isotherm of the sorbent. We apply the analysis method to adsorption data for nitrogen on several porous carbons. In this application, the porous network is modeled as a continuous size distribution of noninteracting slit-shaped graphitic pores. The PSDs obtained by using the Kelvin equation and using the local and nonlocal versions of the mean field density functional theory are compared and evaluated. The results demonstrate that nonlocal theory provides a more accurate interpretation of the PSD than previous methods have achieved, particularly when the analysis is applied to highly microporous sorbents.}, number={18}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Lastoskie, Christian and Gubbins, Keith E. and Quirke, Nicholas}, year={1993}, month={May}, pages={4786–4796} }
 @article{lastoskie_gubbins_quirke_1993, title={Pore size heterogeneity and the carbon slit pore: a density functional theory model}, volume={9}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la00034a032}, DOI={10.1021/la00034a032}, abstractNote={We present model isotherms predicted by nonlocal density functional theory for adsorption of simple fluids in carbon slit pores. The effects of pore size, temperature, and solid-fluid potential interaction strength are examined. Our results are summarized into a classification scheme based upon regimes of continuous pore filling, capillary condensation, and 0 1 layering transitions. The descriptions we have devised depart from the IUPAC convention in that the filling behavior, rather than the physical width of the pore, is used as a guide to classification. Our results suggest that while the magnitude of the solid-fluid interactions dictates the pressure at which pore filling occurs, the type of filling depends primarily upon the ratio of pore width to adsorbate molecular diameter. The critical pore widths that denote the boundaries between various regimes of filling behavior are strongly dependent upon the temperature. To confirm the accuracy of the theoretical results, we compare adsorption isotherms and density profiles calculated from nonlocal theory and Gibbs ensemble simulation. The results from theory and simulation are found to be in good agreement. We conclude with a discussion of the problems associated with estimating solid-fluid potential parameters from experiment for use in theoretical computations. A comparison of nonlocal theory model isotherms and experimental nitrogen uptake measurements on nonporous carbon is presented.}, number={10}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Lastoskie, Christian and Gubbins, Keith E. and Quirke, Nicholas}, year={1993}, month={Oct}, pages={2693–2702} }
 @article{müller_gubbins_1993, title={Simulation of hard triatomic and tetratomic molecules}, volume={80}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979300102791}, DOI={10.1080/00268979300102791}, abstractNote={Results of isothermal-isobaric Monte Carlo simulations for hard tangent homonuclear triatomic and tetratomic molecules are presented for fixed and flexible angle models. The simulation results are compared to the prediction of Wertheim's first (TPT1) and second-order (TPT2) thermodynamic perturbation theory for associating fluids and the Zhou and Stell approach. The theories are applied for hard spheres with two association sites in the limit of complete bonding. Both TPT2 and the Zhou-Stell theories produce equations of similar structure and are able to predict the density and bond angle dependence of the simulation results. Extensions of the theories to linear and branched hard chains, fused sphere molecules and mixtures are discussed and compared to new and existing simulation results.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Müller, Erich A. and Gubbins, Keith E.}, year={1993}, month={Nov}, pages={957–976} }
 @article{balbuena_berry_gubbins_1993, title={Solvation pressures for simple fluids in micropores}, volume={97}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100106a021}, DOI={10.1021/j100106a021}, abstractNote={We report a comprehensive study of the effects of pore size, temperature, bulk fluid density, and intermolecular potentials on the solvation pressure for simple fluids in slit pores. The calculations are based on nonlocal density functional theory. The interactions involving the fluid and wall molecules are modeled using the Lennard-Jones potential, and the effects of varying the interaction parameters (e s f/e ff and σ sf /σ ff , where f and s denote fluid and solid molecules, respectively) are studied. Results are obtained for pores with both identical and nonidentical walls, and qualitative features of the results are compared with available experimental information}, number={4}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Balbuena, Perla B. and Berry, David and Gubbins, Keith E.}, year={1993}, month={Jan}, pages={937–943} }
 @article{johnson_zollweg_gubbins_1993, title={The Lennard-Jones equation of state revisited}, volume={78}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979300100411}, DOI={10.1080/00268979300100411}, abstractNote={We review the existing simulation data and equations of state for the Lennard-Jones (LJ) fluid, and present new simulation results for both the cut and shifted and the full LJ potential. New parameters for the modified Benedict-Webb-Rubin (MBWR) equation of state used by Nicolas, Gubbins, Streett and Tildesley are presented. In contrast to previous equations, the new equation is accurate for calculations of vapour-liquid equilibria. The equation also accurately correlates pressures and internal energies from the triple point to about 4·5 times the critical temperature over the entire fluid range. An equation of state for the cut and shifted LJ fluid is presented and compared with the simulation data of this work, and previously published Gibbs ensemble data. The MBWR equation of state can be extended to mixtures via the van der Waals one-fluid theory mixing rules. Calculations for binary fluid mixtures are found to be accurate when compared with Gibbs ensemble simulations.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Johnson, J. Karl and Zollweg, John A. and Gubbins, Keith E.}, year={1993}, month={Feb}, pages={591–618} }
 @inproceedings{gubbins_1993, title={The Role of Molecular Theory and Simulation in Natural Gas-Related Physical Property Research}, ISSN={0096-8870}, booktitle={72nd Gas Processors Association Annual Convention Proceedings}, author={Gubbins, K.E.}, year={1993}, pages={61–66} }
 @article{walsh_gubbins_1993, title={The liquid structure and thermodynamic properties of Lennard-Jones spheres with association sites}, volume={80}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979300102071}, DOI={10.1080/00268979300102071}, abstractNote={The liquid structure and thermodynamic properties are investigated for simple models of associating fluids. All of the fluids considered have a Lennard-Jones (LJ) spherical core with various off-centre association sites. The second virial coefficient and bond length distribution are calculated. Wertheim's theory of associating fluids is extended to molecules with an LJ core by way of a perturbation expansion; the reference fluid potential contains the association sites plus a soft repulsive core. Predictions from the theory are compared with Monte Carlo computer simulation results. The liquid structure of the reference fluid is in good agreement with that of the fluid with the full potential (LJ plus association sites). In addition to the perturbation theory, a pseudomixture theory is developed in which a pure associating fluid is treated as a mixture of bonded and unbonded components. The pseudomixture theory, compared with perturbation theory, requires fewer computer simulation results for its implement...}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Walsh, John M. and Gubbins, Keith E.}, year={1993}, month={Sep}, pages={65–89} }
 @inbook{balbuena_lastoskie_gubbins_quirke_1993, title={Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids}, ISBN={9780444986580}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)63494-1}, DOI={10.1016/s0167-2991(08)63494-1}, abstractNote={We apply nonlocal density functional theory to the interpretation and classification of adsorption isotherms in terms of the underlying molecular properties and pore geometry. We present results for single walls and slits (parallel walls) varying pore width, temperature, and the parameter ratios ɛ2f/ɛff (well depth) and σ2f/σff (molecular diameters) for the solid-fluid and fluid-fluid potentials. In a second study we present an improved method for the determination of pore size distribution. The theoretical adsorption isotherms for single pores are correlated as a function of the pressure and pore width. The pore-size distribution is then found by comparing this correlation to the experimental adsorption data for nitrogen in porous carbons.}, booktitle={Studies in Surface Science and Catalysis}, publisher={Elsevier}, author={Balbuena, Perk B. and Lastoskie, Christian and Gubbins, Keith E. and Quirke, Nicholas}, year={1993}, pages={27–34} }
 @article{balbuena_gubbins_1993, title={Theoretical interpretation of adsorption behavior of simple fluids in slit pores}, volume={9}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/la00031a031}, DOI={10.1021/la00031a031}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical interpretation of adsorption behavior of simple fluids in slit poresPerla B. Balbuena and Keith E. GubbinsCite this: Langmuir 1993, 9, 7, 1801–1814Publication Date (Print):July 1, 1993Publication History Published online1 May 2002Published inissue 1 July 1993https://pubs.acs.org/doi/10.1021/la00031a031https://doi.org/10.1021/la00031a031research-articleACS PublicationsRequest reuse permissionsArticle Views1571Altmetric-Citations232LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts}, number={7}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Balbuena, Perla B. and Gubbins, Keith E.}, year={1993}, month={Jul}, pages={1801–1814} }
 @article{koh_tanaka_walsh_gubbins_zollweg_1993, title={Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation}, volume={83}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(93)87006-m}, DOI={10.1016/0378-3812(93)87006-m}, abstractNote={Abstract We report a combined experimental, theoretical and molecular simulation study of the thermodynamics and structure of water-methanol mixtures. FTTR spectroscopic measurements in both the fundamental and overtone regions of the O-H stretch have been made over a wide range of concentration and temperature to obtain information on the energy of hydrogen-bonding and the concentrations of monomeric OH species. Theoretical work has been based on an extension of the cluster expansion theory of Wertheim. The FTIR measurements aid in determining the necessary intermolecular force parameters. The theory is used to predict the thermodynamic properties of both pure and mixed fluids, with particular emphasis on the excess properties of the mixture. Comparisons with experiment show moderately good agreement for this complex mixture. We also report Monte Carlo simulations for this mixture, using OPLS potentials for methanol-methanol and methanol-water interactions and several different potentials for the water-water interaction. We find that the resulting excess properties are sensitive to the water-water potential chosen. The CC potential for water gives quite good agreement with the experimental data.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Koh, Carolyn A. and Tanaka, Hideki and Walsh, John M. and Gubbins, Keith E. and Zollweg, John A.}, year={1993}, month={Feb}, pages={51–58} }
 @article{pozhar_gubbins_1993, title={Transport theory of dense, strongly inhomogeneous fluids}, volume={99}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.465567}, DOI={10.1063/1.465567}, abstractNote={The generalized Enskog-like kinetic equation (GEKE) derived recently for inhomogeneous fluids [L. A. Pozhar and K. E. Gubbins, J. Chem. Phys. 94, 1367 (1991)] has been solved using the 13-moments approximation method to obtain linearized Navier–Stokes equations and the associated zero-frequency transport coefficients. Simplified transport coefficient expressions have been obtained for several special cases (simplified geometries, homogeneous fluid). For these cases it is shown that the main contributions to the transport coefficients can be related to those for dense homogeneous fluids calculated at ‘‘smoothed’’ number densities and pair correlation functions. The smoothing procedure has been derived rigorously and shown to be an intrinsic feature of the GEKE approach. These results have been established for an arbitrary dense inhomogeneous fluid with intermolecular interactions represented by a sum of hard-core repulsive and soft attractive potentials in an arbitrary external potential field and/or near structured solid surfaces of arbitrary geometries.}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pozhar, Liudmila A. and Gubbins, Keith E.}, year={1993}, month={Dec}, pages={8970–8996} }
 @article{müller_gubbins_1993, title={Triplet correlation function for hard sphere systems}, volume={80}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979300102081}, DOI={10.1080/00268979300102081}, abstractNote={Monte Carlo simulation data are presented for the triplet correlation function g (3) (r,s,t), for a hard sphere system. Results are reported for reduced densities ρσ3 between 0·3 and 0·88, and reduced distances r/σ from 1·02 to 2·42 for all possible configurations. Comparisons with the PY3 theory show excellent agreement for all cases studied. A table of the complete simulation results is available separately.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Müller, Erich A. and Gubbins, Keith E.}, year={1993}, month={Sep}, pages={91–101} }
 @article{cracknell_gubbins_1992, title={A Monte Carlo Study of Methane Adsorption in Aluminophosphates and Porous Carbons}, volume={54}, DOI={10.1016/0167-7322(92)80033-E}, abstractNote={Aluminophosphates are a variety of zeolite with the stoichiometry AIPO4. VPI-5 is of particular interest because its pores have a ring of 18 tetrahedral atoms, which is much larger than for any aluminosilicate based zeolites. The adsorption of methane in AIPO4-5 and VPI-5 at 274K was simulated using the grand canonical Monte Carlo technique. These results were compared to simulation results for model porous carbons; aluminophosphates were predicted to be unsuitable materials for methane storage.}, number={4}, journal={Journal of Molecular Liquids}, publisher={Elsevier}, author={Cracknell, R.F. and Gubbins, K.E.}, year={1992}, month={Dec}, pages={239–251} }
 @article{balbuena_gubbins_1992, title={Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry}, volume={76}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(92)85075-j}, DOI={10.1016/0378-3812(92)85075-j}, abstractNote={We report calculations based on an accurate (compared to molecular simulations) nonlocal density functional theory for adsorption isotherms for simple fluids on single surfaces and in slit-shaped pores for a wide range of pore sizes, fluid-wall adsorption strengths and temperatures. The calculations are for smooth structureless walls interacting with the (10,4,3) potential, and the intermolecular interactions between fluid molecules are of Lennard-Jones form. The calculations are used to classify the adsorption behavior into seven classes. Six of these correspond to the IUPAC classification scheme (Sing et al., 1985), and the seventh corresponds to capillary evaporation (drying). The range of conditions that give each of these classes are identified. Qualitative comparisons with experiment are made, and we describe some typical phase diagrams for fluids in such pores. All calculations are based on the single pore model. While a distribution of pore sizes can easily be introduced with this model, interconnection of pores is neglected. Although all six of the IUPAC classes are produced with the single pore model, details of the hysteresis loops in classes IV and V are not reproduced.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Balbuena, Perla B. and Gubbins, Keith E.}, year={1992}, month={Aug}, pages={21–35} }
 @article{jiang_gubbins_1992, title={Computer Simulation Study of Adsorption, Isosteric Heat and Phase Transitions of Methane on Graphite}, volume={290}, ISSN={1946-4274}, url={http://dx.doi.org/10.1557/proc-290-191}, DOI={10.1557/proc-290-191}, abstractNote={AbstractWe report Canonical (NVTMC), Grand Canonical (GOMC) and Gibbs Ensemble Monte Carlo (GEMC) simulations for adsorption of methane on graphite. Lennard-Jones (LJ) potentials are used for the intermolecular interactions, and both structured and structureless (10–4–3) solid-fluid potentials are considered. Several sets of methane-methane L.I parameters have been used in the literature, and we compare results obtained with these sets throughout our simulations. The adsorption isotherm and isosteric heat curve are obtained at 77.5 K and found in good agreement with experiments. The commensurateincommensurate transition (CIT) of methane on a graphite substrate with periodically varying adsorbate-adsorbent potential at 40.0 K is studied and is in qualitative agreement with experiment. The effect of varying the corrugation of the fluid-wall potential on the commensurate and incommensurate phases is explored. The GEMC simulations have been carried out to study the vapor-liquid equilibrium (VLE) of a two-dimensional (2D) LJ fluid with system sizes up to 3000 particles. The effect of system sizes on the critical behavior is investigated. The GEMC method has also been successfully applied to study the VLE in 2D adsorbed films for the first time.}, journal={MRS Proceedings}, publisher={Cambridge University Press (CUP)}, author={Jiang, Shaoyi and Gubbins, Keith E.}, year={1992}, month={Jan} }
 @article{de miguel_rull_gubbins_1992, title={Dynamics of the Gay-Berne fluid}, volume={45}, ISSN={1050-2947 1094-1622}, url={http://dx.doi.org/10.1103/physreva.45.3813}, DOI={10.1103/physreva.45.3813}, abstractNote={Using molecular-dynamics computer simulation, we study the dynamical behavior of the isotropic and nematic phases of highly anisotropic molecular fluids. The interactions are modeled by means of the Gay-Berne potential with anisotropy parameters \ensuremath{\kappa}=3 and \ensuremath{\kappa}'=5. The linear-velocity autocorrelation function shows no evidence of a negative region in the isotropic phase, even at the higher densities considered. The self-diffusion coefficient parallel to the molecular axis shows an anomalous increase with density as the system enters the nematic region. This enhancement in parallel diffusion is also observed in the isotropic side of the transition as a precursor effect. The molecular reorientation is discussed in the light of different theoretical models. The Debye diffusion model appears to explain the reorientational mechanism in the nematic phase. None of the models gives a satisfactory account of the reorientation process in the isotropic phase.}, number={6}, journal={Physical Review A}, publisher={American Physical Society (APS)}, author={de Miguel, Enrique and Rull, Luis F. and Gubbins, Keith E.}, year={1992}, month={Mar}, pages={3813–3822} }
 @article{cracknell_koh_thompson_gubbins_1992, title={Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays}, volume={290}, ISSN={1946-4274}, url={http://dx.doi.org/10.1557/proc-290-135}, DOI={10.1557/proc-290-135}, abstractNote={AbstractWe report Grand Canonical Monte Carlo (GCMC) simulation studies of the adsorption and heat of adsorption of simple inert gases in two model microporous materials: aluminophosphates (AℓPO4-5, AℓPO4-8 and VPI-5) and alumina-pillared clays. The intermolecular potentials are spherical Lennard-Jones for both the fluid-fluid and fluid-solid interactions; both structured and structureless walls are considered. For argon in VPI-5 and AℓPO4-5 we find qualitative agreement with experiment, but the predicted maximum adsorption is about 20% higher than that obtained experimentally; possible reasons for this discrepancy are discussed. For the pillared clays we find a first order phase transition below some critical pillar density. This finding seems to be in qualitative agreement with existing experimental data.}, journal={MRS Proceedings}, publisher={Cambridge University Press (CUP)}, author={Cracknell, Roger and Koh, Carolyn A and Thompson, Stephen M and Gubbins, Keith E}, year={1992}, month={Jan} }
 @article{vega_gubbins_1992, title={Monte Carlo study of quadrupolar Kihara fluids}, volume={75}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979200100671}, DOI={10.1080/00268979200100671}, abstractNote={Monte Carlo simulations of linear Kihara fluids with embedded point quadrupoles are reported for several elongations and values of the quadrupole. The quadrupolar contribution to the Helmholtz free energy is obtained and the effect of quadrupole on the structure is studied. The data obtained should be useful to check perturbation theories of convex quadrupolar Kihara fluids. An attempt to model carbon dioxide with the quadrupolar Kihara model has also been carried out. It is shown that accounting for the quadrupole moment in the model improves the agreement with measured properties. Overall this agreement is found to be good. These results encourage further theoretical work with this potential model.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Vega, Carlos and Gubbins, Keith E.}, year={1992}, month={Mar}, pages={881–895} }
 @article{johnson_gubbins_1992, title={Phase equilibria for associating Lennard-Jones fluids from theory and simulation}, volume={77}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979200102981}, DOI={10.1080/00268979200102981}, abstractNote={We present results of Gibbs ensemble simulations for phase equilibria of associating pure fluids and mixtures. Lennard-Jones spheres are used to account for repulsive and dispersive interactions, while anisotropic square well sites are used to account for bonding. We compare these simulation data with predictions of Wertheim's theory for associating fluids. The theory accurately predicts saturation densities and fractions of associated and nonassociated species, except near the critical point. For mixtures, the theory also accurately predicts bubble-point pressures and mole fractions. The theory can also be used to predict the properties of tangent diatomic Lennard-Jones molecules.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Johnson, J. Karl and Gubbins, Keith E.}, year={1992}, month={Dec}, pages={1033–1053} }
 @article{walsh_guedes_gubbins_1992, title={Physical theory for fluids of small associating molecules}, volume={96}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100205a071}, DOI={10.1021/j100205a071}, abstractNote={The physical approach is used to derive a theory for the properties and phase equilibria of hydrogen-bonding and associating fluids. The theory accounts for nonpolar and multipolar interactions and for the strong and highly directional short-range attractive interactions which lead to association. For nonpolar and multipolar interactions, the u expansion of perturbation theory is used, and Wertheim's theory is used for association interactions. The theory is used to predict the properties of a variety of real fluids, with emphasis on the prediction of mixture phase behavior. The agreement with experiment is generally good}, number={26}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Walsh, John M. and Guedes, Henrique J. R. and Gubbins, Keith E.}, year={1992}, month={Dec}, pages={10995–11004} }
 @article{tan_gubbins_1992, title={Selective adsorption of simple mixtures in slit pores: a model of methane-ethane mixtures in carbon}, volume={96}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100181a059}, DOI={10.1021/j100181a059}, abstractNote={The authors report a study of Lennard-Jones mixtures in model carbon pores having parallel walls. The fluid potential parameters were chosen to model methane and ethane, and the 10-4-3 model was used for the solid-fluid potential. A density-functional theory with the nonlocal density approximation was used for the calculations. The authors focused on the selectivity of ethane relative to methane for a wide range of system parameters. Different types of selectivity isotherm were found, which can be explained microscopically in terms of intermolecular and surface forces. Macroscopically, each type of isotherm corresponds to a certain range of temperature in relation to the capillary critical temperatures. At very low temperatures where layering transitions occur, the selectivity isotherm is steplike. The density profiles show a strong surface segregation of ethane from methane. 48 refs., 23 figs.}, number={2}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Tan, Ziming and Gubbins, Keith E.}, year={1992}, month={Jan}, pages={845–854} }
 @article{tanaka_gubbins_1992, title={Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interaction}, volume={97}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.463051}, DOI={10.1063/1.463051}, abstractNote={Thermodynamic properties and structures of water–methanol mixtures at various temperatures have been investigated by means of Monte Carlo simulations and subsequent analyses. The OPLS model by Jorgensen was used for the methanol–methanol interaction and both the Caravetta–Clementi (CC) potential and TIP4P potential by Jorgensen et al. were used for the water–water interaction. We show that the role of water–water interaction is very important in discussing aqueous solutions of alcohols, and examine the origin of the exothermic mixing processes. We have investigated the sensitivity of the temperature dependence of the enthalpy of mixing to the water–water interaction. The CC potential is able to reproduce the temperature dependence observed in experiments, although the absolute values of the mixing enthalpy were larger than the experimental ones. While the TIP4P potential results in better agreement for the excess enthalpy and volume near room temperature, the temperature dependence of the excess enthalpy did not agree with experiment. The difference in the magnitude of the exothermic hydration for different water–water interactions is explained in terms of the energetic stability of the clathrate hydrate compared with ice, on the basis that the structure of water in the vicinity of a methanol molecule is similar to the clathrate hydrate. It is found that the energetic stability of the clathrate hydrate for the CC model is higher than that for TIP4P, and this is responsible for the larger exothermic hydration. The higher stability of the clathrate hydrate structure for the CC potential, in turn, arises from the difference in the pair interaction energy surface between two kinds of potential functions; the minimum energy structure and the flexibility of the hydrogen bonded pair.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tanaka, Hideki and Gubbins, Keith E.}, year={1992}, month={Aug}, pages={2626–2634} }
 @article{tanaka_walsh_gubbins_1992, title={Structure of water-methanol binary mixtures: role of the water-water interaction}, volume={76}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979200102001}, DOI={10.1080/00268979200102001}, abstractNote={The structure of water-methanol mixtures at 298·15 K and 1 bar is investigated by means of the extended RISM equation with an HNC-like closure. Radial distribution functions between interaction sites are obtained for the mixture at room temperature and pressure. The OPLS model is used for the methanol-methanol interaction; both the MCY and TIPS potentials are used for the water-water interaction. An association of hydrophobic groups in methanol can be observed in water-rich mixtures. The association of hydrophobic groups is of the solvent-separated type for the MCY water potential, while the direct contact of hydrophobic groups is favourable for the TIPS water. The qualitative difference in the character of association is examined in terms of the differences in the water-water interaction. It is found that the difference in the characteristics of the association arises mainly from the short-range repulsion between oxygen atoms rather than the difference in the Coulombic interaction.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Tanaka, Hideki and Walsh, John and Gubbins, Keith E.}, year={1992}, month={Aug}, pages={1221–1233} }
 @article{walsh_koh_gubbins_1992, title={Thermodynamics of fluids of small associating molecules}, volume={76}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(92)85077-l}, DOI={10.1016/0378-3812(92)85077-l}, abstractNote={Simulation, theory, and application of theory are presented for the properties of fluids of small associating molecules. The theory is based on the physical approach and uses well defined intermolecular potentials. Computer simulation is used to develop and test the theory. The intermolecular potentials used in the simulations have an off-center square well attraction site which mimics the short-range interactions which lead to association (e.g. charge-transfer or the short-range portion of an electrostatic interaction). Results of theory and simulation are compared. Also, results of theory and experiment are compared for the properties and phase behavior of nitric oxide and a nitric oxide/methane mixture. Agreement, in both cases, is good.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Walsh, John M. and Koh, Carolyn A. and Gubbins, Keith E.}, year={1992}, month={Aug}, pages={49–69} }
 @article{chalam_gubbins_miguel_rull_1991, title={A Molecular Simulation of A Liquid-crystal Model}, volume={7}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927029108022462}, DOI={10.1080/08927029108022462}, abstractNote={Abstract A Gay-Berne fluid of prolate molecules with length-to-breadth ratio 3 is studied using molecular dynamics simulations. This fluid exhibits vapor, isotropic liquid, nematic, and smectic-B mesophases. For the bulk fluid we report new results along isochores that further delineate the smectic and nematic regions of the phase diagram; the effect of system size is also discussed. These studies lead to a rather complete description of the fluid part of the phase diagram. We have also studied the changes that occur when such a fluid is confined in a pore with parallel, homeotropic walls. Our molecular dynamics results show that the isotropic-nematic transition shifts to higher temperatures, or lower densities, i.e., the liquid crystal phase is stabilized relative to the bulk flild.}, number={5-6}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Chalam, Manoj K. and Gubbins, Keith E. and Miguel, Enrique De and Rull, Luis F.}, year={1991}, month={Sep}, pages={357–385} }
 @article{gubbins_1991, place={Philadelphia}, series={Molecular Simulation}, title={Computer Modeling and Chemical Technology}, volume={8}, ISBN={2881248322 9782881248320}, journal={Molecular Simulation}, publisher={Gordon and Breach Science Publishers}, author={Gubbins, K.E.}, year={1991}, collection={Molecular Simulation} }
 @article{pozhar_gubbins_1991, title={Dense inhomogeneous fluids: Functional perturbation theory, the generalized Langevin equation, and kinetic theory}, volume={94}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.459994}, DOI={10.1063/1.459994}, abstractNote={We present a functional perturbation theory (FPT) to describe the dynamical behavior of dense, inhomogeneous fluid mixtures, and from this show rigorously that the generalized Langevin equations are a first order form of this FPT. These equations lead to linearized kinetic equations for the singlet dynamical distribution function and for the higher distribution functions. These kinetic equations for inhomogeneous fluid mixtures reduce to those of Sung and Dahler [J. Chem. Phys. 80, 3025 (1984)] in the case of homogeneous fluids. Finally, we prove that the kinetic equations derived can be used to derive a ‘‘smoothed density’’ postulate, in which the local transport coefficients for inhomogeneous fluids are equated to those for a homogeneous fluid of the same smoothed density.}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pozhar, Liudmila A. and Gubbins, Keith E.}, year={1991}, month={Jan}, pages={1367–1384} }
 @article{de miguel_rull_gubbins_1991, title={Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation}, volume={177}, ISSN={0378-4371}, url={http://dx.doi.org/10.1016/0378-4371(91)90150-b}, DOI={10.1016/0378-4371(91)90150-b}, abstractNote={The effect of molecular elongation on the liquid-vapour coexistence curve for fluids modelled by the anisotropic Gay-Berne potential has been studied by using the Gibbs ensemble Monte Carlo simulation technique. It is shown that there is a departure from the principle of corresponding states. From the coexistence curves, the critical temperature, density and pressure for two elongations have been determined. Simple arguments based on a third virial coefficient expansion are shown to give a fairly good estimation of the critical temperature and pressure, but underestimates substantially the critical density. This approximation is also used to study the effect of other intermolecular parameters on the critical values of these model fluids.}, number={1-3}, journal={Physica A: Statistical Mechanics and its Applications}, publisher={Elsevier BV}, author={de Miguel, Enrique and Rull, Luis F. and Gubbins, Keith E.}, year={1991}, month={Sep}, pages={174–181} }
 @misc{gubbins_1991, place={UK}, title={Fundamental Theory of Liquids - Method of Distribution Functions}, publisher={IOP (Institute of Physics) Publishing Ltd}, author={Gubbins, Keith}, year={1991} }
 @article{de miguel_rull_chalam_gubbins_1991, title={Liquid crystal phase diagram of the Gay-Berne fluid}, volume={74}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979100102321}, DOI={10.1080/00268979100102321}, abstractNote={In this paper we report computer simulation results for bulk Gay-Berne fluids with anisotropy parameters κ = 3 and κ′ = 5. Using molecular dynamics simulations in the NVT ensemble, we identify isotropic fluid, nematic and smectic B phases. We observe that the nematic phase is only stable for reduced temperatures T* > 0·80. At lower temperatures, the isotropic phase directly evolves to the smectic B phase via a first order transition. We also give evidence of a weakly first order transition which involves a tilt of the molecular orientations with respect to the smectic planes. The effect of the attractive anisotropic forces in stabilizing the orientationally ordered phases is also studied by performing simulations for a WCA-type Gay-Berne fluid. When combined with previous studies of the vapour-liquid transition by Gibbs ensemble Monte Carlo simulations, and of the isotropic-nematic transition by thermodynamic integration, the results presented here provide quite a complete picture of the phase diagram for...}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={De Miguel, Enrique and Rull, Luis F. and Chalam, Manoj K. and Gubbins, Keith E.}, year={1991}, month={Oct}, pages={405–424} }
 @article{de miguel_rull_chalam_gubbins_van swol_1991, title={Location of the isotropic-nematic transition in the Gay-Berne model}, volume={72}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979100100451}, DOI={10.1080/00268979100100451}, abstractNote={Molecular dynamics computer simulations have been carried out on a system consisting of cylindrically symmetric molecules with length-to-breadth ratio k = 3 and well depth ratio k′ = 5 interacting through the Gay-Berne potential. For this system we have located the coexistence points corresponding to the isotropic-nematic transition by calculating the absolute free energy of each phase. Two temperatures, T* = 1·25 and 0·95, have been studied. In each case a weak first-order phase transition has been found, with a density change close to 2·5%. The isotropic-nematic coexistence densities are found to increase with increasing temperature.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={de Miguel, Enrique and Rull, Luis F. and Chalam, Manoj K. and Gubbins, Keith E. and Van Swol, Frank}, year={1991}, month={Feb}, pages={593–605} }
 @inproceedings{tan_van swol_gubbins_marini bettolo marconi_1991, title={Mixtures Confined to Narrow Pores: Computer Simulation and Theory}, booktitle={Proceedings of the 3rd International Conference on Fundamentals of Adsorption}, publisher={Engineering Foundation}, author={Tan, Z. and van Swol, F. and Gubbins, K.E. and Marini Bettolo Marconi, U.}, year={1991}, pages={919–928} }
 @article{dufty_mo_gubbins_1991, title={Models for self‐diffusion in the square well fluid}, volume={94}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.459783}, DOI={10.1063/1.459783}, abstractNote={Transport properties of moderately dense fluids reflect several effects not present at the Boltzmann level: excluded volumes, finite collision times, and bound states. The description and relative importance of these effects is illustrated here by a discussion of the self-diffusion coefficient for the square well fluid. At high temperatures the particles behave as hard spheres and the Enskog kinetic theory describing excluded volume effects is adequate. Generalizations of the Enskog theory for application at lower temperatures are discussed critically. One approach assumes partial (uncorrelated) collisions for initial conditions modified to account for excluded volume effects. Another describes completed binary collisions at the core and edges of the well for the same modified initial conditions. Although both reduce to the Enskog theory at high temperatures, neither is adequate outside this limit for prediction of either the temperature or the density dependence. The proper treatment of both temperature and density effects is found to require a more detailed description of interrupted binary collisions and bound states. Such a treatment is described and shown to be in good agreement with computer simulation results. We conclude that generalization of the hard-sphere Enskog theory to the square well, and probably other potential models, is more subtle than might be expected and requires dynamical as well as static many-body effects.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dufty, James W. and Mo, Kingtse C. and Gubbins, Keith E.}, year={1991}, month={Feb}, pages={3132–3140} }
 @misc{gubbins_1991, title={Molecular Dynamics in Restricted Geometries}, volume={113}, DOI={10.1021/ja00001a600}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleBook ReviewsCite this: J. Am. Chem. Soc. 1991, 113, 1, 387–388Publication Date (Print):January 1, 1991Publication History Published online7 July 2004Published inissue 1 January 1991https://doi.org/10.1021/ja00001a600RIGHTS & PERMISSIONSArticle Views41Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (318 KB) Get e-Alerts Get e-Alerts}, number={1}, journal={Journal of the American Chemical Society}, author={Gubbins, Keith}, year={1991}, month={Jan}, pages={387} }
 @article{chalam_gubbins_de miguel_rull_1991, title={Molecular Simulation of a Model Liquid Crystal: Bulk and Confined Fluid}, volume={7}, ISSN={0892-7022}, journal={Molecular Simulation}, author={Chalam, M.K. and Gubbins, K.E. and de Miguel, E. and Rull, L.F.}, year={1991}, pages={357–385} }
 @article{rhykerd_tan_pozhar_gubbins_1991, title={Properties of simple fluids in carbon micropores}, volume={87}, ISSN={0956-5000 1364-5455}, url={http://dx.doi.org/10.1039/ft9918702011}, DOI={10.1039/ft9918702011}, abstractNote={We report a study of the equilibrium properties and self-diffusion coefficients for simple Lennard-Jones fluids in carbon micropores that have parallel walls. The fluid parameters are chosen to model methane. Equilibrium properties are calculated using non-local density functional theory, together with grand canonical Monte Carlo simulation. We also study diffusion rates using molecular dynamics simulations, as a function of the pore width, temperature and pressure of the bulk gas. Most of the calculations are for unstructured walls, but comparison is made with results for structured walls. We also introduce a new kinetic theory equation for highly inhomogeneous fluids.}, number={13}, journal={Journal of the Chemical Society, Faraday Transactions}, publisher={Royal Society of Chemistry (RSC)}, author={Rhykerd, Charles and Tan, Ziming and Pozhar, Liudmila A. and Gubbins, Keith E.}, year={1991}, pages={2011} }
 @inbook{tan_gubbins_1991, title={Theory of Adsorption in Micropores}, ISBN={9780444885692}, ISSN={0167-2991}, url={http://dx.doi.org/10.1016/s0167-2991(08)61305-1}, DOI={10.1016/s0167-2991(08)61305-1}, abstractNote={We test three theories for adsorption and capillary condensation in pores against computer simulation results. They are the Kelvin equation, and two forms of density functional theory, the local density approximation (LDA) and the (nonlocal) smoothed density approximation (SDA); all three theories are of potential use in determining pore size distributions for mesoporous solids, while the LDA and SDA can also be applied to microporous materials and to surface area determination. The SDA is found to be the most accurate theory, and has a much wider range of validity than the other two. The SDA is used to study the adsorption of methane and methane-ethane mixtures on models of porous carbon in which the pores are slit-shaped. We find that an optimum pore size and gas pressure exists that maximizes the excess adsorption for methane. For methane-ethane mixtures we show the variation of selectivity with pore size and temperature.}, booktitle={Characterization of Porous Solids II, Proceedings of the IUPAC Symposium (COPS 11)}, publisher={Elsevier}, author={Tan, Ziming and Gubbins, Keith E.}, year={1991}, pages={21–30} }
 @inbook{gubbins_1991, series={Perspectives in Chemical Engineering: Research and Education}, title={Thermodynamics}, volume={16}, booktitle={Advances in Chemical Engineering}, publisher={Academic Press}, author={Gubbins, K.E.}, editor={Colton, C.K.Editor}, year={1991}, pages={125–154}, collection={Perspectives in Chemical Engineering: Research and Education} }
 @article{walsh_gubbins_1990, title={A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores}, volume={94}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100375a065}, DOI={10.1021/j100375a065}, abstractNote={The Wertheim thermodynamic perturbation theory (TPT), rigorously derived for molecules whose cores are made up of tangent hard spheres, is modified here for molecules in which the spheres overlap. The modified expression is derived by equating the second virial coefficient of TPT with that of scaled particle theory (SPT). By use of this approach, the number of spheres per molecule in the TPT is interpreted as an effective number of spheres. The effective number of spheres per molecule is then calculated from the shape factor of scaled particle theory (α), which depends on molecular geometry alone. The modified TPT is compared with published computer simulation results, and good agreement is found}, number={12}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Walsh, John M. and Gubbins, Keith E.}, year={1990}, month={Jun}, pages={5115–5120} }
 @article{tan_gubbins_1990, title={Adsorption in carbon micropores at supercritical temperatures}, volume={94}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100378a079}, DOI={10.1021/j100378a079}, abstractNote={Nonlocal density functional theory and grand canonical Monte Carlo simulations are used to investigate the adsorption behavior of gases of simple spherical molecules in model carbon micropores at temperatures above the critical value for the gas. In most of the calculations the parameters are chosen to model methane as the adsorbed gas, but some calculations are reported for a model of ethylene. The excess adsorption isotherms (which measure the increased density in the pore, relative to that of the bulk fluid) show a maximum at a particular value of the bulk gas density (pressure). Near the capillary critical temperature these maxima have a cusplike nature, similar to that observed experimentally}, number={15}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Tan, Ziming. and Gubbins, Keith E.}, year={1990}, month={Jul}, pages={6061–6069} }
 @article{matsumoto_gubbins_1990, title={Hydrogen bonding in liquid methanol}, volume={93}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.459076}, DOI={10.1063/1.459076}, abstractNote={Molecular-dynamics simulations of liquid methanol have been carried out at two temperatures (T=300 and 200 K) to investigate the dynamics of hydrogen bonding. The mean lifetime of hydrogen bonds (defined in terms of a time-averaged pair energy) is calculated and found to be 5–7 ps at 300 K, through the results depend on the averaging time used in the hydrogen bond definition. At 200 K the lifetime becomes much longer, by one order of magnitude or more. A bonding state is defined for each molecule according to the number of hydrogen bonds, and the mean lifetime of the states and the rate constants of transition between states are calculated. Molecules with two hydrogen bonds have much longer lifetimes than expected from the assumption that forming and breaking of hydrogen bonds occur randomly. Bonding autocorrelation and state autocorrelation functions are calculated, which enable us to have another definition of lifetimes and to discuss the way in which local diffusion occurs near molecules.}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Matsumoto, M. and Gubbins, K. E.}, year={1990}, month={Aug}, pages={1981–1994} }
 @article{peterson_heffelfinger_gubbins_van swol_1990, title={Layering transitions in cylindrical pores}, volume={93}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.459516}, DOI={10.1063/1.459516}, abstractNote={We report grand canonical Monte Carlo simulations and nonlocal density functional theory results for layering transitions that take place in a smooth cylindrical pore with strong fluid–wall interactions. For a pore with a radius of seven molecular diameters and a temperature below the bulk fluid triple point temperature the adsorption isotherms exhibit three distinct layering transitions ending in capillary condensation. The growth of the first layering in the simulation appears supercritical with respect to the layering critical point, but the subsequent layers appear to be true (first-order) transitions. In addition to the layering transitions we also present evidence for a quasi-two-dimensional freezing transition. That is, we observed the first adsorbed layer undergo a transition to a frustrated crystalline state prior to the next layering transition. Finally, for an adsorption isotherm at the bulk triple point there is no evidence for any first-order transitions, indicating that for our system the critical temperature associated with each layering transition does not exceed the bulk triple point temperature.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Peterson, Brian K. and Heffelfinger, Grant S. and Gubbins, Keith E. and van Swol, Frank}, year={1990}, month={Jul}, pages={679–685} }
 @article{de miguel_rull_chalam_gubbins_1990, title={Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation}, volume={71}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268979000102451}, DOI={10.1080/00268979000102451}, abstractNote={The Gibbs-ensemble Monte Carlo simulation method is used to predict the liquid-vapour coexistence of a fluid whose molecules interact with a cut and shifted Gay-Berne pair potential with elongation κ = 3 and well-depth ratio κ′ = 5. From these simulation results we estimate the temperature, density and pressure at the critical point to be kT c/eo = 0·489 ± 0·005, ρcσ3 o = 0·096 ± 0·004, p cσ3 o/eo = 0·0138 ± 0·0014. We also present evidence of the existence of the vapour-isotropic-liquid-solid triple point. Comparison with the density-functional approximation shows that this theoretical method predicts coexistence and critical temperatures that are too low.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={de Miguel, Enrique and Rull, Luis F. and Chalam, Manoj K. and Gubbins, Keith E.}, year={1990}, month={Dec}, pages={1223–1231} }
 @article{gubbins_1990, title={Molecular Adsorption in Micropores}, volume={86}, journal={Chemical Engineering Progress}, author={Gubbins, K.E.}, year={1990}, month={Aug}, pages={42–44} }
 @article{chapman_gubbins_jackson_radosz_1990, title={New reference equation of state for associating liquids}, volume={29}, ISSN={0888-5885 1520-5045}, url={http://dx.doi.org/10.1021/ie00104a021}, DOI={10.1021/ie00104a021}, abstractNote={An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due to chain formation), and association (increment due to association). This equation of state has been developed by extending Wertheim’s theory obtained from a resummed cluster expansion. Pure component molecules are characterized by segment diameter, segment-segment interaction energy, for example, Lennard-Jones u and E, and chain length expressed as the number of segments. There are also two association parameters, the association energy and volume, characteristic of each site-site pair. The agreement with molecular simulation data is shown to be excellent at all the stages of development for associating spheres, mixtures of associating spheres, and nonassociating chains. The model has been shown to reproduce experimental phase equilibrium data for a few selected real pure compounds.}, number={8}, journal={Industrial & Engineering Chemistry Research}, publisher={American Chemical Society (ACS)}, author={Chapman, Walter G. and Gubbins, Keith E. and Jackson, George and Radosz, Maciej}, year={1990}, month={Aug}, pages={1709–1721} }
 @article{tan_marconi_van swol_gubbins_1989, title={Hard‐sphere mixtures near a hard wall}, volume={90}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.455828}, DOI={10.1063/1.455828}, abstractNote={We report a study of hard-sphere mixtures of different sizes near a hard wall using both the Monte Carlo method and density functional theory. The theory is based on a semiempirical free-energy functional for an inhomogeneous hard-sphere mixture and is similar to that developed by Tarazona for pure hard-sphere fluids. Comparison between the theoretical results and the simulations for the density profiles of both species and the mole fraction profile shows that the present theory is capable of describing the structure of hard-sphere mixtures against a hard wall up to a size ratio, R≡σ2/σ1, of about 3. For R values greater than 3 the theory gives some discrepancies for densities very close to the wall.}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tan, Ziming and Marconi, Umberto Marini Bettolo and van Swol, Frank and Gubbins, Keith E.}, year={1989}, month={Apr}, pages={3704–3712} }
 @article{heffelfinger_tan_gubbins_marconi_swol_1989, title={Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory}, volume={2}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927028908034612}, DOI={10.1080/08927028908034612}, abstractNote={Abstract We report simulation results for binary Lennard-Jones mixtures in narrow cylindrical pores. The parameters are chosen to model an Ar-Kr mixture in a carbon dioxide pore. We focus on capillary condensation and locate this transition directly via a molecular dynamics simulation of two-phase coexistence. The chemical potentials in the pore are obtained via the particle insertion method. The latter results are used in a subsequent grand canonical Monte Carlo simulation in order to determine the bulk pressure, density and composition. We report density profiles and phase diagrams and compare the results with the local version of mean field density functional theory predictions for the same model. The simulation results for a mixture in which we neglect the size difference between Ar and Kr are compared with the non-local theory.}, number={4-6}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Heffelfinger, Grant S. and Tan, Ziming and Gubbins, Keith E. and Marconi, Umberto Marini Bettolo and Swol, Frank Van}, year={1989}, month={Feb}, pages={393–411} }
 @article{jackson_gubbins_1989, title={Mixtures of associating spherical and chain molecules}, volume={61}, ISSN={1365-3075 0033-4545}, url={http://dx.doi.org/10.1351/pac198961061021}, DOI={10.1351/pac198961061021}, abstractNote={Abstract}, number={6}, journal={Pure and Applied Chemistry}, publisher={Walter de Gruyter GmbH}, author={Jackson, George and Gubbins, Keith E.}, year={1989}, month={Jan}, pages={1021–1026} }
 @article{gubbins_panagiotopouilos_1989, title={Molecular Simulation}, volume={85}, journal={Chemical Engineering Progress}, author={Gubbins, K.E. and Panagiotopouilos, A.Z.}, year={1989}, pages={23–27} }
 @misc{gubbins_1989, title={Molecular Thermodynamics of Nonideal Fluids by L.L. Lee}, volume={23}, number={4}, journal={Chemical Engineering Education}, author={Gubbins, Keith}, year={1989}, pages={260} }
 @article{chan_gubbins_henderson_blum_1989, title={Monte Carlo and simple theoretical calculations for ion-dipole mixtures}, volume={66}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978900100141}, DOI={10.1080/00268978900100141}, abstractNote={The mixture of charged hard spheres and dipolar hard spheres is the simplest extension of the primitive model of an electrolyte. Only a few theoretical calculations are available. Here, we report the first computer simulations for this system. The simulation calculations were performed on the Cornell super-computer with the long-range coulombic forces calculated using an Ewald resummation technique. Also, a hybrid theory based on perturbation theory, but with the high-order terms estimated from the mean spherical approximation, is developed and compared with the simulation results. Where possible, comparison with recent reference hypernetted chain results is also made.}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Chan, Kwong-Yu and Gubbins, Keith E. and Henderson, Douglas and Blum, Lesser}, year={1989}, month={Feb}, pages={299–316} }
 @article{chapman_gubbins_jackson_radosz_1989, title={SAFT: Equation-of-state solution model for associating fluids}, volume={52}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(89)80308-5}, DOI={10.1016/0378-3812(89)80308-5}, abstractNote={An equation-of-state model has been developed for predicting phase equilibria, based on the Statistical Associating Fluid Theory (SAFT). The agreement with molecular simulation data has been found to be excellent at all the stages of model development; for associating spheres, mixtures of associating spheres, and non-associating chains. The model has been shown to reproduce experimental phase equilibrium data for a few selected real pure compounds.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Chapman, W.G. and Gubbins, K.E. and Jackson, G. and Radosz, M.}, year={1989}, month={Dec}, pages={31–38} }
 @article{gubbins_1989, title={The Future of Thermodynamics}, volume={85}, number={2}, journal={Chemical Engineering Progress}, author={Gubbins, K.E.}, year={1989}, pages={38–49} }
 @article{gubbins_1989, title={The Role of Computer Simulation in Studying Fluid Phase Equilibria}, volume={2}, ISSN={0892-7022 1029-0435}, url={http://dx.doi.org/10.1080/08927028908034604}, DOI={10.1080/08927028908034604}, abstractNote={Abstract Computer simulations provide a method for studying mixtures in which the intermolecular forces are precisely defined. They can be used to study specific systems, where laboratory experiments may be too costly, time consuming, or difficult, or to develop better theoretical equations of state. In this paper we first review some of the most promising methods for studying phase equilibria in fluid mixtures. These can be divided into direct methods, which simulate the two-phase system itself, and indirect methods in which the chemical potential of a homogeneous phase is determined. Examples of the use of each of these approaches given, including the determination of vapour-liquid equilibria for binary mixtures and of the properties of dilute solutions. This is followed by an application in which the objective is to develop a better equation of state for polar and associated fluids. Here, computer simulation is used to develop a more suitable reference term in the equation of state for such fluids.}, number={4-6}, journal={Molecular Simulation}, publisher={Informa UK Limited}, author={Gubbins, Keith E.}, year={1989}, month={Feb}, pages={223–252} }
 @article{cooney_thompson_gubbins_1989, title={Virial coefficients for the hard oblate spherocylinder fluid}, volume={66}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978900100861}, DOI={10.1080/00268978900100861}, abstractNote={(1989). Virial coefficients for the hard oblate spherocylinder fluid. Molecular Physics: Vol. 66, No. 6, pp. 1269-1272.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Cooney, W.R. and Thompson, S.M. and Gubbins, K.E.}, year={1989}, month={Apr}, pages={1269–1272} }
 @article{heffelfinger_van swol_gubbins_1988, title={Adsorption hysteresis in narrow pores}, volume={89}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.455610}, DOI={10.1063/1.455610}, abstractNote={We present molecular dynamics computer simulation results for adsorption hysteresis in a cylindrical pore. The adsorption is examined by inducing pore filling and emptying by changing the pore length at constant number of particles. By calculating the full density profile of the fluid in the pore, one can observe both processes. Hysteresis, overshooting the thermodynamic transition, is observed for both pore filling and emptying. That is, we observe metastable one-phase states on either side of the transition. The end of the gas branch (pore filling) is signaled by the growth of an unduloid, resulting in the formation of a biconcave lens of liquid, while the end of the liquid branch (pore emptying) occurs by the formation of a bubble. However, the latter appears to be an artifact of the lack of pore ends in the model. In the presence of pore ends, the bubble formation is expected to be preempted by the receding of the meniscus.}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Heffelfinger, Grant S. and van Swol, Frank and Gubbins, Keith E.}, year={1988}, month={Oct}, pages={5202–5205} }
 @inproceedings{van swol_gubbins_1988, title={Capillary Condensation of Pure Fluids and Binary Mixtures in Narrow Pores}, booktitle={Proceedings of the International Symposium on Thermodynamics in Chemical Engineering and Industry}, author={Van Swol, F. and Gubbins, K.E.}, year={1988} }
 @article{heffelfinger_tan_gubbins_marini bettolo marconi_van swol_1988, title={Fluid mixtures in narrow cylindrical pores: Computer simulation and theory}, volume={9}, ISSN={0195-928X 1572-9567}, url={http://dx.doi.org/10.1007/bf01133272}, DOI={10.1007/bf01133272}, number={6}, journal={International Journal of Thermophysics}, publisher={Springer Nature}, author={Heffelfinger, G. S. and Tan, Z. and Gubbins, K. E. and Marini Bettolo Marconi, U. and van Swol, F.}, year={1988}, month={Nov}, pages={1051–1060} }
 @article{shing_gubbins_lucas_1988, title={Henry constants in non-ideal fluid mixtures}, volume={65}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978800101731}, DOI={10.1080/00268978800101731}, abstractNote={Infinite-dilution chemical potentials (or Henry's constants) of highly non-ideal binary Lennard-Jones mixtures were calculated using Widom's test particle method in the canonical and Kirkwood's charging method in the isothermal-isobaric ensemble. For large solutes at high densities, the results were significantly different from previous values obtained using the umbrella sampling test-particle method in the canonical ensemble. The difference can be attributed to the much more severe system size dependence of the canonical ensemble for large solutes using umbrella sampling methods. Simulations were carried out at a variety of temperatures and densities for infinitely dilute mixtures with C ≡ e AB /e BB ⩽ 2 and D ≡ (σ AB /σ BB )3 ⩽ 3·5 (Here e and σ are the Lennard-Jones energy and size parameters, A and B refer to the solute and solvent respectively.) It was found that the test particle method is applicable to mixtures at reduced density ρ* ≡ ρσ3 BB ⩽ 0·5 with C ⩽ 2 and D ⩽ 3·5. For higher densities and/or...}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Shing, K.S. and Gubbins, K.E. and Lucas, K.}, year={1988}, month={Dec}, pages={1235–1252} }
 @article{peterson_gubbins_heffelfinger_marini bettolo marconi_van swol_1988, title={Lennard‐Jones fluids in cylindrical pores: Nonlocal theory and computer simulation}, volume={88}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.454434}, DOI={10.1063/1.454434}, abstractNote={We present adsorption isotherms, phase diagrams, and density profiles for a Lennard-Jones fluid confined to a cylindrical pore. In particular, we concentrate on the gas–liquid transition in the pore (capillary condensation). We compare simulations for a series of radii and different temperatures with mean field density functional theory (MFT). Two forms of MFT are considered, the simple local density approximation (LDA) and Tarazona’s nonlocal or smoothed density approximation (SDA). We find that the SDA provides a quite accurate description of fluid structure in the pore and that it produces phase diagrams in good agreement with the simulation data. For larger radii and temperatures T/Tc≳0.6 the SDA shows steep rises in adsorption close to the transition. This strongly affects the shape of the coexistence curve in the T, ρ̄ plane. Here ρ̄ is defined as the average density inside the pore. This behavior is confirmed by the simulation. In contrast, LDA gives a poor representation of the fluid structure and this underlies the failure to reproduce the phase diagrams and adsorption isotherms found with SDA or simulation. For extremely small radii (R*≈1) the simulation adsorption isotherms are smooth, and for not too low a temperature they are accurately described by an approach which starts from the potential distribution theorem and uses perturbation theory for the true one-dimensional fluid.}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Peterson, Brian K. and Gubbins, Keith E. and Heffelfinger, Grant S. and Marini Bettolo Marconi, Umberto and van Swol, Frank}, year={1988}, month={May}, pages={6487–6500} }
 @article{jackson_chapman_gubbins_1988, title={Phase equilibria of associating fluids}, volume={65}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978800100821}, DOI={10.1080/00268978800100821}, abstractNote={The effect of molecular associations on the phase coexistence properties of fluids with one or two directional, attractive centres is investigated. The individual molecules are represented by hard-sphere repulsive cores with off-centre, square-well attractive sites. Such a system’s thermodynamic properties can be calculated by using expressions based on a theory recently proposed by Wertheim. Isothermal-isobaric Monte Carlo simulations of hard-sphere fluids with one or two attractive sites are shown to be in good agreement with the results of the theory. In order to study the system’s phase equilibria using the theory, a simple van der Waals mean-field term is added to account for the dispersion forces. The critical points and phase equilibria of the associating fluids are determined for various values of the strength and range of the attractive site. Furthermore, results are presented for the degree of association in the gas and liquid phases along the vapour pressure curve. The theory can treat fluids with strong hydrogen-bonding associations such as those found in the carboxylic acids, the aliphatic alcohols, hydrogen fluoride, water etc.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Jackson, George and Chapman, Walter G. and Gubbins, Keith E.}, year={1988}, month={Sep}, pages={1–31} }
 @article{chapman_jackson_gubbins_1988, title={Phase equilibria of associating fluids}, volume={65}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978800101601}, DOI={10.1080/00268978800101601}, abstractNote={As a continuation of our work on spherical associating molecules, we have derived expressions for changes in the thermodynamic properties due to association in mixtures of molecules with multiple bonding sites. The equations are written in terms of a hard-core reference whose pair distribution function is known. In practise, the hard-sphere reference mixture is the easiest to use. A reference system of homonuclear chains is examined in order to account for asymmetries in molecular shape; chains are constructed by bonding equal-sized spheres together. An equation of state for hard-sphere chains is obtained which is in good agreement with recent simulation data. Expressions for mixtures of homonuclear chains of different sizes are also presented. The approach is extended to examine associating chain molecules with multiple bonding sites. The phase equilibria of non-associating chains, and of associating chains with one or two bonding sites are determined. In this study, the separate effects of molecular ass...}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Chapman, Walter G. and Jackson, George and Gubbins, Keith E.}, year={1988}, month={Dec}, pages={1057–1079} }
 @article{jackson_chapman_gubbins_1988, title={Phase equilibria of associating fluids of spherical and chain molecules}, volume={9}, ISSN={0195-928X 1572-9567}, url={http://dx.doi.org/10.1007/bf00503243}, DOI={10.1007/bf00503243}, number={5}, journal={International Journal of Thermophysics}, publisher={Springer Nature}, author={Jackson, G. and Chapman, W. G. and Gubbins, K. E.}, year={1988}, month={Sep}, pages={769–779} }
 @article{gubbins_clancy_1987, title={A cost-benefit analysis of the industrial use of a phase equilibria prediction model based on the perturbation theory}, volume={38}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(87)90011-2}, DOI={10.1016/0378-3812(87)90011-2}, number={1-2}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Gubbins, K.E. and Clancy, P.}, year={1987}, month={Jan}, pages={195–197} }
 @inproceedings{peterson_walton_gubbins_1987, title={Fluid Behavior in Micropores}, booktitle={Proceedings of the Second International Conference on Fundamentals of Adsorption}, publisher={Engineering Foundation}, author={Peterson, B.K. and Walton, J.P.R.B. and Gubbins, K.E.}, year={1987}, pages={463–471} }
 @article{tan_swol_gubbins_1987, title={Lennard-Jones mixtures in cylindrical pores}, volume={62}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978700102921}, DOI={10.1080/00268978700102921}, abstractNote={We report mean field density functional theory results for Lennard-Jones mixtures in straight cylindrical pores. The interaction parameters were chosen to model argon-krypton. We present density profiles, adsorption isotherms and phase diagrams and discuss the effects of temperature and pore size on capillary condensation.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Tan, Ziming and Swol, Frank Van and Gubbins, Keith E.}, year={1987}, month={Dec}, pages={1213–1224} }
 @article{heffelfinger_van swol_gubbins_1987, title={Liquid-vapour coexistence in a cylindrical pore}, volume={61}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978700101861}, DOI={10.1080/00268978700101861}, abstractNote={We report molecular dynamics calculations of a Lennard-Jones fluid in a cylindrical pore. Following a temperature quench the fluid spontaneously phase-separates into a liquid-like region and a gas-like region. The two regions are separated by a hemispherical meniscus. The capillary condensation is located for two temperatures via a calculation of the chemical potential of the two-phase system. Coexistence disappears when the temperature is raised to kTϵ = 1·0, indicating the existence of a capillary critical point.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Heffelfinger, Grant S. and van Swol, Frank and Gubbins, Keith E.}, year={1987}, month={Aug}, pages={1381–1390} }
 @article{chapman_gubbins_joslin_gray_1987, title={Mixtures of polar and associating molecules}, volume={59}, ISSN={1365-3075 0033-4545}, url={http://dx.doi.org/10.1351/pac198759010053}, DOI={10.1351/pac198759010053}, abstractNote={Abstract}, number={1}, journal={Pure and Applied Chemistry}, publisher={Walter de Gruyter GmbH}, author={Chapman, W. G. and Gubbins, Keith E. and Joslin, C. G. and Gray, C. G.}, year={1987}, month={Jan}, pages={53–60} }
 @article{peterson_gubbins_1987, title={Phase transitions in a cylindrical pore}, volume={62}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978700102151}, DOI={10.1080/00268978700102151}, abstractNote={We report adsorption isotherms for a Lennard-Jones fluid confined in a cylindrical pore with attractive walls at temperatures above the wetting temperature. A low temperature isotherm exhibited two branches with metastable states and hysteresis. The grand potential of the system was calculated and the thermodynamic transition between the two branches of the isotherm was found. This transition is shifted to lower pressures than the bulk transition; the Kelvin equation was found not to predict accurately the shift. A higher temperature isotherm, still below the bulk critical point, was continuous and reversible and no hysteresis was found. This confirms the existence of a capillary critical point for the confined fluid. The mean field density functional theory which has been used to study confined fluids is found to give the correct qualitative features of the phase behaviour, in agreement with other studies.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Peterson, Brian K. and Gubbins, Keith E.}, year={1987}, month={Sep}, pages={215–226} }
 @article{eggebrecht_gubbins_thompson_1987, title={The liquid–vapor interface of simple polar fluids. I. Integral equation and perturbation theories}, volume={86}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.452127}, DOI={10.1063/1.452127}, abstractNote={The structure and surface tension of the liquid–vapor interface of a polar fluid are investigated using integral equation and perturbation theories. A recently introduced integro-differential equation and a perturbation theory are employed to determine the extent to which purely multipolar anisotropies in the pair potential induce orientational ordering. Both of these theories agree that orientational ordering can be induced at the liquid–vapor interface by purely multipolar anisotropies in the intermolecular potential. The Yvon–Born–Green equation and the virial equation for the surface tension are written in terms of the spherical harmonic coefficients of the one and two particle distributions, and simple expressions are obtained for the density profile and the anisotropic contribution to the surface tension for molecular models of multipolar symmetry. The density profiles, density-orientation profiles, surface thickness, and surface tension are calculated for the Stockmayer fluid for a range of temperatures and dipole moments.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Eggebrecht, J. and Gubbins, K. E. and Thompson, S. M.}, year={1987}, month={Feb}, pages={2286–2298} }
 @article{eggebrecht_thompson_gubbins_1987, title={The liquid–vapor interface of simple polar fluids. II. Computer simulation}, volume={86}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.452128}, DOI={10.1063/1.452128}, abstractNote={The molecular dynamics method is used to study the liquid–vapor interface of the Stockmayer fluid. We compare our results for the singlet density-orientation distribution function and surface tension with the predictions of integral equation and perturbation theory. We find that at low temperature and high moment conditions, dipolar orientations in the interfacial region parallel to the surface are more probable. The pressure tensor, mean squared force, and mean squared torque are also determined as functions of position with respect to the interface. Directional anisotropy in the mobility of particles in the vicinity of the surface is found by decomposing the mean squared displacements into components parallel and perpendicular to the interfacial plane.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Eggebrecht, J. and Thompson, S. M. and Gubbins, K. E.}, year={1987}, month={Feb}, pages={2299–2308} }
 @article{joslin_gray_chapman_gubbins_1987, title={Theory and simulation of associating liquid mixtures. II}, volume={62}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978700102621}, DOI={10.1080/00268978700102621}, abstractNote={We present the generalization of Wertheim's theory of associated fluids to multicomponent liquid mixtures. For a model binary fluid mixture with site-site coulombic interactions, the theory yields results in excellent agreement with Monte Carlo simulations. The simulations also provide pair distribution functions.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Joslin, C.G. and Gray, C.G. and Chapman, W.G. and Gubbins, K.E.}, year={1987}, month={Nov}, pages={843–860} }
 @article{lee_telo da gama_gubbins_1986, title={A microscopic theory for spherical interfaces: Liquid drops in the canonical ensemble}, volume={85}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.451627}, DOI={10.1063/1.451627}, abstractNote={We have studied the interfacial properties of droplets of (cutoff and shifted) Lennard-Jones fluids in the canonical ensemble, using mean field theory. We have examined the effects of system size, overall density (supersaturation) and temperature on the density profiles, density and pressure at the center of the droplet, and surface tension. The numerical accuracy of the theory was tested by extensive comparisons of the results with the molecular dynamics simulations of Thompson et al. Good agreement was found. We have used the theory to calculate the energy of formation of a droplet and the stability temperature Ts for droplet formation as a function of the system size and overall density. We find Ts to be lower than the coexistence temperature for the planar surface, and to fall as the drop size falls.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lee, D. J. and Telo da Gama, M. M. and Gubbins, K. E.}, year={1986}, month={Jul}, pages={490–499} }
 @article{telo da gama_gubbins_1986, title={Adsorption and orientation of amphiphilic molecules at a liquid-liquid interface}, volume={59}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978600102031}, DOI={10.1080/00268978600102031}, abstractNote={A generalized van der Walls theory for non-uniform molecular fluids was applied to the (A-rich, B-rich) liquid-liquid interface of a ternary mixture (A, B, C) with one amphiphilic component (C). We have calculated the surface tension, adsorption and density-orientation profiles at the interface at fixed temperature T and pressure p, over the whole range of concentration of C in the two liquid phase region. At fixed pressure this region terminates at a triple point at low T and at a plait point at higher T. The surface tension decreases with the concentration of C and tends to zero as the plait point is approached. At the triple point the surface tension is finite but can be very low. As p and T are varied this interface can exhibit a wetting transition. The dependence of the interfacial properties on the parameters characterizing the potentials (especially those involving C) has been investigated.}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Telo da Gama, M.M. and Gubbins, K.E.}, year={1986}, month={Oct}, pages={227–239} }
 @article{peterson_walton_gubbins_1986, title={Fluid behaviour in narrow pores}, volume={82}, ISSN={0300-9238}, url={http://dx.doi.org/10.1039/f29868201789}, DOI={10.1039/f29868201789}, abstractNote={The behaviour of a Lennard-Jones fluid confined within a straight cylindrical pore has been studied using mean-field theory. The fluid potential parameters were chosen to model argon, and a range of wall–fluid parameters, including values approximating carbon dioxide and graphite walls, was investigated. We calculated the density profile and grand potential of the fluid, and examined the effect of varying the pore radius, pressure, temperature, and strength of the wall–fluid forces on these properties, and especially on the gas–liquid phase transitions that occur. We found that the gas–liquid transition occurs at pressures below the bulk fluid vapour pressure in all cases studied. For a fixed temperature, when the pore radius is decreased the gas–liquid coexistence curve ends in a critical point, as has been observed for fluids between parallel plates. The strength of the wall–fluid forces had a dramatic effect on the phase diagram, changing both the range of pore sizes in which phase transitions occur, and the effect of temperature on them.}, number={10}, journal={Journal of the Chemical Society, Faraday Transactions 2}, publisher={Royal Society of Chemistry (RSC)}, author={Peterson, Brian K. and Walton, Jeremy P. R. B. and Gubbins, Keith E.}, year={1986}, pages={1789} }
 @article{luckas_lucas_deiters_gubbins_1986, title={Integrals over pair- and triplet-correlation functions for the Lennard-Jones (12–6)-fluid}, volume={57}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978600100191}, DOI={10.1080/00268978600100191}, abstractNote={New interpolation equations are given for some typical integrals over pair- and triplet-correlation functions of a Lennard-Jones (12–6)-fluid. These integrals extend over a large region of states and can easily be differentiated with respect to density and temperature. The integrals over the triplet-correlation function were simulated in Monte Carlo calculations, thus avoiding the use of the superposition approximation. The performance of this approximation is briefly discussed.}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Luckas, M. and Lucas, K. and Deiters, U. and Gubbins, K.E.}, year={1986}, month={Feb}, pages={241–253} }
 @article{shreve_walton_gubbins_1986, title={Liquid drops of polar molecules}, volume={85}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.451111}, DOI={10.1063/1.451111}, abstractNote={We report a molecular dynamics study of liquid drops composed of Stockmayer molecules. We calculate density profiles, the density-orientation profiles, liquid and vapor pressures, the Irving–Kirkwood (IK) pressure tensor, surface tensions, the positions of surfaces of tension, and Tolman’s length δ. In the process of performing these calculations we present a novel computational method for the IK pressure tensor for inhomogeneous molecular fluids that is derived from stress arguments. The effects of curvature on the vapor–liquid interface of a Stockmayer fluid are discussed at a qualitative level.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Shreve, A. P. and Walton, J. P. R. B. and Gubbins, K. E.}, year={1986}, month={Aug}, pages={2178–2186} }
 @inbook{gubbins_1986, title={Molecular Orientation at the Free Liquid Surface}, booktitle={Fluid Interfacial Phenomena}, publisher={Wiley}, author={Gubbins, K.E.}, editor={Croxton, C.A.Editor}, year={1986}, pages={469–521} }
 @article{gubbins_1986, title={Phase Transitions in Adsorbed Layers – General Discussion}, volume={82}, DOI={10.1039/F29868201817}, abstractNote={The first page of this article is displayed as the abstract.}, number={10}, journal={Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics}, author={Gubbins, K.E.}, year={1986}, pages={1817–1869} }
 @article{charos_clancy_gubbins_1986, title={The Representation of Highly Non-Ideal Phase Equilibria Using Computer Graphics}, volume={20}, journal={Chemical Engineering Education}, author={Charos, G.N. and Clancy, P. and Gubbins, K.E.}, year={1986}, pages={88–91} }
 @article{chapman_gubbins_joslin_gray_1986, title={Theory and simulation of associating liquid mixtures}, volume={29}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(86)85033-6}, DOI={10.1016/0378-3812(86)85033-6}, abstractNote={We present a theory for mixtures in which molecular association occurs, and apply it to binary mixtures of components A and B in which AB dimers are formed, but there is no AA or BB dimerization. The theory, which is an extension to mixtures of one recently proposed by Wertheim, is based on a resummed cluster expansion. The attractive sites within the molecules are modeled by off-center point charges in a dipolar symmetry. The effect of these attractive sites on the concentration of dimers and thermodynamic excess functions is studied. Monte Carlo computer simulations are carried out for the model fluid, and the results are compared with the theory. Excellent agreement is found. The theory describes the main physical effects present in a prototype mixture of this type, chloroform-acetone.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Chapman, W.G. and Gubbins, K.E. and Joslin, C.G. and Gray, C.G.}, year={1986}, month={Oct}, pages={337–346} }
 @article{lee_telo da gama_gubbins_1985, title={Adsorption and surface tension reduction at the vapor-liquid interface}, volume={89}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100254a041}, DOI={10.1021/j100254a041}, abstractNote={Etudes de l'interface liquide-vapeur d'un melange de composants A et B, ou A est le solvant liquide et B est le solute volatil (souvent hypercritique), a l'aide de la methode de simulation de dynamique moleculaire (DM) et de la theorie du champ moyen (TCM). Dans de tels melanges le composant volatile B est souvent fortement adsorbe sur la surface, ce qui entraine une forte reduction de la tension superficielle. Calcul a l'aide de DM des profils de densite, de l'adsorption et de la tension superficielle pour de tels melanges composes de molecules de Lennard-Jones et comparaisons des resultats avec ceux obtenus par TCM}, number={8}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Lee, D. J. and Telo da Gama, M. M. and Gubbins, Keith E.}, year={1985}, month={Apr}, pages={1514–1519} }
 @article{golnaraghi_clancy_gubbins_1985, title={Improvements in the Teaching of Staged Operations}, volume={19}, number={3}, journal={Chemical Engineering Education}, author={Golnaraghi, M. and Clancy, P. and Gubbins, K.E.}, year={1985}, month={Jul}, pages={132–135} }
 @article{gray_joslin_venkatasubramanian_gubbins_1985, title={Induction effects in fluid mixtures of dipolar-quadrupolar polarizable molecules}, volume={54}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978500100901}, DOI={10.1080/00268978500100901}, abstractNote={We generalize Wertheim's 1-R renormalized perturbation theory for polar, polarizable fluids to mixtures in which the molecules possess dipoles and quadrupoles. The theory is used to calculate thermodynamic excess functions and phase equilibria for a variety of model mixtures, and comparisons with experiment are made for three binary mixtures. The results demonstrate the importance of accounting for many-body induction effects and for anisotropy of the polarizability. The additional induction effects due to the presnce of the quadrupole are appreciable provided one or more of the molecular species in the mixture possesses a dipole, but are small otherwise.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Joslin, C.G. and Venkatasubramanian, V. and Gubbins, K.E.}, year={1985}, month={Apr}, pages={1129–1148} }
 @misc{gubbins_1985, edition={3rd}, title={Liquids and Liquid Mixtures, 3rd Edition By J. S. Rawlinson and F. L. Swinton}, volume={20}, number={2}, journal={Chemical Engineering Education}, author={Gubbins, Keith}, year={1985}, month={Apr}, pages={77} }
 @article{peterson_walton_gubbins_1985, title={Microscopic studies of fluids in pores: Computer simulation and mean-field theory}, volume={6}, ISSN={0195-928X 1572-9567}, url={http://dx.doi.org/10.1007/bf00500331}, DOI={10.1007/bf00500331}, number={6}, journal={International Journal of Thermophysics}, publisher={Springer Nature}, author={Peterson, B. K. and Walton, J. P. R. B. and Gubbins, K. E.}, year={1985}, month={Nov}, pages={585–593} }
 @article{joslin_gray_gubbins_1985, title={Renormalized perturbation theory for dipolar and quadrupolar polarizable liquids}, volume={54}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978500100891}, DOI={10.1080/00268978500100891}, abstractNote={We derive the equations which determine the free energy, and other thermodynamic and structural properties, including the high-frequency dielectric constant, of a dipolar-quadrupolar polarizable liquid at the second level of renormalized perturbation theory (2-RPT). Our treatment is non-graphical and is based on simple arguments from electrostatics. The significance of the various parameters which enter the renormalized theory is discussed. Our results provide the starting point for calculations of the effects of many-body induction forces in molecular liquids.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Joslin, C.G. and Gray, C.G. and Gubbins, K.E.}, year={1985}, month={Apr}, pages={1117–1128} }
 @article{naik_clancy_gubbins_1985, title={The Use of Computer Graphics to Teach Thermodynamic Phase Diagrams}, volume={19}, number={2}, journal={Chemical Engineering Education}, author={Naik, C.D. and Clancy, P. and Gubbins, K.E.}, year={1985}, month={Apr}, pages={78–82} }
 @article{thurtell_telo da gama_gubbins_1985, title={The liquid-vapour interface of simple models of nematic liquid crystals}, volume={54}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978500100261}, DOI={10.1080/00268978500100261}, abstractNote={We have applied a recently developed statistical mechanical theory for the interfacial properties of strongly anisotropic fluids to the liquid-vapour interface of a model nematic at the triple point temperature T tr, i.e. at the nematic-isotropic transition under conditions of saturated vapour pressure. We have investigated the structure of the interfacial region, and in particular we have studied the dependence of the orientational order parameter profiles on the details of the intermolecular potential characterizing the system. We find that both parallel and perpendicular orientations of the molecules at the nematic free surface can be obtained, depending on the sign of one of the parameters that specify the interactions, in qualitative agreement with experimental results. The surface tension of the nematic-vapour interface is found to exhibit a type of reentrant wetting behaviour at T tr which has so far not been seen experimentally.}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Thurtell, J.H. and Telo da Gama, M.M. and Gubbins, K.E.}, year={1985}, month={Feb}, pages={321–332} }
 @article{walton_gubbins_1985, title={The pressure tensor in an inhomogeneous fluid of non-spherical molecules}, volume={55}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978500101631}, DOI={10.1080/00268978500101631}, abstractNote={A general expression for the pressure tensor in an inhomogeneous fluid composed of molecules interacting via non-central, pairwise additive forces is derived. Both planar and spherical surfaces are examined; in each case, expressions for two of the many possible definitions of the pressure tensor (Irving-Kirkwood and Harasima) are obtained and discussed. All definitions of the pressure tensor give the same expression for the surface tension in the planar system; this expression has been previously derived using the virial theorem. The uses of the results of this paper within the context of computer simulation are discussed.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Walton, J.P.R.B. and Gubbins, K.E.}, year={1985}, month={Jun}, pages={679–688} }
 @article{gubbins_1985, title={Theory and computer simulation studies of liquid mixtures}, volume={20}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(85)90018-4}, DOI={10.1016/0378-3812(85)90018-4}, abstractNote={Recent advances in our understanding of the thermodynamics of molecularly simple liquid mixtures based on theory and computer simulation are reviewed. Perturbation theories based on spherical and nonspherical reference fluids are described, and examples are given of comparisons with experiment. Computer simulation studies of model fluid mixtures in which the molecules possess both nonspherical shape and electrostatic forces are proving useful in understanding the role of these molecular effects in thermodynamics, and are briefly discussed. Finally, a summary is given of recent work on the vapour-liquid interface for simple mixtures.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Gubbins, K.E.}, year={1985}, month={Jan}, pages={1–25} }
 @article{lobo_staveley_venkatasubramanian_clancy_gubbins_gray_joslin_1985, title={Thermodynamic properties of liquid mixtures of hydrogen chloride and tetrafluoromethane}, volume={22}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(85)87013-8}, DOI={10.1016/0378-3812(85)87013-8}, abstractNote={Experimental determinations of the vapour—liquid equilibria of HCl/CF4 at 159.01 and 173.08 K are presented together with the evaluation of the excess properties GE and HE )at 162.97 K) over the limited solubility range of the two components at these temperatures. The system exhibits liquid—liquid immiscibility and shows the presence of a heterogeneous azeotrope at xHCl ≅ 0.1 at 173.08 K and xHCl ≅ 0.05 at 159.01 K. Theoretical predictions of both the vapour—liquid equilibria and the excess Gibbs free energy are made using perturbation theory. The importance of including induction effects, both isotropic and anisotropic, in the description of the intermolecular potential models is clearly demonstrated.}, number={1}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Lobo, L.Q. and Staveley, L.A.K. and Venkatasubramanian, V. and Clancy, P. and Gubbins, K.E. and Gray, C.G. and Joslin, C.G.}, year={1985}, month={Oct}, pages={89–105} }
 @article{charos_clancy_gubbins_naik_1985, title={Three-dimensional PTx phase diagrams through interactive computer graphics}, volume={23}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(85)85028-7}, DOI={10.1016/0378-3812(85)85028-7}, abstractNote={Abstract Interactive computer graphic techniques have been developed for the display of binary mixture phase diagrams. The diagrams are defined in temperature-pressure-composition space, and are portrayed as wireframe objects with depth perception in order to provide a three-dimensional effect. The displays used were vectro refresh workstations whose transformation hardware allows real-time rotation, rescaling, and translation of the diagrams, while software allows the extraction of constant property Px, Tx, PT and x - y plots. The equilibrium surfaces and the critical lines were calculated using the Redlich-Kwong equation of state and its Soave modification.}, number={1}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Charos, Georgios N. and Clancy, Paulette and Gubbins, Keith E. and Naik, Chandrashekhar D.}, year={1985}, month={Dec}, pages={59–78} }
 @article{thompson_gubbins_walton_chantry_rowlinson_1984, title={A molecular dynamics study of liquid drops}, volume={81}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.447358}, DOI={10.1063/1.447358}, abstractNote={We report molecular dynamics studies of small liquid drops (41–2004 molecules) in which the atoms interact with a Lennard-Jones intermolecular potential cutoff at 2.5σ and shifted by the potential at cutoff. We calculate the density profiles ρ(r) and the normal and tangential components of the pressure tensor pN(r) and pT(r), using both the Irving–Kirkwood and Harasima definitions of p. From these functions we calculate the surface thickness, the equimolar radius Re and surface of tension Rs, the surface tension γs referred to Rs, the length δ that appears in Tolman’s equation for γs, the pressure change across the drop, and the densities and pressures of the liquid at the drop center and of the gas. The variation of these properties with both surface curvature and temperature is studied, and the results are used to discuss the validity of Laplace’s equation for the pressure change, Tolman’s equation for the effect of curvature on surface tension, and Kelvin’s equation for the vapor pressure. We also make a qualitative comparison with previous theoretical calculations for drops using density gradient and integral equation theory.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Thompson, S. M. and Gubbins, K. E. and Walton, J. P. R. B. and Chantry, R. A. R. and Rowlinson, J. S.}, year={1984}, month={Jul}, pages={530–542} }
 @article{venkatasubramanian_gubbins_gray_joslin_1984, title={Induction effects in polar-polarizable liquid mixtures}, volume={52}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978400102011}, DOI={10.1080/00268978400102011}, abstractNote={We generalize Wertheim's renormalized perturbation theory for polar, polarizable fluids to mixtures. The generalized theory is used to calculate the thermodynamic excess functions and phase equilibria for a variety of polar/non-polar and polar/polar mixtures. The results demonstrate the importance of including induction effects in a proper description of mixtures, and show the superiority of the 1-R form of the theory (which includes higher order multibody effects) over the 0-R form. Comparisons are made with experimental data for methyl chloride/xenon mixtures.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Venkatasubramanian, V. and Gubbins, K.E. and Gray, C.G. and Joslin, C.G.}, year={1984}, month={Aug}, pages={1411–1429} }
 @article{wojcik_gubbins_1984, title={Mixtures of quadrupolar hard dumbells}, volume={51}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978400100631}, DOI={10.1080/00268978400100631}, abstractNote={We report Monte Carlo (MC) simulation results for pure and mixed fluids of hard homonuclear diatomic molecules (dumbells) with added point charges arranged in a quadrupolar symmetry; for completeness we include the case of hard spheres with added point charge quadrupoles. We calculate the thermodynamic and structural properties. Included in the calculations are mixtures in which the two components have quadrupoles of opposite signs, as well as quadrupolar/non-polar mixtures; the molecules can have the same or differing core shapes. The point charges lead to a pronounced preference for molecular pairs to adopt ‘T’ configurations in the pure fluids; this is also true for the like pairs AA and BB in the mixtures. In mixtures of two quadrupoles of opposite sign the unlike pair AB structure is strikingly different from the AA and BB structures, because of the strong preference for AB pairs to adopt parallel or end-to-end configurations. Changing the shape of the molecular core from a sphere to a dumbell interf...}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Wojcik, M. and Gubbins, K.E.}, year={1984}, month={Mar}, pages={951–974} }
 @article{gubbins_1984, title={Molecular theory of capillarity (international series of monographs in chemistry, vol. 8)}, volume={16}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(84)85033-5}, DOI={10.1016/0378-3812(84)85033-5}, number={2}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Gubbins, KeithE.}, year={1984}, month={Jan}, pages={237–238} }
 @article{wojcik_gubbins_1984, title={Pure quadrupolar dumbbell fluids. Theory and simulation}, volume={88}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j150670a018}, DOI={10.1021/j150670a018}, abstractNote={On presente les resultats d'une simulation de Monte Carlo pour les proprietes thermodynamiques et la structure d'un fluide d'halteres dures possedant des charges ponctuelles dans une symetrie quadripolaire}, number={26}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Wojcik, M. C. and Gubbins, K. E.}, year={1984}, month={Dec}, pages={6559–6566} }
 @article{thompson_gubbins_sullivan_gray_1984, title={Structure of a Diatomic Fluid Near a Wall. II. Lennard-Jones Fluid}, volume={51}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978400100021}, DOI={10.1080/00268978400100021}, abstractNote={Molecular dynamics has been used to simulate a high density fluid of homonuclear diatomic molecules in the presence of a rigid planar wall. The molecular interactions were modelled by Lennard-Jones (12, 6) site-site potentials and (17, 3) wall-site potentials. The relative influence of attractive and repulsive forces on the interfacial orientational structure was studied by comparing with simulations in which the attractive components of either or both the site-site and wall-site potentials were absent. The results, presented as contour plots of the density-orientation profile ρ(z, θ), show that parallel orientation of the molecules is favoured when the centre-of-mass distance z is very close to the wall, but that perpendicular orientation is favoured at slightly larger distances. The presence of weakly attractive wall-site forces slightly increases the relative degree of parallel alignment compared with that in the absence of such forces. The presence of attractive site-site pair interactions diminishes ...}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Thompson, S.M. and Gubbins, K.E. and Sullivan, D.E. and Gray, C.G.}, year={1984}, month={Jan}, pages={21–44} }
 @article{murad_gray_gubbins_thompson_1984, title={The effect of non-axial quadrupole forces on the anisotropy of mean-squared force and torque}, volume={104}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(84)80090-1}, DOI={10.1016/0009-2614(84)80090-1}, abstractNote={Abstract We report the results of a molecular dynamics study on the effect of non-axial quadrupole forces on the values of (F2α) and (τα2), where α = x, y or z (components of the mean-squared force and torque). The results show that even strong non-axial quadrupolar interactions do not cause any significant anisotropy in (F2) or (τ2).}, number={4}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Murad, S. and Gray, C.G. and Gubbins, K.E. and Thompson, S.M.}, year={1984}, month={Feb}, pages={407–408} }
 @article{lee_telo da gama_gubbins_1984, title={The vapour-liquid interface for a Lennard-Jones model of argon-krypton mixtures}, volume={53}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978400102891}, DOI={10.1080/00268978400102891}, abstractNote={We report a molecular dynamics study of the planar vapour-liquid interface for mixtures of Ar and Kr modelled by truncated Lennard-Jones potentials at 115·77 K and at two compositions. The simulations yield the density profiles, surface tension, surface of tension, adsorption, and normal and transverse components of the pressure tensor. Both the Irving-Kirkwood (IK) and Harasima (H) forms of the pressure tensor are calculated. The values of the surface tension calculated by the thermodynamic and mechanical (for both the IK and H pressure tensors) routes are in agreement, but the IK and H pressure tensors yield different values for the surface of tension, as expected. These results are compared with predictions of the mean field theory (MFT) of the interface. The agreement is generally good, the principal differences being due to the fact that the MFT predicts too low a liquid density. The MFT is also used to predict properties of the mixture interface for the full Lennard-Jones potential. For low concentr...}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Lee, D.J. and Telo da Gama, M.M. and Gubbins, K.E.}, year={1984}, month={Dec}, pages={1113–1130} }
 @book{gray_gubbins_1984, series={International Series of Monographs on Chemistry}, title={Theory of Molecular Fluids. I. Fundamentals}, publisher={Oxford University Press}, author={Gray, C.G. and Gubbins, K.E.}, year={1984}, collection={International Series of Monographs on Chemistry} }
 @article{wojcik_gubbins_1984, title={Thermodynamics and structure of hard oblate spherocylinder fluids}, volume={53}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978400102401}, DOI={10.1080/00268978400102401}, abstractNote={The equation of state of hard oblate spherocylinders has been calculated for a wide range of densities and reduced core diameters (l* = l/σ, where l and σ are the diameter of the disc core and spherocylinder thickness, respectively) using the Monte Carlo method. The most accurate representation of the data is given by a resummed virial series equation of state based on virial coefficients up to the sixth. Other equations are tested and are found to be less accurate. The fluid structure is discussed in terms of the centres pair correlation function, the surface-surface correlation function, and the coefficients in the spherical harmonic expansion of the pair correlation function. At high densities, neighbouring molecules pack into a short ranged shell structure about a central molecule, in analogy with the hard sphere fluid. We also report Monte Carlo calculations for a fluid of oblate spherocylinders with the addition of a point quadrupole, and examine the effect of the quadrupole-quadrupole forces on bot...}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Wojcik, M. and Gubbins, K.E.}, year={1984}, month={Oct}, pages={397–420} }
 @inbook{shing_gubbins_1983, title={A Review of Methods for Predicting Fluid Phase Equilibria: Theory and Computer Simulation}, ISBN={0841207208 0841223866}, ISSN={0065-2393}, url={http://dx.doi.org/10.1021/ba-1983-0204.ch004}, DOI={10.1021/ba-1983-0204.ch004}, abstractNote={This chapter first reviews computer simulation methods for calculating the free energy or chemical potential in a mixture. Particular attention is given to methods suitable for dense gas or liquid mixtures, including umbrella sampling and test particle methods. This is followed by a review of mixture theories based in statistical mechanics. We focus on theories developed since 1967, and include perturbation theory for spherical and nonspherical molecules as well as the fluctuation formulas of Kirkwood and Buff.}, booktitle={Advances in Chemistry}, publisher={AMERICAN CHEMICAL SOCIETY}, author={Shing, Katherine S. and Gubbins, Keith E.}, year={1983}, month={Jun}, pages={73–106} }
 @article{gubbins_1983, title={Classical thermodynamics of nonelectrolyte solutions}, volume={29}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690290227}, DOI={10.1002/aic.690290227}, abstractNote={AIChE JournalVolume 29, Issue 2 p. 349-349 Book Classical thermodynamics of nonelectrolyte solutions, H. C. Van Ness and M. M. Abbott, McGraw-Hill 1982, 482 pp. $39.50. Keith E. Gubbins, Keith E. Gubbins Department of Chemical Engineering, Cornell University, Ithaca, N.Y. 14853Search for more papers by this author Keith E. Gubbins, Keith E. Gubbins Department of Chemical Engineering, Cornell University, Ithaca, N.Y. 14853Search for more papers by this author First published: March 1983 https://doi.org/10.1002/aic.690290227Citations: 1AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat No abstract is available for this article.Citing Literature Volume29, Issue2March 1983Pages 349-349 RelatedInformation}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E.}, year={1983}, month={Mar}, pages={349} }
 @article{murad_gubbins_gray_1983, title={Comparisons of perturbation and integral equation theories for the angular pair correlation function in molecular fluids}, volume={81}, ISSN={0301-0104}, url={http://dx.doi.org/10.1016/0301-0104(83)85304-x}, DOI={10.1016/0301-0104(83)85304-x}, abstractNote={We compare several recently proposed theories for the angular pair correlation function g(rω1ω2), including first- and second-order perturbation theory (the u-expansion)., a Padé approximant to this series, first-order f-expansion, the single superchain, generalized mean field, linearized hypernetted chain, and quadratic hypernetted chain approximations. Numerical results from these theories are compared with available computer simulation data for four model fluids whose intermolecular pair potential is of the form u0+ua, where u0 is a hard-sphere or Lennard-Jones model, while ua is a dipole-dipole or quadrupole-quadrupole interaction; we refer to these model fluids as HS + μμ, HS+QQ, LJ+μμ, and LJ+QQ. Properties studied include the angular pair correlation function and its spherical harmonic components, the thermodynamic properties, and the angular correlation parameters G1 and G2 that are related to the dielectric and Kerr constants. The second-order perturbation theory is superior to the integral equation theories for the thermodynamic harmonics of g(rω1ω2) and for the thermodynamic properties themselves at moderate multipole strengths. For other harmonics and properties, the integral equation theories are better, with the quadratic hypermetted chain approximation being the best overall.}, number={1-2}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Murad, S. and Gubbins, K.E. and Gray, C.G.}, year={1983}, month={Nov}, pages={87–98} }
 @article{gubbins_1983, title={Equations of state - new theories}, volume={13}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(83)80081-8}, DOI={10.1016/0378-3812(83)80081-8}, abstractNote={Recent advances in our understanding of fluid mixtures via computer simulation and theory are reviewed. Particular emphasis is given to perturbation theories and local composition models, and their applications to mixtures in which the molecules differ in size, attractive energy, polarity and shape.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Gubbins, Keith E.}, year={1983}, month={Jan}, pages={35–57} }
 @article{monson_gubbins_1983, title={Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory}, volume={87}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100238a030}, DOI={10.1021/j100238a030}, abstractNote={La structure et les proprietes thermodynamiques des fluides de molecules interagissant a travers un potentiel gaussien se recouvrant sont calculees a l'aide de la simulation de Monte Carlo et de la theorie de perturbations thermodynamiques. On considere des molecules allongees et ellipsoidales aplaties. La theorie des perturbations est basee sur une extension de la theorie de Weeks-Chandler-Andersen}, number={15}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Monson, P. A. and Gubbins, K. E.}, year={1983}, month={Jul}, pages={2852–2858} }
 @article{gubbins_shing_streett_1983, title={Fluid phase equilibriums: experiment, computer simulation, and theory}, volume={87}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100246a009}, DOI={10.1021/j100246a009}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTFluid phase equilibriums: experiment, computer simulation, and theoryKeith E. Gubbins, Katherine S. Shing, and William B. StreettCite this: J. Phys. Chem. 1983, 87, 23, 4573–4585Publication Date (Print):November 1, 1983Publication History Published online1 May 2002Published inissue 1 November 1983https://pubs.acs.org/doi/10.1021/j100246a009https://doi.org/10.1021/j100246a009research-articleACS PublicationsRequest reuse permissionsArticle Views261Altmetric-Citations51LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={23}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Gubbins, Keith E. and Shing, Katherine S. and Streett, William B.}, year={1983}, month={Nov}, pages={4573–4585} }
 @inbook{jonah_shing_venkatasubramanian_gubbins_1983, title={Molecular Thermodynamics of Dilute Solutes in Supercritical Solvents}, booktitle={Chemical Engineering at Supercritical Fluid Conditions}, publisher={Ann Arbor Science}, author={Jonah, D.A. and Shing, K.S. and Venkatasubramanian, V. and Gubbins, K.E.}, editor={Paulaitis, M.E. and Penniger, J.M.L. and Gray, R.D., Jr. and Davidson, P.Editors}, year={1983}, pages={221} }
 @article{monson_gubbins_1983, title={Molecular theory for fluids modelled with gaussian overlap potentials}, volume={13}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(83)80090-9}, DOI={10.1016/0378-3812(83)80090-9}, abstractNote={In recent years it has become evident that molecular shape is an important factor in determining the equation of state and structure of molecular fluids. In formulating a molecular theory of the equation of state it is important to use a model for the molecular interactions which adequately includes the effect of shape but at the same time is computationally simple. The Gaussian overlap potential can be used effectively to model systems of highly non-spherical shape while retaining the simplicity of a single site potential. The model is applicable to both oblate and prolate molecules. We present calculations, using thermodynamic perturbation theory and Monte Carlo simulations, of the thermodynamic properties and structure of fluids of molecules interacting with a Gaussian overlap potential. Both oblate and prolate molecules are considered. The perturbation theory is based on an extension of the Weeks-Chandler-Andersen theory to orientation dependent potentials, and uses a Mayer-function expansion about a spherically averaged reference potential to compute the structure of the hard core reference system. Results are presented for a prolate model with a length to breadth ratio similar to nitrogen and an oblate model with a length to breadth ratio similar to that of benzene. The predictions of the perturbation theory are compared with the computer simulation results. The theory predicts the structural features of the fluids quite accurately except for the most anisotropic system at high density. The thermodynamic properties of the prolate system are given quite accurately by the theory but for the oblate system, which is more anisotropic, the agreement is less satisfactory.}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Monson, P.A. and Gubbins, K.E.}, year={1983}, month={Jan}, pages={161–170} }
 @article{gubbins_1983, title={The Impact of Lionel Staveley's Research on the Theory of Liquid Mixtures}, volume={25}, journal={Revista Portuguesa de Quimica}, author={Gubbins, K.E.}, year={1983}, pages={74} }
 @article{shing_gubbins_1983, title={The chemical potential in non-ideal liquid mixtures}, volume={49}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978300101811}, DOI={10.1080/00268978300101811}, abstractNote={We report Monte Carlo calculations for two non-ideal binary mixtures of Lennard-Jones fluids A and B. In the first the molecules have the same diameter but different well depths, eAA = 2eBB . In the second the well depths are the same but the diameters differ, (σ AA /σ BB )3=2·144. The chemical potentials of both components are obtained over the entire range of compositions, using a modified test particle method called f-g sampling. The simulation data are used to test a variety of mixture theories based on both the n-fluid idea and on a perturbation expansion about a mixture of hard spheres. Of the n-fluid theories the van der Waals 1- and 2-fluid theories are best in general. However, none of the n-fluid theories give good results when the molecular size ratio parameter (σ AB /σ BB )3 differs from unity by more than about 30 or 40 per cent. When the molecules are appreciably different in size the Leonard-Henderson-Barker (LHB) and Lee-Levesque (LL) forms of hard sphere perturbation theory are both much ...}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Shing, K.S. and Gubbins, K.E.}, year={1983}, month={Aug}, pages={1121–1138} }
 @article{gray_gubbins_murad_shing_1983, title={The effect of non-axial quadrupole forces on liquid properties}, volume={95}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(83)80350-9}, DOI={10.1016/0009-2614(83)80350-9}, abstractNote={We reports a molecule-dynamics study for a liquid in which the molecules interact with a pair potential consisting of a central Lennard-Jones plus non-axial quadrupole-quadrupole (Qxx ≠ Qyy) parts. Thermodynamic properties (configurational energy, pressure, and specific heat), mean-squared torque, and center—center correlation functions are calculated. The results obtained are compared with a recently developed perturbation theory for non-axial molecules.}, number={6}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Gray, C.G. and Gubbins, K.E. and Murad, S. and Shing, K.S.}, year={1983}, month={Mar}, pages={541–543} }
 @article{calado_de azevedo_clancy_gubbins_1983, title={Thermodynamic study of liquid mixtures of ethane and ethene}, volume={79}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19837902657}, DOI={10.1039/f19837902657}, abstractNote={The total vapour pressure, liquid density and the enthalpy of mixing have been measured for liquid mixtures of ethane and ethene at 161.39 K. The results have been used to estimate the excess properties of the system, the Gibbs energy, GE, the volume, VE, and the enthalpy, HE. The mixtures show only slight deviations from ideality; the excess functions are positive, almost symmetric functions of composition. An equimolar mixture of ethane and ethene was found to have values of GE= 98.9 J mol–1, VE= 0.156 cm3 mol–1 and HE= 192.7 J mol–1. These results were examined theoretically using a perturbation theory based on spherical reference molecules. The effect on the excess properties of contributions from quadrupole–quadrupole, anisotropic-dispersion and anisotropic-overlap interactions is discussed.}, number={11}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Calado, Jorge C. G. and de Azevedo, Edmundo J. S. Gomes and Clancy, Paulette and Gubbins, Keith E.}, year={1983}, pages={2657} }
 @article{wojcik_gubbins_1983, title={Thermodynamics of hard dumbell mixtures}, volume={49}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978300102031}, DOI={10.1080/00268978300102031}, abstractNote={Monte Carlo simulation results are reported for a variety of hard homonuclear diatomic fluid mixtures. The total and partial pressures are compared with the predictions of various analytic mixture equations of state, and the excess properties are discussed. The thermodynamic behaviour of the dense fluid mixtures is found to be similar to that of hard convex body mixtures. An accurate mixture equation of state is recommended on the basis of the comparisons.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Wojcik, M. and Gubbins, K.E.}, year={1983}, month={Aug}, pages={1401–1415} }
 @article{lobo_staveley_clancy_gubbins_machado_1983, title={Thermodynamics of liquid mixtures of nitrous oxide and ethene}, volume={79}, ISSN={0300-9238}, url={http://dx.doi.org/10.1039/f29837901399}, DOI={10.1039/f29837901399}, abstractNote={Experimental determinations of the vapour pressures, molar volumes and heats of mixing are reported for liquid mixtures of ethene and nitrous oxide at temperatures close to the triple-point temperature of nitrous oxide (182.32 K). From these measurements the excess volume. Gibbs free energy and enthalpy are derived. The excess Gibbs energy and the excess enthalpy are found to be positive, almost symmetric functions of composition, with values at the equimolar composition of 168.9 J mol–1 and 270.9 J mol–1, respectively. The excess volume, on the other hand, is found to be negative and displays a highly skewed composition dependence, the minimum occurring at xN2O≈ 0.96.These results were examined theoretically by the use of a perturbation theory based on spherical reference molecules. The importance of using a full non-axial treatment of the quadrupolar interactions between constituent molecules of the mixture is demonstrated. The effect of contributions to the free energy from the quadrupole–dispersion, anisotropic–dispersion and shape forces is shown to be of considerable importance in predicting the excess enthalpy. None of the intermolecular potential models studied was able to reproduce the shape of the excess-volume curve.}, number={9}, journal={Journal of the Chemical Society, Faraday Transactions 2}, publisher={Royal Society of Chemistry (RSC)}, author={Lobo, L�lio Q. and Staveley, Lionel A. K. and Clancy, Paulette and Gubbins, Keith E. and Machado, Jos� R. S.}, year={1983}, pages={1399} }
 @inproceedings{streett_gubbins_1982, title={Experimental and Theoretical Studies of Dense Fluid Mixtures}, booktitle={Proceedings of the Eighth Symposium on Thermophysical Properties}, publisher={American Society of Mechanical Engineers}, author={Streett, W.B. and Gubbins, K.E.}, editor={Sengers, J. V.Editor}, year={1982}, pages={303} }
 @article{shing_gubbins_1982, title={Free energy and vapour-liquid equilibria for a quadrupolar Lennard-Jones fluid}, volume={45}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978200100101}, DOI={10.1080/00268978200100101}, abstractNote={Monte Carlo (MC) calculations using umbrella sampling are reported for the free energy of a fluid of Lennard-Jones (LJ) molecules having an embedded quadrupole of strength Q*2=Q 2/eσ5=2·0. A wide range of temperatures and densities are studied for systems of 32 and 108 molecules, and the vapourliquid coexistence curve is calculated. System size is found to have very little effect, except on the coexistence curve close to the critical point. The MC results are compared with the predictions of the Pade approximant and generalized mean field (GMF—also known as the linearized hypernetted chain) theory. Good agreement is obtained at high temperatures, but the agreement is rather poorer at lower temperatures. The Pade theory is in better overall agreement with the MC calculations than is the GMF theory. The agreement of these theories with MC results is much better than for the dipolar hard sphere system, presumably because of the use of the LJ in place of the hard sphere model.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Shing, K.S. and Gubbins, K.E.}, year={1982}, month={Jan}, pages={129–139} }
 @article{shing_gubbins_1982, title={The chemical potential in dense fluids and fluid mixtures via computer simulation}, volume={46}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978200101841}, DOI={10.1080/00268978200101841}, abstractNote={We describe a new computer simulation technique to evaluate the chemical potential in dense fluids, where the usual test particle method fails. The method rests on the use of the well known Widom test particle equation in conjunction with another equation which is the inverse of the Widom equation. We show that the distribution functions (f and g, respectively) that describe the distribution of the test particle interaction energy u t for these two equations are exactly related (equation (10) below), and that g can be obtained accurately for the values of u t that are needed to calculate the chemical potential. This equation provides the basis for the method. We also propose a further refinement called ‘restricted umbrella sampling’, which improves the efficiency of placing the test particle in the fluid for a fixed configuration of real molecules. Detailed tests of the method are presented using the Monte Carlo technique, for both pure Lennard-Jones (LJ) fluids and LJ mixtures. We find that the method wo...}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Shing, K.S. and Gubbins, K.E.}, year={1982}, month={Aug}, pages={1109–1128} }
 @article{wojcik_gubbins_powles_1982, title={The thermodynamics of symmetric two centre Lennard-Jones liquids}, volume={45}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978200100931}, DOI={10.1080/00268978200100931}, abstractNote={We have carried out molecular dynamic simulations for the thermodynamic properties of two centre Lennard-Jones fluids at lower densities and higher temperatures than have been studied previously, and have also made simulations for one additional shape. The results, together with results already given in the literature, are presented in a parameterized form which is very convenient to use in testing the simulation results against data for real liquids. Tables of second virial coefficients are also provided. We illustrate the use of our results by an analysis of pure liquid ethane, which is found to be well represented by such a model with L* = 0·67, e/k = 137·5 K and σ = 3·506 A. We also suggest that the experimental thermodynamic properties of suitable liquid mixtures can, with the aid of a theory for the equivalent pure liquid parameters (L x *, e x , σ x ), be satisfactorily interpreted using the general results given in this paper.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Wojcik, M. and Gubbins, K.E. and Powles, J.G.}, year={1982}, month={Apr}, pages={1209–1225} }
 @inproceedings{jonah_shing_gubbins_1982, place={New York}, title={Theory of Dilute Solutions}, booktitle={Proceedings of the Eighth Symposium on Thermophysical Properties}, publisher={American Society of Mechanical Engineers}, author={Jonah, D.A. and Shing, K.S. and Gubbins, K.E.}, editor={Sengers, J. V.Editor}, year={1982}, pages={335} }
 @misc{gubbins_1981, title={Liquids and Their Properties: A Molecular Treatise with Applications}, volume={15}, number={2}, journal={Chemical Engineering Education}, author={Gubbins, Keith}, year={1981}, pages={97} }
 @inproceedings{gubbins_1981, series={Proceedings of the X Reunion de Fisica Estadistica Series A}, title={Molecular Orientation Effects Near Surfaces}, volume={3}, number={Series A}, booktitle={Proceedings of the X Reunion de Fisica Estadistica}, author={Gubbins, K.E.}, year={1981}, pages={129}, collection={Proceedings of the X Reunion de Fisica Estadistica Series A} }
 @article{gubbins_thompson_1981, title={Molecular orientation at a gas–liquid interface}, volume={16}, ISSN={0301-5696}, url={http://dx.doi.org/10.1039/fs9811600059}, DOI={10.1039/fs9811600059}, abstractNote={In a fluid of molecules with orientation-dependent intermolecular forces there will be preferred molecular orientation near a gas–liquid interface. The present knowledge of such effects is discussed for some simple model fluids, for the case of a plane surface. The property of direct theoretical interest is the density–orientation profile, rho;(z, ω), which gives the density of molecules at height z in the interface having an orientation ω relative to space-fixed axes. It has been studied both theoretically and via computer simulation for several model fluids, including those with site–site Lennard-Jones, site–site Lennard-Jones with distributed point charges, and Lennard-Jones plus multipole intermolecular potentials. Theoretical calculations can be based on perturbation theory or integral equation methods. In the latter approach there are several alternative integro-differential equations for rho;(z1ω–) which provide rigorous starting points for the theory. Results from perturbation theory are compared with those from molecular dynamics simulation for several model potentials. Preliminary results from integral equation theory are given.}, number={0}, journal={Faraday Symp. Chem. Soc.}, publisher={Royal Society of Chemistry (RSC)}, author={Gubbins, Keith E. and Thompson, Stephen M.}, year={1981}, pages={59–70} }
 @article{thompson_gubbins_haile_1981, title={Orientational structure at a vapor–liquid interface: Effect of electrostatic forces}, volume={75}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.442138}, DOI={10.1063/1.442138}, abstractNote={The vapor–liquid interfacial density-orientation profile ρ(z1ω1) gives the probability of finding a molecule at height z1 in the interface with orientation ω1. We present a perturbation theory for this function, using the Mayer f function as the expansion functional. This ’’f expansion’’ has the advantage over the previously used ’’u expansion’’ that at first order it predicts orientational ordering in the surface due to electrostatic forces. The theory is used to study orientational structure in the surface for a model fluid in which the intermolecular potential consists of site–site Lennard-Jones terms plus a quadrupole–quadrupole term. When the quadrupole moment is set equal to zero, the theory predicts that the molecules on the liquid side of the dividing surface prefer an orientation perpendicular to the interface. As the strength of the quadrupole moment is increased, this preference for a perpendicular orientation is reduced, and for moderately strong quadrupoles it is replaced by a preference for an orientation parallel to the surface. These predictions are in qualitative agreement with recent molecular dynamics results.}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Thompson, S. M. and Gubbins, K. E. and Haile, J. M.}, year={1981}, month={Aug}, pages={1325–1332} }
 @article{murad_gubbins_1981, title={Prediction of thermal conductivity for dense fluids and fluid mixtures}, volume={27}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690270529}, DOI={10.1002/aic.690270529}, abstractNote={AIChE JournalVolume 27, Issue 5 p. 864-866 R & D Note Prediction of thermal conductivity for dense fluids and fluid mixtures Sohail Murad, Sohail Murad Department of Energy Engineering, University of Illinois at Chicago Circle, Chicago, IL 60680Search for more papers by this authorKeith E. Gubbins, Keith E. Gubbins School of Chemical Engineering, Olin Hall, Cornell University, Ithaca, NY 14853Search for more papers by this author Sohail Murad, Sohail Murad Department of Energy Engineering, University of Illinois at Chicago Circle, Chicago, IL 60680Search for more papers by this authorKeith E. Gubbins, Keith E. Gubbins School of Chemical Engineering, Olin Hall, Cornell University, Ithaca, NY 14853Search for more papers by this author First published: September 1981 https://doi.org/10.1002/aic.690270529Citations: 1AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Literature Cited Carmichael, L. T., and B. H., Sage, “Thermal Conductivity of Fluids, n-Butane,” J. Chem. Eng. Data, 9, 511 (1964). Gilmore, T. F., and E. W., Comings, “Thermal Conductivity of Binary Mixtures of Carbon Dioxide, Nitrogen, and Ethane at High Pressures: Comparison with Correlation and Theory,” AIChE J., 12, 1172 (1966). Goodwin, R. D., “ The Thermophysical Properties of Methane from 90 to 500 K at Pressures to 700 Bar” NBS Technical Note No. 653, Washington, DC (1974). Hanley, H. J. M., R. D., McCarty, and W. M. Haynes, “Equations for the Viscosity and Thermal Conductivity Coefficients of Methane,” Cryogenics, 15, 413 (1975). Leach, J. W., P. S., Chappelear, and T. W. Leland, “Properties of Hydrocarbon and Quantum Gas Mixtures from the Corresponding States Principle,” Proc., Amer. Petrol. Inst., 46, 223 (1966). Murad, S., and K. E., Gubbins, “Corresponding States Correlation for Thermal Conductivity of Dense Fluids,” Chem. Eng. Sci., 32, 499 (1977). Citing Literature Volume27, Issue5September 1981Pages 864-866 ReferencesRelatedInformation}, number={5}, journal={AIChE Journal}, publisher={Wiley}, author={Murad, Sohail and Gubbins, Keith E.}, year={1981}, month={Sep}, pages={864–866} }
 @article{moser_lucas_gubbins_1981, title={Predictive methods for fluid phase equilibria: Molecular theory and empirical equations of state}, volume={7}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(81)85019-4}, DOI={10.1016/0378-3812(81)85019-4}, abstractNote={A detailed comparison is made between the abilities of modern molecular theory and an empirical equation of state to predict phase equilibria for a number of pure and mixed fluids. The molecular approach is based on perturbation theory, and includes contributions to the thermodynamics from isotropic and anisotropic intermolecular two-body forces, and also from three-body dispersion forces. The Redlich—Kwong equation is chosen as representative of the simple, two-parameter empirical equations. Two adjustable parameters are used in each of the two approaches, and these are obtained in the same fashion and from the same pure-component data in the two cases. For pure fluids the molecular and empirical approaches give similar results. For mixtures the two approaches give similar results when the molecules are nearly spherical (e.g., CO/CH4), but the molecular theory results are in better agreement with experiment when the two components have significantly different types of intermolecular forces (e.g., Xe/HCl, Xe/HBr). We conclude that the empirical approach offers the advantage of simplicity and ease of computation. The ad hoc mixing-rules in this approach often give good results for simple mixtures, but lead to significant errors for more complex mixtures, where there is a large difference in intermolecular forces. The principal advantage of the molecular theory lies in its more rigorous description of the concentration dependence, and hence its ability to deal with more complex mixtures; however, this advance is achieved at the expense of a substantial increase in complexity.}, number={2}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Moser, B. and Lucas, K. and Gubbins, K.E.}, year={1981}, month={Jan}, pages={153–179} }
 @article{gubbins_streett_1981, title={Research on Molecular Thermodynamics and Computer Simulation}, volume={15}, journal={Chemical Engineering Education}, author={Gubbins, K.E. and Streett, W.B.}, year={1981}, pages={172} }
 @article{sullivan_barker_gray_streett_gubbins_1981, title={Structure of a diatomic fluid near a wall. I}, volume={44}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978100102671}, DOI={10.1080/00268978100102671}, abstractNote={In recent years there has been considerable interest in the density profiles of dense monatomic fluids near solid surfaces. A natural extension of this work is to consider the density and orientational structure of a polyatomic fluid near a solid wall. As a first step in this direction we have calculated the wall-site correlation functions of symmetric hard diatomic molecules near a hard planar wall. These have been obtained from a generalization of the bulk RISM integral equation theory to the situation of a polyatomic fluid in the presence of a spherical particle whose radius is allowed to become infinite. We compare our results with Monte Carlo simulations and find qualitative agreement, although somewhat worse quantitatively than in bulk fluids. The results indicate that with increasing density and elongation, the molecules in the layer nearest to the wall increasingly prefer orientations parallel to the wall. Difficulties associated with solving the wall-RISM theory in the case of polyatomic molecule...}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Sullivan, D.E. and Barker, R. and Gray, C.G. and Streett, W.B. and Gubbins, K.E.}, year={1981}, month={Oct}, pages={597–621} }
 @article{thompson_gubbins_1981, title={Structure of the liquid–vapor interface of molecular fluids: Homonuclear diatomic molecules}, volume={74}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.440985}, DOI={10.1063/1.440985}, abstractNote={The molecular dynamics method is used to simulate the liquid–vapor interface of fluids modeled on nitrogen and chlorine. Site–site Lennard-Jones potentials are used, with electrostatic interactions included in some simulations by means of point charges. The simulations yield the surface tension, surface thickness, density profile ρ(z), and density-orientation profile ρ(z, ϑ); the latter quantity gives the probability density for finding molecules whose axes are at an angle ϑ to the z axis at a height z in the interface, z being perpendicular to the interface. The calculated surface tensions are in good agreement with experiment. For the N2 models no detectable orientational correlations were observed, but for the Cl2 models such correlations were significant at low temperatures. In the absence of electrostatic forces the model Cl2 molecules on the liquid side of the Gibbs dividing surface showed a preferred orientation perpendicular to the surface, in qualitative agreement with first order perturbation theory. The addition of electrostatic forces decreased the tendency of the molecules to align perpendicular to the surface, and for very strong quadrupoles there appears to be a preference for a molecular alignment parallel to the surface. Simulations were made for systems of 216 and 1000 molecules to test the effect of system size. This increase in size caused the surface thickness to increase by about 23%, but had little effect on the other properties.}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Thompson, S. M. and Gubbins, K. E.}, year={1981}, month={Jun}, pages={6467–6479} }
 @article{shing_gubbins_1981, title={The chemical potential from computer simulation}, volume={43}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978100101631}, DOI={10.1080/00268978100101631}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Shing, K.S. and Gubbins, K.E.}, year={1981}, month={Jun}, pages={717–721} }
 @article{clancy_gubbins_1981, title={The thermodynamics of hydrogen and hydrogen-methane mixtures}, volume={44}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978100102661}, DOI={10.1080/00268978100102661}, abstractNote={Thermodynamic perturbation theory is applied to the calculation of the thermodynamics of hydrogen and hydrogen-X mixtures. Quantum corrections to O(ℏ2) are included, and perturbation methods are used to estimate the mean squared torque and mean squared force on a molecule. These methods are tested by comparison with molecular dynamics results for the hydrogen model used in the theory. The theoretical calculations show that the method is satisfactory for temperatures above 80–130 K, the precise temperature depending on the density and property considered. Comparisons are made with experimental data for pure hydrogen and for hydrogen-methane mixtures.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Clancy, P. and Gubbins, K.E.}, year={1981}, month={Oct}, pages={581–595} }
 @article{gubbins_gray_machado_1981, title={Theory of Fluids of Non-axial Quadrupolar Molecules I. Thermodynamic Properties}, volume={42}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978100100651}, DOI={10.1080/00268978100100651}, abstractNote={Thermodynamic perturbation theory is used to derive expressions for thermodynamic quantities for a fluid composed of non-axial quadrupolar molecules. These expressions have the same form as the corresponding ones for axial molecules, but with the single axial dipole and quadrupole moments (μ, Q) replaced by effective moments which are rotationally invariant combinations of the components of the multipole moments μ and Q. If the quadrupole moment is weak, so that the perturbation expansion can be terminated at the second order term, a single effective axial quadrupole moment used in the axial expressions correctly reproduces the free energy and pressure second virial coefficient. For stronger quadrupole moments, where third and higher order terms are needed, this ‘effective axial’ approximation is generally poor, and one must use the correct non-axial expressions. For pure ethylene it is shown that the effective axial approximation gives accurate results for the third order free energy term A 3, and hence ...}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G. and Machado, J.R.S.}, year={1981}, month={Mar}, pages={817–841} }
 @article{gray_gubbins_1981, title={Theory of Fluids of Nonaxial Quadrupolar Molecules. II. Structural and Spectroscopic Properties}, volume={42}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978100100661}, DOI={10.1080/00268978100100661}, abstractNote={We continue the work of the preceding paper to derive thermodynamic perturbation theory expressions for structural and spectroscopic properties for fluids of non-axial quadrupolar molecules. We consider in particular the structure factor, dielectric second virial coefficient, mean squared torque, and collision induced absorption spectral moments. For most of these properties different effective axial quadrupole moments arise from those for the thermodynamic properties. The collision induced absorption results are particularly interesting in that they provide a method for measuring the two independent quadrupole components of a non-axial molecule.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E.}, year={1981}, month={Mar}, pages={843–860} }
 @article{lobo_mcclure_staveley_clancy_gubbins_gray_1981, title={Thermodynamics of liquid mixtures of xenon and carbon tetrafluoride}, volume={77}, ISSN={0300-9238}, url={http://dx.doi.org/10.1039/f29817700425}, DOI={10.1039/f29817700425}, abstractNote={The total vapour pressure, excess enthalpy and excess volume of the system carbon tetrafluoride + xenon have been measured as a function of composition; the vapour pressure and excess volume measurements are at 159.01 K (the triple-point of HCl) and those for the excess enthalpy are at 163.01 K. The vapour pressure results have been used to estimate the excess Gibbs energy. The mixture exhibits a positive azeotrope at a xenon mole fraction of ca. 0.19. The experimental results are compared with values calculated from perturbation theory for non-spherical molecules, using an intermolecular potential model that includes octopole–octopole and anisotropic dispersion and overlap terms. Agreement is good for both the pure fluid and mixture properties.}, number={3}, journal={Journal of the Chemical Society, Faraday Transactions 2}, publisher={Royal Society of Chemistry (RSC)}, author={Lobo, L�lio Q. and McClure, David W. and Staveley, Lionel A. K. and Clancy, Paulette and Gubbins, Keith E. and Gray, Christopher G.}, year={1981}, pages={425} }
 @article{powles_mcgrath_gubbins_1980, title={A computer simulation for a simple model of liquid hydrogen chloride-time correlation functions}, volume={40}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978000101371}, DOI={10.1080/00268978000101371}, abstractNote={The results of a previous simulation for a fluid of rigid heteronuclear diatomic molecules using a shifted force, site-site potential [1] are extended to evaluate several time correlation functions for four state points for the orthobaric liquid. Time autocorrelation functions are reported for the centre of mass velocity, the force, the torque, the angular velocity and the orientational functions P 1 (cos ϑ) and P 2 (cos ϑ). We also report the self and distinct parts of the Van Hove time dependent pair correlation function. The orientational correlation times and functions are compared with experimental results from nuclear magnetic resonance, Raman scattering and far infrared absorption and also with two popular simple models of molecular reorientation; the simulation results are in only moderate agreement with experiment.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Powles, J.G. and McGrath, E. and Gubbins, K.E.}, year={1980}, month={May}, pages={179–192} }
 @article{murad_gubbins_powles_1980, title={A molecular dynamics simulation of fluid hydrogen chloride}, volume={40}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978000101461}, DOI={10.1080/00268978000101461}, abstractNote={We report a molecular dynamics computer simulation study of hydrogen chloride in the liquid and dense gas states. The intermolecular pair potential model consists of four cut off, shifted-force atom-atom Lennard-Jones (LJ) interactions, to which are added molecular electric point dipolar and quadrupolar interaction terms. The LJ parameters are fixed using the experimental density and vapour pressure of the coexisting liquid. The simulation is used to predict the internal energy and the self-diffusion coefficient for the liquid, and the internal energy and pressure for the supercritical fluid. Good agreement is obtained with experiment for these properties, and the model gives somewhat better results than those found in a previous study [2] in which the electrostatic forces were omitted. The mean squared torque for the liquid is now somewhat larger rather than smaller than the experimental value. We also calculate the site-site correlation functions and partial structure factors, and find in particular tha...}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Murad, S. and Gubbins, K.E. and Powles, J.G.}, year={1980}, month={Jun}, pages={253–268} }
 @article{gray_gubbins_dagg_read_1980, title={Determination of the quadrupole moment tensor of ethylene by collision-induced absorption}, volume={73}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(80)80372-1}, DOI={10.1016/0009-2614(80)80372-1}, abstractNote={The collision-induced rotation-translation spectrum of gaseous ethylene has been measured at 295 K over the density range 3.7–23.9 amagat in the 40–360 cm−1 frequency region, and at densities up to 50 amagat at 2.3 cm−1 and at 29.6 cm−1. Comparison of two spectral moments of the observed spectrum with the theoretical spectral moments yields values for the two independent (ΣαQαα = 0) molecular principal quadrupole components Qxx = −4.00, Qyy = 2.02, Qzz = 1.98 × 10−26 esu.}, number={2}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Gray, C.G. and Gubbins, K.E. and Dagg, I.R. and Read, L.A.A.}, year={1980}, month={Jul}, pages={278–282} }
 @article{lobo_staveley_clancy_gubbins_1980, title={Enthalpy of mixing of liquid hydrogen chloride and liquid xenon. Comparison of experiment and theory}, volume={76}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19807600174}, DOI={10.1039/f19807600174}, abstractNote={Calorimetric measurements are reported for the enthalpy of mixing HE of liquid hydrogen chloride and liquid xenon at 182.32 K. These results are compared with values calculated from perturbation theory, using two slightly different sets of intermolecular potential models for the Xe + HCl system. Although these models give good results for the excess Gibbs energy GE and excess volume VE, they are found to give values that are too high for HE.}, number={0}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Lobo, Lélio Q. and Staveley, Lionel A. K. and Clancy, Paulette and Gubbins, Keith E.}, year={1980}, pages={174} }
 @article{gubbins_thompson_1980, title={Molecular Orientation Effects Near Surfaces}, volume={180}, number={115}, journal={Abstracts of Papers of the American Chemical Society}, author={Gubbins, K.E. and Thompson, S.M.}, year={1980}, pages={49} }
 @inproceedings{gubbins_1980, title={Some Uses of Statistical Thermodynamics}, booktitle={Proceedings of the Second International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry}, publisher={EFCE Publishing Service}, author={Gubbins, K.E.}, year={1980}, pages={623} }
 @article{murad_gubbins_1980, title={Structure factor of liquid vanadium tetrachloride}, volume={39}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268978000100231}, DOI={10.1080/00268978000100231}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Murad, S. and Gubbins, K.E.}, year={1980}, month={Jan}, pages={271–275} }
 @article{gubbins_1980, title={Structure of non-uniform molecular fluids: Integrodifferential equations for the density-orientation profile}, volume={76}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(80)87034-5}, DOI={10.1016/0009-2614(80)87034-5}, abstractNote={A family of integrodifferential equations are derived for the density -orientation profile, p(z1ω1), in a non-uniform molecular fluid. Three of these equations are generalizations of well-known results for simple (spherical molecule) fluids, while the remaining three apply only to molecular fluids. Applications to the gas-liquid interface are briefly discussed.}, number={2}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Gubbins, K.E.}, year={1980}, month={Dec}, pages={329–332} }
 @article{machado_gubbins_lobo_staveley_1980, title={Thermodynamics of liquid mixtures of nitrous oxide and xenon}, volume={76}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19807602496}, DOI={10.1039/f19807602496}, abstractNote={The total vapour pressure, excess volume and excess enthalpy of the system nitrous oxide + xenon have been measured as a function of composition; the vapour pressure and excess volume measurements are at 182.32 K (the triple-point of N2O) and those for the excess enthalpy are at 184.05 K. The vapour pressure results have been used to estimate the excess Gibbs energy. The mixture exhibits a positive azeotrope at a N2O mole fraction of ≈ 0.08. The experimental results are compared with values calculated from perturbation theory for non-spherical molecules, using an intermolecular potential model that includes dipolar and quadrupolar electrostatic terms. Agreement is good for the properties of both the pure fluids and the mixture and is a substantial improvement over theories that neglect the acentric nature of the intermolecular forces.}, number={0}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Machado, José R. S. and Gubbins, Keith E. and Lobo, Lelio Q. and Staveley, Lionel A. K.}, year={1980}, pages={2496} }
 @article{powles_evans_mcgrath_gubbins_murad_1979, title={A computer simulation for a simple model of liquid hydrogen chloride}, volume={38}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977900102121}, DOI={10.1080/00268977900102121}, abstractNote={The results of a computer simulation of fluid hydrogen chloride are reported for an intermolecular potential consisting of four cut-off, shifted-force atom-atom Lennard-Jones 12–6 interactions. The parameters are fixed using the experimental density of the coexisting liquid and a satisfactory fit is obtained. The simulation is then used to predict the internal energy and the self diffusion constant for the liquid, and the internal energy, pressure and specific heat of the supercritical fluid, all of which are in reasonable agreement with experiment. It also gives moderately good agreement with the measured mean squared torque for the liquid and for the second virial coefficient of the dilute gas. Values of the self diffusion constant for the supercritical fluid are predicted. The nuclear pair-distribution functions are predicted and discussed for the liquid, the supercritical fluid and the dilute gas.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Powles, J.G. and Evans, W.A.B. and McGrath, E. and Gubbins, K.E. and Murad, S.}, year={1979}, month={Sep}, pages={893–908} }
 @article{holland_hanley_gubbins_haile_1979, title={A correlation of the viscosity and thermal conductivity data of gaseous and liquid propane}, volume={8}, ISSN={0047-2689 1529-7845}, url={http://dx.doi.org/10.1063/1.555596}, DOI={10.1063/1.555596}, abstractNote={Data for the viscosity and thermal conductivity of gaseous and liquid propane have been evaluated and represented by empirical functions developed in previous work. Tables of values are presented for the range 140–500 K for pressures to 50 MPa (? 500 atm). The viscosities are estimated to have uncertainties of about ±5%, with corresponding uncertainties of the thermal conductivities of about ±8%. It is stressed that the data base should be improved. As in our work with other fluids, the anomalous contribution to the thermal conductivity in the vicinity of the critical point is included.}, number={2}, journal={Journal of Physical and Chemical Reference Data}, publisher={AIP Publishing}, author={Holland, P. M. and Hanley, H. J. M. and Gubbins, K. E. and Haile, J. M.}, year={1979}, month={Apr}, pages={559–575} }
 @article{nicolas_gubbins_streett_tildesley_1979, title={Equation of state for the Lennard-Jones fluid}, volume={37}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977900101051}, DOI={10.1080/00268977900101051}, abstractNote={Molecular dynamics calculations of the pressure and configurational energy of a Lennard-Jones fluid are reported for 108 state conditions in the density range 0·35 ≦ ρ* ≦ 1·20 and temperature range 0·5 ≦ T* ≦ 6 (where ρ* = ρσ3, T* = kT/e). Particular attention is paid to the dense fluid region (ρ* ≧ 0·9), including state conditions in the subcooled liquid region. These new simulation results for P and U are combined with those of previous workers, together with low density values calculated from the virial series and values of the second virial coefficients themselves, to derive an equation of state for the Lennard-Jones fluid that is valid over a wide range of temperatures and densities. The equation of state used is a modified Benedict-Webb-Rubin equation having 33 constants. It fits the data well over the density range 0 ≦ ρ* ≦ 1·2 and for T* values ranging from 0·5 to 6·0 (the exact temperature range depending to some extent on the density considered). We also calculate for the same range of state con...}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Nicolas, J.J. and Gubbins, K.E. and Streett, W.B. and Tildesley, D.J.}, year={1979}, month={May}, pages={1429–1454} }
 @article{murad_evans_gubbins_streett_tildesley_1979, title={Molecular dynamics simulation of dense fluid methane}, volume={37}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977900103151}, DOI={10.1080/00268977900103151}, abstractNote={A molecular dynamics study of methane in the liquid and gaseous states is reported. Systems studied consists of 108 and 500 particles interacting with a site-site exp-6 potential due to Williams. Thermodynamic properties (configurational energy, pressure and specific heat), mean-squared force, mean-squared torque, self-diffusion coefficient, site-site correlation functions (g cc, g ch, g hh), partial structure factors (S cc, S ch, S hh) and total structure factor (for CD4) are calculated. The thermodynamic properties, meansquared torques and self-diffusion coefficients are in good agreement with experiment.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Murad, S. and Evans, D.J. and Gubbins, K.E. and Streett, W.B. and Tildesley, D.J.}, year={1979}, month={Mar}, pages={725–736} }
 @article{thompson_gubbins_1979, title={Molecular orientation at a vapor–liquid interface: Theoretical and computer simulation results for a model of chlorine}, volume={70}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.437384}, DOI={10.1063/1.437384}, abstractNote={A first order perturbation theory is used to calculate the density-orientation profile ρ (z1ω1) for the vapor-liquid interfacial region for a fluid of homonuclear diatomic molecules. The intermolecular potential used is a site–site Lennard–Jones model, with the parameters chosen to approximate chlorine. The theoretical results are compared with molecular dynamics results. The molecular dynamics calculations show that the molecules favor an alignment perpendicular to the surface on the liquid side, whereas an alignment parallel to the surface is preferred on the gas side of the dividing surface. The theory predicts both of these qualitative features. The quantitative agreement between theory and simulation is quite good on the liquid side, but is poorer on the gas side of the dividing surface.}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Thompson, S. M. and Gubbins, K. E.}, year={1979}, month={Jun}, pages={4947–4951} }
 @article{gubbins_1979, title={Progress in Liquid Physics}, volume={3}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/0378-3812(79)80008-4}, DOI={10.1016/0378-3812(79)80008-4}, number={4}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Gubbins, K.E.}, year={1979}, month={Jan}, pages={326} }
 @misc{gubbins_1979, title={Review of Liquids and Solutions}, volume={13}, journal={Chemical Engineering Education}, author={Gubbins, Keith}, year={1979}, pages={69} }
 @article{murad_gubbins_gray_1979, title={Second-order perturbation theory for the angular pair correlation function in molecular fluids}, volume={65}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(79)80155-4}, DOI={10.1016/0009-2614(79)80155-4}, abstractNote={Second-order perturbation theory is used to calculate spherical harmonic coefficients of the angular pair correlation function g(rω1ω2) for a liquid in which the molecules interact with a pair potential that is the sum of Lennard-Jones and quadrupole-quadrupole parts. The theory is compared with both molecular dynamics results and with the predictions of the GMF ≡ LHNC, QHNC and first-order perturbation theories. Second-order perturbation theory gives excellent results for the harmonic coefficient g(224,r), but is poorer for g(222,r) and g(202,r).}, number={1}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Murad, S. and Gubbins, K.E. and Gray, C.G.}, year={1979}, month={Aug}, pages={187–191} }
 @article{downs_gubbins_murad_gray_1979, title={Spherical harmonic expansion of the intermolecular site-site potential}, volume={37}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977900100111}, DOI={10.1080/00268977900100111}, abstractNote={An analytic expression is given for the expansion of a site-site intermolecular potential , where u αβ is a function of the form r αβ -n , r αβ being the site-site distances, in terms of (generalized) spherical harmonics. Explicit expressions are obtained for the harmonic coefficients for the cases of linear, tetrahedral and octahedral molecules and when u αβ is the Lennard-Jones (12, 6) model. The convergence of this expansion is studied for molecules of these symmetries, and is found to be rapid in most cases provided that L*(= L/σ) is less than about 0·22, where L is the largest centre-to-site distance, and σ is the effective molecular diameter.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Downs, J. and Gubbins, K.E. and Murad, S. and Gray, C.G.}, year={1979}, month={Jan}, pages={129–140} }
 @article{dufty_gubbins_1979, title={The self-diffusion coefficient for a square well fluid}, volume={64}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(79)87295-4}, DOI={10.1016/0009-2614(79)87295-4}, abstractNote={The density dependence of the self-diffusion coefficient for a square well fluid has been calculated from a kinetic equation in the “repeated ring” approximation. The kinetic theory describes the interruption of binary collisions due to other particles, in addition to static Enskog-like correlation effects. Calculations using two-particle dynamics modified by collisional damping leads to an enhanced collision rate, in agreement with recent molecular dynamics results.}, number={1}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Dufty, James W. and Gubbins, Keith E.}, year={1979}, month={Jun}, pages={142–145} }
 @misc{gubbins_1979, title={Viscosity and Diffusivity: A Predictive Treatment}, volume={101}, number={9}, journal={Journal of the American Chemical Society}, author={Gubbins, Keith}, year={1979}, pages={2508} }
 @article{dufty_gubbins_1978, title={Comments on Self-Diffusion Coefficient for a Square-Well Fluid}, volume={175}, journal={Abstracts of Papers of the American Chemical Society}, author={Dufty, J.W. and Gubbins, K.E.}, year={1978}, pages={3} }
 @article{thompson_gubbins_1978, title={Computer Simulation of Liquid-Vapor Surface of Molecular Fluids}, volume={175}, journal={Abstracts of Papers of the American Chemical Society}, publisher={American Chemical Society}, author={Thompson, S.M. and Gubbins, K.E.}, year={1978}, pages={10} }
 @inbook{thompson_gubbins_1978, place={Washington, DC}, series={ACS Symposium Series}, title={Computer Simulation of the Liquid-Vapor Surface of Molecular Fluids}, DOI={10.1021/bk-1978-0086.ch007}, abstractNote={An application of the molecular dynamics method to simulate the liquid-vapor surface of molecular fluids is described. A predictor-corrector algorithm is used to solve the equations of translational and rotational motion, where the orientations of molecules are expressed in quaternions. The method is illustrated with simulations of 216 homonuclear (N2 and Cl2) diatomic molecules. Properties calculated include surface tensions and density-orientation profiles.}, booktitle={Computer Modeling of Matter}, publisher={American Chemical Society}, author={Thompson, S.M. and Gubbins, K.E.}, editor={Lykos, P.Editor}, year={1978}, month={Jun}, pages={76–85}, collection={ACS Symposium Series} }
 @inbook{murad_gubbins_1978, title={Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm}, ISBN={0841204632 0841205809}, ISSN={1947-5918}, url={http://dx.doi.org/10.1021/bk-1978-0086.ch005}, DOI={10.1021/bk-1978-0086.ch005}, abstractNote={Rather extensive computer simulation studies have been reported for liquids of linear molecules over the past few years (1). Much less work has been reported for liquids of nonlinear molecules, water (2) being the only exception, although some simulation work for ammonia (3), benzene (4,5) and n-butane (6) has been published recently. Simulations of rigid polyatomics are complicated by the additional orientation variables, and also because the equations that must be solved for the rotational motion possess a singularity at θ = 0 if the usual Euler angles are used to represent the orientations. This latter difficulty was overcome by Evans and Murad (7) by using quaternions in place of Euler angles. This results in a more efficient and accurate algorithm, and yields an order of magnitude improvement in energy conservation. A further increase in computing speed by a factor of three to eight may be obtained by using the}, booktitle={Computer Modeling of Matter}, publisher={AMERICAN CHEMICAL SOCIETY}, author={Murad, S. and Gubbins, K. E.}, year={1978}, month={Jun}, pages={62–71} }
 @article{murad_gubbins_1978, place={Washington, D.C.}, series={ACS Symposium Series}, title={Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm}, volume={176}, ISBN={9780841204638}, journal={Abstracts of Papers of the American Chemical Society}, publisher={American Chemical Society}, author={Murad, S. and Gubbins, K.E.}, year={1978}, pages={60}, collection={ACS Symposium Series} }
 @article{gray_gubbins_twu_1978, title={Perturbation theory for molecular fluids: Third-order term in the Pople expansion}, volume={69}, ISSN={0021-9606}, url={http://dx.doi.org/10.1063/1.436383}, DOI={10.1063/1.436383}, abstractNote={We derive the expression for the third-order perturbation term A3 in the Pople expansion of the Helmholtz free energy, for an arbitrary anisotropic intermolecular pair potential. The corresponding expression for the second-order perturbation term g2 in the expansion of the angular pair correlation function is also obtained. We then apply this expansion, and also a Padé approximation to the series, to the case in which the molecules interact with an anisotropic charge overlap model proposed by Pople. Comparison of the calculated internal energies with molecular dynamics results for this model show that the Padé gives good results in the range −0.2?δ?0.35, where δ is an anisotropic shape parameter (positive for prolate and negative for oblate spheroids). This range includes small polyatomic molecules (CO2, ethane, N2, etc.). We also apply the theory to binary mixtures in which one of the molecular species obeys a spherical Lennard-Jones potential while the other obeys spherical Lennard-Jones plus the Pople anisotropic overlap model. The anisotropic overlap forces have little effect on the phase diagram for such small polyatomics, in contrast to the large effect of electrostatic forces.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gray, C. G. and Gubbins, K. E. and Twu, C. H.}, year={1978}, pages={182} }
 @book{gubbins_1978, series={Faraday discussions of the Chemical Society}, title={Structure and Motion in Molecular Liquids, General Discussion}, volume={66}, ISBN={0851867006 9780851867007}, journal={Faraday Discussions}, institution={Royal Society of Chemistry}, author={Gubbins, K.E.}, year={1978}, pages={160–183}, collection={Faraday discussions of the Chemical Society} }
 @article{gubbins_1978, place={London}, series={Faraday discussions of the Chemical Society}, title={Structure and Motion in Molecular Liquids, General Discussion}, volume={66}, ISBN={0851867006 9780851867007}, journal={Faraday Discussions}, author={Gubbins, K.E.}, year={1978}, pages={296–313}, collection={Faraday discussions of the Chemical Society} }
 @article{gubbins_gray_egelstaff_1978, title={Thermodynamic derivatives of correlation functions}, volume={35}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977800100241}, DOI={10.1080/00268977800100241}, abstractNote={General expressions are derived for the thermodynamic derivatives of a property , where Q is a function (static or time-dependent) of the phase variables and is an average over an equilibrium grand canonical ensemble. As an example of the use of these expressions we then consider the case where is a time-dependent density-density correlation function. Thermodynamic derivatives of the time-dependent Van Hove correlation functions are considered in detail, and examples of how the resulting expressions can be used to interpret neutron-scattering data are given. The expressions developed lead to more stringent ways of testing theories of fluids, and provide a method for studying triplet correlation functions which have been nearly inaccessible in the past. We expect the general relationships to prove equally useful when applied to other experimental methods for studying time-correlation functions (e.g. absorption or scattering of electromagnetic radiation, relaxation phenomena).}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G. and Egelstaff, P.A.}, year={1978}, month={Feb}, pages={315–328} }
 @article{calado_gray_gubbins_palavra_soares_staveley_twu_1978, title={Thermodynamics of binary liquid mixtures involving hydrogen bromide, hydrogen chloride and xenon}, volume={74}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19787400893}, DOI={10.1039/f19787400893}, abstractNote={The total vapour pressure of the systems hydrogen bromide + xenon and hydrogen bromide + hydrogen chloride have been measured as a function of composition at 195.42 K. The results have been used to estimate the excess Gibbs function GE. The volume of mixing VE has been determined for each system at 195.42 K. The HBr + Xe system departs considerably from ideal behaviour, while HBr + HCl is only slightly nonideal. Neither system exhibits an azeotrope at the temperature studied. These results, together with similar data reported previously for the HCl + Xe system (J.C.S. Faraday I, 1975, 71, 1372), are compared with theoretical calculations based on perturbation theory for liquids of nonspherical molecules. Agreement is good for all three systems. The results show that both dipolar and quadrupolar forces for the HCl and HBr molecules have a large effect on the phase diagram, while other types of anisotropic intermolecular forces (overlap, dispersion, induction) appear to have a considerably smaller effect.}, number={0}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Calado, Jorge C. G. and Gray, Christopher G. and Gubbins, Keith E. and Palavra, António M. F. and Soares, Virgílio A. M. and Staveley, Lionel A. K. and Twu, Chorng-Horng}, year={1978}, pages={893} }
 @article{clancy_gubbins_gary_1978, title={Thermodynamics of polar liquid mixtures}, volume={66}, ISSN={0301-7249}, url={http://dx.doi.org/10.1039/dc9786600116}, DOI={10.1039/dc9786600116}, abstractNote={Thermodynamic perturbation theory is used to study the phase equilibrium behaviour of liquid mixtures in which the molecules have appreciable electrostatic intermolecular forces. The influence of such forces, as well as that of charge overlap (shape) forces, on the phase diagram is briefly discussed. This is followed by a comparison of theory and experiment for the excess properties of the mixtures Xe + HCl, Xe + HBr, Xe + C2H4 and Kr + C2H4.}, journal={Faraday Discussions of the Chemical Society}, publisher={Royal Society of Chemistry (RSC)}, author={Clancy, Paulette and Gubbins, Keith E. and Gary, C. G.}, year={1978}, pages={116} }
 @article{gubbins_twu_1978, title={Thermodynamics of polyatomic fluid mixtures—I theory}, volume={33}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(78)85176-8}, DOI={10.1016/0009-2509(78)85176-8}, abstractNote={Solution theories currently in use by chemical engineers (regular solutions, conformal solution theory, etc.) are based on an oversimplified view of the intermolecular forces, so that they are strictly valid only for such simple fluids as argon. We present here a solution theory (based on thermodynamic perturbation theory) which allows strong directional inter-molecular forces to be taken into account when calculating thermodynamic properties. This theory is in excellent agreement with computer simulation results for strongly polar or quadrupolar fluids. It is applied to the prediction of phase equilibrium surfaces, critical loci, three-phase lines, and azeotropic loci for mixtures containing constituents with (a) polar, (b) quadrupolar, and (c) anisotropic shape (charge overlap) intermolecular forces. The relation between these intermolecular forces and the type of phase behaviour is explored for binary mixtures. The anisotropic shape forces have little effect on the phase diagram; however, a wide variety of phase behaviour is found for the other cases. Mixtures with polar or quadrupolar constituents are shown to give rise to five of the six classes of binary phase diagrams found in nature.}, number={7}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Gubbins, K.E. and Twu, C.H.}, year={1978}, pages={863–878} }
 @article{twu_gubbins_1978, title={Thermodynamics of polyatomic fluid mixtures—II}, volume={33}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(78)85177-x}, DOI={10.1016/0009-2509(78)85177-x}, abstractNote={The theory described in the previous paper is used to study pure and mixed fluids composed of polar, (HCl, HBr), quadrupolar (CO2, C2H2, C2H4, C2H6) and octopolar (CH4, CF4) molecules. The theory accurately predicts vapour-liquid equilibria for the ten binary and one ternary system studied. Comparisons with experiment are also made for excess volumes, and critical and azeotropic loci, where these are available.}, number={7}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Twu, C.H. and Gubbins, K.E.}, year={1978}, pages={879–887} }
 @article{hanley_gubbins_murad_1977, title={A correlation of the existing viscosity and thermal conductivity data of gaseous and liquid ethane}, volume={6}, ISSN={0047-2689 1529-7845}, url={http://dx.doi.org/10.1063/1.555563}, DOI={10.1063/1.555563}, abstractNote={Data for the viscosity and thermal conductivity coefficients of ethane have been evaluated and represented by an empirical function. Tables of values have been prepared for the range 200–500 K, for pressure to 75 MPa(?750 atm). The tables include an estimate of the anomalous contribution to the thermal conductivity in the neighborhood of the critical point. The estimated uncertainties of the tabular values are ±5% and ±8% for the viscosity and thermal conductivity coefficient, respectively.}, number={4}, journal={Journal of Physical and Chemical Reference Data}, publisher={AIP Publishing}, author={Hanley, H. J. M. and Gubbins, K. E. and Murad, S.}, year={1977}, month={Oct}, pages={1167–1180} }
 @article{gubbins_1977, title={Atomic Dynamics in Liquids}, volume={30}, ISSN={0031-9228 1945-0699}, url={http://dx.doi.org/10.1063/1.3037752}, DOI={10.1063/1.3037752}, abstractNote={The subject of dynamics of electrons and atoms in liquids is presented in a form which should be useful for established research workers in the field of the physics and chemistry of the liquid state. Topics covered include: static structure and thermodynamics; calculation of liquid structure from a law of force; liquid dynamics and time dependent correlation functions; hydrodynamic forms of correlation functions and generalized hydrodynamics; microscopic theories of the van Hove function; structure and dynamics of binary fluids; charged fluids; helium fluids; critical phenomena; the liquid surface. (GHT)}, number={10}, journal={Physics Today}, publisher={AIP Publishing}, author={Gubbins, Keith E.}, year={1977}, month={Oct}, pages={69–71} }
 @inproceedings{haile_gubbins_streett_1977, place={New York}, title={Computer Simulations of Dense Fluids}, booktitle={Proceedings of the Seventh Symposium on Thermophysical Properties}, publisher={American Society of Mechanical Engineers}, author={Haile, J.M. and Gubbins, K.E. and Streett, W.B.}, year={1977}, pages={421} }
 @article{murad_gubbins_1977, title={Corresponding states correlation for thermal conductivity of dense fluids}, volume={32}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(77)87006-1}, DOI={10.1016/0009-2509(77)87006-1}, abstractNote={The simple principle of corresponding states may be generalized to include substances that depart from strict conformality by introducing state dependent shape factors. This approach is applied to thermal conductivity, and a general correlation is presented for the shape factors. Mixing rules derived from statistical mechanics, based on Enskog dense gas theory for thermal conductivity, provide a means for predicting thermal conductivities of dense gas and liquid mixtures of nonpolar substances. Results obtained are generally within experimental error.}, number={5}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Murad, S. and Gubbins, K.E.}, year={1977}, pages={499–505} }
 @article{streett_gubbins_1977, title={Liquids of Linear Molecules: Computer Simulations and Theory}, volume={28}, ISSN={0066-426X 1545-1593}, url={http://dx.doi.org/10.1146/annurev.pc.28.100177.002105}, DOI={10.1146/annurev.pc.28.100177.002105}, abstractNote={Until about 1970, the literature on computer simulations and equilibrium theory of liquids dealt almost exclusively with simple liquids, that is, liquids composed of spherical molecules with forces acting between the molecular centers. These topics have been the subject of numerous reviews (1-15). Simple liquids are now fairly well understood, mainly as a result of balanced progress in theory, computer simula­ tion, and experiment over the past twenty years. Since the beginning of this decade, liquid state studies have passed beyond their preoccupation with the structure of simple liquids;and have begun to come to grips with other problems. A variety of liquid state problems have recently been attacked by computer simulation methods: rough sphere fluids (17), nonequilibrium molecular dynamics (18), melting and freezing (19-23, 27), molten salts (24-26), the gas-liquid interface (28-31), fluids of nonspherical molecuies (7, 16,32-72, 104), and others. See Wood & Erpenbeck (1) for more complete references. Simulations of molecular liquids have proceeded along three fronts: (a) simulations of water and aqueous solutions (32-46); (b) other simulations of real liquids (56-63, 72, 186,204); and (e) simulations of model liquids (47-55, 64-71, 73). The work on water has been reviewed by Stillinger (74), but the remaining literature in this field has not been comprehensively reviewed. Apart from simulations of ammonia (41), benzene (49, 63), and n-butane (57), the literature on the remaining two topics deals almost exclusively with linear molecules-molecules in which the nuclei lie on a straight line-that have an axis of rotational symmetry. Related developments in the equilibrium theory of molecular liquids have taken place in three areas: (a) intermolecular potential functions (13, 75-89); (b) theory of}, number={1}, journal={Annual Review of Physical Chemistry}, publisher={Annual Reviews}, author={Streett, W B and Gubbins, K E}, year={1977}, month={Oct}, pages={373–410} }
 @inbook{gubbins_haile_1977, place={New York, NY, USA}, title={Molecular Theories of Interfacial Tension}, ISBN={9780126417500}, url={http://dx.doi.org/10.1016/b978-0-12-641750-0.50010-4}, DOI={10.1016/b978-0-12-641750-0.50010-4}, booktitle={Improved Oil Recovery by Surfactant and Polymer Flooding}, publisher={Elsevier}, author={Gubbins, K.E. and Haile, J.M.}, editor={Shah, D. O. and Schecter, R.S.Editors}, year={1977}, pages={119–159} }
 @inbook{gubbins_twu_1977, title={Polar and Quadrupolar Fluid Mixtures}, ISBN={0841203938 0841204489}, ISSN={1947-5918}, url={http://dx.doi.org/10.1021/bk-1977-0060.ch018}, DOI={10.1021/bk-1977-0060.ch018}, abstractNote={A method based on thermodynamic perturbation theory is described which allows strong directional intermolecular forces to be taken into account when calculating thermodynamic properties. This is applied to the prediction of phase equilibrium and critical loci for mixtures containing polar or quadrupolar constituents. Two applications of the theory are then considered. In the first, the relation between intermolecular forces and the type of phase behavior is explored for binary mixtures in which one component is either polar or quadrupolar. Such systems are shown to give rise to five of the six classes of binary phase diagrams found in nature. The second application involves comparison of theory and experiment for binary and ternary mixtures.}, booktitle={ACS Symposium Series}, publisher={AMERICAN CHEMICAL SOCIETY}, author={Gubbins, K. E. and Twu, C. H.}, year={1977}, month={Jun}, pages={344–368} }
 @article{gubbins_haile_mcdonald_1977, title={Surface tension of polar liquids}, volume={66}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.433640}, DOI={10.1063/1.433640}, abstractNote={Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Icon Share Twitter Facebook Reddit LinkedIn Tools Icon Tools Reprints and Permissions Cite Icon Cite Search Site Citation K. E. Gubbins, J. M. Haile, I. R. McDonald; Surface tension of polar liquids. J. Chem. Phys. 1 January 1977; 66 (1): 364–365. https://doi.org/10.1063/1.433640 Download citation file: Ris (Zotero) Reference Manager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentAIP Publishing PortfolioThe Journal of Chemical Physics Search Advanced Search |Citation Search}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gubbins, K. E. and Haile, J. M. and McDonald, I. R.}, year={1977}, month={Jan}, pages={364–365} }
 @article{mo_gubbins_1976, title={Conformal solution theory for viscosity and thermal conductivity of mixtures}, volume={31}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977600100631}, DOI={10.1080/00268977600100631}, abstractNote={The first-order terms are derived in a conformal solution theory expansion for the viscosity and thermal conductivity of a fluid mixture. Provided that pairwise additivity of the intermolecular potentials is assumed, these terms can be made to vanish exactly by a suitable choice of the potential parameters and molecular mass for the reference system. A generalization of Enskog's dense gas theory to molecules with a general intermolecular potential law is used to suggest suitable combinations of potential parameters and reduced masses as expansion variables. Several sets of mixing rules are thus suggested. These are first tested for dilute gases by comparison with the Chapman-Enskog results, and the best mixing rules for gases are determined. This is followed by a comparison with experimental data for simple liquid mixtures. The general behaviour of the excess viscosity and thermal conductivity for binary mixtures as a function of the potential and mass parameters is investigated using the theory. It is sh...}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Mo, K.C. and Gubbins, K.E.}, year={1976}, month={Mar}, pages={825–847} }
 @article{haile_litchinsky_mcpherson_gray_gubbins_1976, title={Monte carlo simulation of molecular fluids on a minicomputer}, volume={21}, ISSN={0021-9991}, url={http://dx.doi.org/10.1016/0021-9991(76)90013-9}, DOI={10.1016/0021-9991(76)90013-9}, abstractNote={The Monte Carlo simulation of molecular liquids using a minicomputer is described. The liquids studied are composed of nonspherical molecules interacting with dipole, quadrupole and anisotropic overlap forces. Results are reported for the angular pair distribution function, the molecular centers distribution function, the configuration energy, the mean squared force, and the mean squared torque, for a system of 128 strongly quadrupolar molecules. The results agree very well with previous Monte Carlo results for such a system obtained on a CDC 6600.}, number={2}, journal={Journal of Computational Physics}, publisher={Elsevier BV}, author={Haile, J.M. and Litchinsky, D. and McPherson, R. and Gray, C.G. and Gubbins, K.E.}, year={1976}, month={Jun}, pages={227–237} }
 @inproceedings{dufty_groome_gubbins_egelstaff_1976, title={Neutron Scattering From Dilute and Moderately Dense Gases}, booktitle={Proceedings of the Conference on Neutron Scattering}, author={Dufty, J.W. and Groome, L.J. and Gubbins, K.E. and Egelstaff, P.A.}, year={1976} }
 @article{powles_gubbins_1976, title={The intermolecular potential for nitrogen}, volume={38}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(76)80003-6}, DOI={10.1016/0009-2614(76)80003-6}, abstractNote={The site—site Lennard-Jones 12-6 potential is found to fit both the second virial coefficient and the liquid properties (thermodynamic, structure, and dynamical) for nitrogen; the same is true for oxygen. This suggests that the effect of the three-body forces in these liquids is small, in contrast to the situation for atomic liquids.}, number={3}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Powles, J.G. and Gubbins, K.E.}, year={1976}, month={Mar}, pages={405–406} }
 @article{gray_gubbins_lo_poll_1976, title={Theory of Collision-Induced Adsorption in Liquids. 1. Rare Gas Liquids}, volume={32}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977600102401}, DOI={10.1080/00268977600102401}, abstractNote={Rigorous theoretical expressions are derived for the lowest order classical moments of the far infra-red translational absorption spectrum of rare gas liquid mixtures. The theory is applied to the experimental data for Ne-Ar at 90 K. Only a qualitative comparison between theory and experiment could be carried out, because the pair and triplet distribution functions for Ne-Ar are not known accurately at small distances.}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E. and Lo, B.W.N. and Poll, J.D.}, year={1976}, month={Oct}, pages={989–994} }
 @article{haile_gray_gubbins_1976, title={Theory of surface tension for molecular liquids. II. Perturbation theory calculations}, volume={64}, ISSN={0021-9606}, url={http://dx.doi.org/10.1063/1.432509}, DOI={10.1063/1.432509}, abstractNote={A general perturbation expansion for the surface tension of a molecular liquid is considered, and the first order term is evaluated. For the special case of a Pople reference potential, perturbation terms up to the third are evaluated for both the general interface and for the Fowler model (abrupt vapor–liquid transition). A Padé approximant to this latter series, similar to that used by Stell, Rasaiah, and Narang for the free energy, is proposed and is used to calculate the effects of dipolar and quadrupolar intermolecular forces on the surface tension. The effects of anisotropic overlap and dispersion forces are also computed, using the series terminated at the second order term. The Padé approximant is also compared with experimental data for hydrogen bromide; using the Fowler approximation, good results are obtained for the low temperature liquid.}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Haile, J.M. and Gray, C.G. and Gubbins, K.E.}, year={1976}, pages={2569–2578} }
 @article{twu_gubbins_gray_1976, title={Thermodynamics of mixtures of nonspherical molecules. III. Fluid phase equilibria and critical loci}, volume={64}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.432193}, DOI={10.1063/1.432193}, abstractNote={The influence of strong dipolar and quadrupolar forces on the fluid phase diagram of binary mixtures is investigated, using the Padé approximant to the free energy proposed by Stell, Rasaiah, and Narang for pure fluids. This approximant is known to give good results for such model fluids in the liquid phase, and is shown here to give quite good results for gases also. Using a Lennard-Jones mixture as the reference system, a study is made of the effect of dipolar and quadrupolar forces on (a) the vapor–liquid equilibrium surfaces, (b) the vapor–liquid critical loci, (c) the azeotropic lines, (d) the liquid–liquid equilibrium curves, and (e) the liquid–liquid critical loci. The model systems exhibit almost all of the major classes of binary fluid phase diagrams that have been observed experimentally.}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Twu, C. H. and Gubbins, K. E. and Gray, C. G.}, year={1976}, month={Jun}, pages={5186–5197} }
 @article{groome_gubbins_dufty_1976, title={Time-dependent triplet correlation functions and pressure derivative of the dynamic structure factor}, volume={13}, ISSN={0556-2791}, url={http://dx.doi.org/10.1103/physreva.13.437}, DOI={10.1103/physreva.13.437}, abstractNote={Correlation functions at two times and three space points are considered as an extension of recent investigations of time-independent triplet correlation functions. The formal kinetic theory for these functions is shown to be the same as that for the usual two-point functions. The results are expressed in terms of the solution to the formal one-particle kinetic equation, a two-particle functional that is the kernel for the collision operator in the one-particle equation, and various equilibrium static correlation functions. In particular, the three-point density correlation function is considered and related to the pressure derivative of the dynamic structure factor as a means to indicate indirect experimental accessibility to the triplet functions. A simple but relatively accurate kinetic model for the dynamic structure factor is used to illustrate the behavior of the pressure derivative.}, number={1}, journal={Physical Review A}, publisher={American Physical Society (APS)}, author={Groome, Lynn and Gubbins, Keith and Dufty, James}, year={1976}, month={Jan}, pages={437–449} }
 @article{haile_gubbins_gray_1976, title={Vapor–liquid interfacial density‐orientation profiles for fluids with anisotropic potentials}, volume={64}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.432324}, DOI={10.1063/1.432324}, abstractNote={First Page}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Haile, J. M. and Gubbins, K. E. and Gray, C. G.}, year={1976}, month={Feb}, pages={1852–1853} }
 @article{mo_gubbins_1975, title={A new perturbation expansion for fluids of nonspherical molecules}, volume={63}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.431513}, DOI={10.1063/1.431513}, abstractNote={The free energy of a fluid composed of nonspherical molecules is expanded about that for a reference fluid of rigid, nonspherical molecules. The expansion procedure involved separating the intermolecular pair potential into repulsive and attractive regions for each set of relative orientations, and is similar to that used by Weeks, Chandler, and Andersen for monatomic fluids. The properties of the reference system are evaluated using the expansion of Bellemans. Calculated thermodynamic properties are compared with Monte Carlo results for fluids with a potential uLJ + ua, where uLJ is the Lennard-Jones model and ua is either the point dipole, point quadrupole, or an anisotropic overlap potential. For dipoles, agreement is satisfactory for values of the reduced dipole moment μ/(εσ3)1/2 up to about 1, while for quadrupoles good agreement is found for Q/(εσ5)1/2 up to about 0.8. For larger multipole moments the Bellemans expansion fails. For anisotropic overlap potentials the method seemed satisfactory for all values of anisotropic strength tested. A simplified form of the perturbation expansion is also obtained by introducing a generalized van der Waals model. The resulting equation of state is tested against data for CO2 in the dense gas and liquid regions, including the vapor–liquid equilibrium region. The functional form of this equation gives an accurate representation of the data for all temperatures and densities except those in the critical region, and also for the low temperature dilute gas.}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mo, K. C. and Gubbins, K. E.}, year={1975}, month={Aug}, pages={1490–1498} }
 @article{gray_gubbins_1975, title={Calculation of the dielectric and Kerr constant angular correlation parameters}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500103001}, DOI={10.1080/00268977500103001}, abstractNote={The angular correlation parameters G L involved in the dielectric and Kerr constants are written as averages over the angular pair correlation function. A perturbation theory for these parameters is developed, based on the expansion of Gubbins and Gray for the angular pair correlation function. Numerical calculations are presented showing the influence of polar and quadrupolar forces on these parameters.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E.}, year={1975}, month={Nov}, pages={1481–1487} }
 @inbook{egelstaff_gray_gubbins_1975, place={Butterworths, London}, series={Physical Chemistry}, title={Equilibrium Properties of Molecular Fluids}, volume={2}, number={2}, booktitle={Molecular Structure and Properties}, publisher={International Review of Science}, author={Egelstaff, P.A. and Gray, C.G. and Gubbins, K.E.}, editor={Buckingham, A. D.Editor}, year={1975}, collection={Physical Chemistry} }
 @article{twu_gubbins_gray_1975, title={Excess thermodynamic properties for liquid mixtures of non-spherical molecules}, volume={29}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500100651}, DOI={10.1080/00268977500100651}, abstractNote={Perturbation theory is used to estimate the effect of anisotropic intermolecular forces on excess thermodynamic properties in liquid mixtures. Using a mixture of argon and krypton at 115·8 K as the reference system, the effects of adding point dipole, quadrupole, octopole, and anisotropic overlap potentials are calculated. These forces cause G E, V E, S E and H E to increase. The effect on S E and C V E is particularly noticeable. S E changes sign in many cases; for certain (fixed) values of the anisotropic strength parameters the sign of S E changes with composition. Comparisons of theory and experiment are reported for the systems Ar + N2, Ar + CH4, and CH4 + CF4.}, number={3}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Twu, C.H. and Gubbins, K.E. and Gray, C.G.}, year={1975}, month={Mar}, pages={713–729} }
 @article{twu_gubbins_gray_1975, title={Mean squared torque in dense fluids}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500103111}, DOI={10.1080/00268977500103111}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Twu, C.H. and Gubbins, K.E. and Gray, C.G.}, year={1975}, month={Nov}, pages={1607–1610} }
 @article{egelstaff_gray_gubbins_mo_1975, title={Theory of inelastic neutron scattering from molecular fluids}, volume={13}, ISSN={0022-4715 1572-9613}, url={http://dx.doi.org/10.1007/bf01012010}, DOI={10.1007/bf01012010}, number={4}, journal={Journal of Statistical Physics}, publisher={Springer Nature}, author={Egelstaff, P. A. and Gray, C. G. and Gubbins, K. E. and Mo, K. C.}, year={1975}, pages={315–330} }
 @article{gray_gubbins_1975, title={Theory of surface tension for molecular fluids}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500101861}, DOI={10.1080/00268977500101861}, abstractNote={The Kirkwood-Buff statistical mechanical theory of surface tension γ for monatomic fluids is extended to molecular fluids. A rigorous expression for γ is derived in terms of the angular pair distribution function f(z 1 R 12θ1θ2) of an equilibrium fluid-fluid system (liquid-gas, liquid-liquid, or gas-gas). The Fowler approximation is applied for the liquid-gas case, and a simple expression for γ is derived in terms of the bulk liquid angular pair correlation function g(R 12θ1θ2). Thermodynamic perturbation theory for g(R 12θ1θ2) is also used to calculate γ theoretically. The theoretical results are compared with experimental values.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gray, C.G. and Gubbins, K.E.}, year={1975}, month={Jul}, pages={179–192} }
 @article{sada_kito_tiepel_gubbins_1975, title={Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions}, volume={14}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160054a019}, DOI={10.1021/i160054a019}, abstractNote={A method based on perturbation theory for mixtures is applied to the prediction of thermodynamic properties of gases dissolved in electrolyte solutions. The theory is compared with experimental data for the dependence of the solute activity coefficient on concentration, temperature, and pressure; calculations are included for partial molal enthalpy and volume of the dissolved gas. The theory is also compared with previous theories for salt effects and found to be superior. The calculations are best for salting-out systems. The qualitative feature of salting-in is predicted by the theory, but quantitative predictions are not satisfactory for such systems; this is attributed to approximations made in evaluating the perturbation terms.}, number={2}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Sada, Eizo and Kito, Shigeharu and Tiepel, E. W. and Gubbins, K. E.}, year={1975}, month={May}, pages={143–144} }
 @article{flytzani-stephanopoulos_gubbins_gray_polar_1975, edition={II}, title={Thermodynamics of Mixtures of Non-Spherical Molecules. II. Strong Polar, Quadrupolar, and Overlap Forces}, volume={30}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977500103191}, DOI={10.1080/00268977500103191}, abstractNote={Thermodynamic properties of liquid mixtures in which strong anisotropic intermolecular forces exist are studied using the Pade approximant method used by Stell et al. for pure fluids. Equations for the third-order perturbation term are derived for a general intermolecular potential of multipolar type. Using a mixture of Lennard-Jones molecules as the reference system, the effects of adding point dipole, quadrupole and anisotropic overlap potentials are calculated. Numerical results are presented (at low pressures) for the effect of these forces on the excess functions, and on the vapor-liquid equilibrium curves. These anisotropic forces lead to positive deviations from Raoult's law. Strong polar and quadrupolar forces may cause liquid-liquid immiscibility to occur. Numerical calculations are presented to illustrate such behaviour; these systems have upper critical solution points.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Flytzani-Stephanopoulos, M. and Gubbins, K.E. and Gray, C.G. and Polar, Strong}, year={1975}, month={Dec}, pages={1649–1676} }
 @article{gubbins_o'connell_1974, title={Isothermal compressibility and partial molal volume for polyatomic liquids}, volume={60}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1681558}, DOI={10.1063/1.1681558}, abstractNote={For dense polyatomic liquids (ρ > 2ρc), the anisotropic part of the intermolecular forces has remarkably little influence on the isothermal compressibility or on the partial molal volume for the case of mixtures; this is also the case for dilute gases at high reduced temperatures. Such behavior is shown to be predicted by a perturbation treatment in which these properties for the polyatomic fluid are expanded about the corresponding values for a fluid with isotropic intermolecular forces. For dense liquids (or dilute, high temperature gases), the perturbation terms in such series usually become negligible compared to the zeroth order term. This leads to corresponding states relationships for these properties, which have the same functional form as for fluids composed of simple isotropic molecules, such as argon. This prediction is confirmed by a comparison of isothermal compressibilities for polyatomic liquids with the values for argon at the corresponding state condition.}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gubbins, K. E. and O'Connell, J. P.}, year={1974}, month={May}, pages={3449–3453} }
 @article{mo_gubbins_1974, title={Molecular Principle of Corresponding States for Viscosity and Thermal Conductivity of Fluid Mixtures}, volume={1}, ISSN={0098-6445 1563-5201}, url={http://dx.doi.org/10.1080/00986447408960438}, DOI={10.1080/00986447408960438}, abstractNote={Abstract Conformal solution theory is developed for the viscosity and thermal conductivity of fluid mixtures. The procedure involves expanding the transport coefficient for the mixture about the value for an ideal solution, using groupings of the potential parameters and molecular mass as expansion coefficients. The parameters for the ideal solution are chosen so as to annul the first-order term in this expansion, thus encouraging rapid convergence. This yields mixing rules (similar to those of the van der Waals 1 theory for thermodynamic properties) for the potential parameters and molecular mass of the reference fluid. Reference fluid properties are obtained from pure fluid corresponding states correlations By making calculations for dilute gas mixtures and comparing with Chapman-Enskog theory, it is found that the first-order theory works well for mixtures of quite widely different energy parameters (e) and molecular masses; it is more sensitive to the size difference of the molecular components, howev...}, number={6}, journal={Chemical Engineering Communications}, publisher={Informa UK Limited}, author={Mo, K. C. and Gubbins, K. E.}, year={1974}, month={Jan}, pages={281–290} }
 @article{gray_wang_gubbins_1974, title={Monte Carlo calculations of the mean squared force in molecular liquids}, volume={26}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(74)80428-8}, DOI={10.1016/0009-2614(74)80428-8}, abstractNote={Abstract The mean squared intermolecular force ( F 2 1 ) on a molecule in a diatomic liquid has been evaluated by a Monte Carlo calculation at reduced density p * = 0.8 and reduced temperature 7 * = 0.72. The isotropic intermolecular potential is of Lennard-Jones form; anisotropic multipolar and overlap potentials of various strengths are used. For the largest strengths studied, the anisotropic contribution to ( F 2 1 ) is about 50–60% of the isotropic one.}, number={4}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Gray, C.G. and Wang, S.S. and Gubbins, K.E.}, year={1974}, month={Jun}, pages={610–612} }
 @article{wang_egelstaff_gray_gubbins_1974, title={Monte Carlo study of the angular pair correlation function in a liquid with quadrupolar forces}, volume={24}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(74)85301-7}, DOI={10.1016/0009-2614(74)85301-7}, abstractNote={The angular pair correlation function g(R12 ω1 ω2), giving the probability that two molecules have orientations ω1 and ω2 and are at vector separation R12, has been studied by the Monte Carlo method for a dense liquid. The intermolecular potential model studied consisted of a Lennard-Joes (12,6) potential plus quadrupole—quadrupole interaction. The results are used to test several approximation methods for determining g(R12ω1ω2). While none of these methods works for the largest quadrupole moment tested (Q* = 1), the perturbation methods give good results for smaller moments.}, number={3}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Wang, S.S. and Egelstaff, P.A. and Gray, C.G. and Gubbins, K.E.}, year={1974}, month={Feb}, pages={453–456} }
 @article{ananth_gubbins_gray_1974, title={Perturbation theory for equilibrium properties of molecular fluids}, volume={28}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977400102331}, DOI={10.1080/00268977400102331}, abstractNote={Perturbation theory for the angular pair correlation function g(r12 ω 1 ω 2), using a fluid with isotropic intermolecular forces as the reference system, is applied to the calculation of a variety of macroscopic properties. Comparisons with experiment are made for methane, oxygen and nitrogen (and carbon monoxide for infra-red and Raman band moments) in the dense fluid and liquid states. Theoretical expressions are given and calculations made for thermodynamic properties (isothermal compressibility, pressure, configurational energy, entropy and specific heat) both along and away from the vapour-liquid co-existence curve, for infra-red and Raman band moments, and for neutron scattering cross sections. Excellent agreement with experiment is obtained for all properties, except for the infra-red and Raman band moments; this latter comparison is inconclusive because of large experimental uncertainties. The anisotropic intermolecular forces are found to have very little effect on the liquid isothermal compressi...}, number={4}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Ananth, M.S. and Gubbins, K.E. and Gray, C.G.}, year={1974}, month={Oct}, pages={1005–1030} }
 @article{mo_gubbins_1974, title={Perturbation theory for molecular fluids using a nonspherical reference potential}, volume={27}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(74)80465-3}, DOI={10.1016/0009-2614(74)80465-3}, abstractNote={A new perturbation expansion is proposed for fluids composed of nonspherical molecules. The reference fluid is one of rigid but nonspherical molecules, and the expansion procedure is similar to that used by Weeks, Chandler and Andersen for monatomic fluids. Calculated internal energies are compared with Monte Carlo results for liquids with dipolar, quadrupolar, and anisotropic overlap forces. The range of validity of the first-order theory appears to be considerably greater than that for the corresponding approximation in the Pople expansion.}, number={1}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Mo, K.C. and Gubbins, K.E.}, year={1974}, month={Jul}, pages={144–148} }
 @article{twu_gray_gubbins_1974, title={The mean squared torque in pure and mixed dense fluids}, volume={27}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977400101331}, DOI={10.1080/00268977400101331}, abstractNote={The mean squared torque on a molecule can be obtained from infra-red or Raman band moments, and provides a direct measure of the strength of the anisotropic intermolecular forces. The expression for the mean squared torque on a molecule of species α in a fluid mixture is given in terms of the intermolecular potential and the angular pair correlation functions. This relation is made tractable by introducing a perturbation expansion in powers of the anisotropic potential strength for the angular pair correlation functions. Monte Carlo calculations of the mean squared torque are presented for a liquid of linear molecules having dipolar, quadrupolar and anisotropic overlap interactions. Comparison of the perturbation expansion to second order with these ‘exact’ results shows good agreement for μ*=μ/(eσ3)1/2 and Q*=Q/(eσ5)1/2 values less than about 0·5, and for values of the dimensionless overlap constant |δ| less than about 0·2. Finally, experimental values of the mean squared torque for both pure and mixed l...}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Twu, C.H. and Gray, C.G. and Gubbins, K.E.}, year={1974}, month={Jun}, pages={1601–1612} }
 @article{mo_gubbins_jacucci_mcdonald_1974, title={The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results}, volume={27}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977400101041}, DOI={10.1080/00268977400101041}, abstractNote={The conformal solution approach is used to relate the distribution functions g αβ(r) for a fluid mixture to those of a pure fluid, g x(r). The procedure is to expand g αβ(r) about the corresponding function for an ideal solution, using σ αβ 3 and eαβσαβ 3 as expansion parameters; the expansion of the function y αβ(r) is also considered. Molecular dynamics results are reported for the tg αβ for argon-krypton liquid mixtures using the Lennard-Jones (12, 6) potential. These results are used to test the conformal solution expansions to first order; the g αβ expansion is found to be superior to that for y αβ for most r values of interest. The second order term in the conformal solution expansion for the Helmholtz free energy is also calculated for argon-krypton mixtures, and found to be about 10 per cent of the value of A E given by the van der Waals 1 theory.}, number={5}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Mo, K.C. and Gubbins, K.E. and Jacucci, G. and McDonald, I. R.}, year={1974}, month={May}, pages={1173–1183} }
 @article{gubbins_gray_egelstaff_ananth_1973, title={Angular correlation effects in neutron diffraction from molecular fluids}, volume={25}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977300101171}, DOI={10.1080/00268977300101171}, abstractNote={The structure factor S(q) for a fluid of rigid molecules is related to the angular pair correlation function, g(R 12ω1ω2). Several limiting cases of this relation are considered, and its use as a means of obtaining experimental knowledge of orientation correlations is briefly discussed. A first-order perturbation treatment of S(q) is presented, using as a reference a system of molecules with isotropic forces. The theory is used to predict the effect on S(q) of anisotropic dispersion, overlap and multipole (dipole, quadrupole, octopole, and hexadecapole) forces for linear AA, AB and BAB molecules, and also for tetrahedral AB4 molecules and octahedral AB6 molecules. Comparison with experiment is made for liquid bromine and liquid carbon tetrachloride; for both liquids orientation correlations make a substantial contribution to S(q). The theoretical calculations suggest that the most important anisotropic force contribution to S(q) is probably the quadrupolar force in the case of bromine, and the octopolar f...}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G. and Egelstaff, P.A. and Ananth, M.S.}, year={1973}, month={Jun}, pages={1353–1375} }
 @article{o'connell_gubbins_prausnitz_1973, title={Application of Molecular Concepts of Predicting Properties Needed for Design}, volume={7}, journal={Chemical Engineering Education}, author={O'Connell, J.P. and Gubbins, K.E. and Prausnitz, J.M.}, year={1973}, pages={203} }
 @book{reed_gubbins_1973, title={Applied Statistical Mechanics}, publisher={McGraw-Hill}, author={Reed, T.M. and Gubbins, K.E.}, year={1973} }
 @article{wang_egelstaff_gubbins_1973, title={Monte Carlo study of perturbation theory for the radial distribution function}, volume={25}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977300100401}, DOI={10.1080/00268977300100401}, abstractNote={Monte Carlo calculations are reported for the radial distribution function g 2(r; λ) of a fluid in which the intermolecular pair potential is [u ref(r) + λu p(r)], u ref(r) being the Weeks-Chandler-Andersen (WCA) reference fluid, and [u ref(r) + u p(r)] being the Lennard-Jones (6, 12) fluid. The calculations are performed for λ values in the range 0 to 1, at the state condition ρσ3 = 0·80, kT/e = 0·719. It is shown that at high densities the perturbation expansion of g 2(r; λ = 1) about g 2(r; λ = 0) is rapidly convergent, but that the corresponding expansion for y 2(r; λ) = exp [βu(r; λ)] × g 2(r; λ) is not. In addition Monte Carlo estimates of the individual terms that contribute to the first-order perturbation term, (∂g 2/∂λ)λ=0, are presented. It is shown that these terms are individually large, but that (∂g 2/∂λ)λ=0 is small because there is strong cancellation between the various terms. Consequently, the calculation of (∂g 2/∂λ)λ=0 is highly sensitive to the approximation used to evaluate the indivi...}, number={2}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Wang, S.S. and Egelstaff, P.A. and Gubbins, K.E.}, year={1973}, month={Feb}, pages={461–467} }
 @article{wang_gray_egelstaff_gubbins_1973, title={Monte Carlo study of the pair correlation function for a liquid with non-central forces}, volume={21}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/0009-2614(73)80029-6}, DOI={10.1016/0009-2614(73)80029-6}, abstractNote={The pair correlation function g(R), giving the probability that the centers of two nonspherical molecules are a distance R apart irrespective of their orientations, has been studied by the Monte Carlo method. The pair potential model studied is of the type uo + ua, where uo is the isotropic Lennard-Jones (12,6) potential and ua is either a dipole-dipole, quadrupole-quadrupole, or anisotropic overlap interaction. Dipolar and quadrupolar forces are found to have a small effect on g(R), whereas anisotropic overlap forces have a large effect.}, number={1}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Wang, S.S. and Gray, C.G. and Egelstaff, P.A. and Gubbins, K.E.}, year={1973}, month={Aug}, pages={123–126} }
 @inproceedings{mo_gubbins_dufty_1973, title={Perturbation Theory for Dense Fluid Transport Properties}, booktitle={Proceedings of the Sixth ASME Symposium on Thermophysical Properties}, author={Mo, K.C. and Gubbins, K.E. and Dufty, J.W.}, year={1973} }
 @article{gubbins_1973, title={Perturbation methods for calculating properties of liquid mixtures}, volume={19}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690190403}, DOI={10.1002/aic.690190403}, abstractNote={AbstractPerturbation methods relate thermodynamic and transport properties of the system of interest (gas or liquid) to the known properties of some reference system; commonly used reference substances are hard sphere fluids and argon. Developments since 1967 are reviewed for both types of approach, with emphasis on applications to liquid mixtures of practical interest. Calculations for liquid mixtures of simple and complex molecules, gas solubility in liquids, fused salts, electrolytes, solvent extraction systems, and liquid metals are reviewed.}, number={4}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E.}, year={1973}, month={Jul}, pages={684–698} }
 @inbook{gubbins_1973, title={Thermal transport coefficients for dense fluids}, volume={1}, ISBN={9780851867502}, ISSN={2051-1582}, url={http://dx.doi.org/10.1039/9781847556929-00194}, DOI={10.1039/9781847556929-00194}, booktitle={Statistical Mechanics}, publisher={Royal Society of Chemistry}, author={Gubbins, K. E.}, year={1973}, month={Jan}, pages={194–253} }
 @article{tiepel_gubbins_1973, title={Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions}, volume={12}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160045a004}, DOI={10.1021/i160045a004}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThermodynamic Properties of Gases Dissolved in Electrolyte SolutionsErich W. Tiepel and Keith E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1973, 12, 1, 18–25Publication Date (Print):February 1, 1973Publication History Published online1 May 2002Published inissue 1 February 1973https://pubs.acs.org/doi/10.1021/i160045a004https://doi.org/10.1021/i160045a004research-articleACS PublicationsRequest reuse permissionsArticle Views171Altmetric-Citations32LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={1}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Tiepel, Erich W. and Gubbins, Keith E.}, year={1973}, month={Feb}, pages={18–25} }
 @article{mo_gubbins_dufty_1973, title={Transport Coefficients for Dense Fluids}, volume={18}, journal={Bulletin of the American Physical Society}, author={Mo, K.C. and Gubbins, K.E. and Dufty, J.W.}, year={1973}, pages={725} }
 @article{tham_gubbins_1972, title={Effect of salts on the diffusion of dissolved non-electrolytes}, volume={68}, ISSN={0300-9599}, url={http://dx.doi.org/10.1039/f19726801339}, DOI={10.1039/f19726801339}, abstractNote={Experimental measurements of the diffusion coefficient D1m of non-electrolytes in electrolyte solutions are reported at 25°C. The systems studied are methane in aqueous NaCl, NaBr, NaI, CaCl2 and LaCl3, neopentane in NaCl and CaCl2, and benzene in (Me)4NBr, (Et)4NBr and (n-Bu)4NBr solutions. In all cases, D1m was reduced by the addition of the salt. This decrease became greater as the ionic charge and ionic radius increased for a given ionic concentration. The fractional decrease in D1m was greater for neopentane than for methane. Experimental results are compared with the multicomponent rigid sphere kinetic theory. The model is able to account for qualitative trends in the behaviour of D1m for all of the systems except those involving tetra-alkyl-ammonium salts; the failure for these latter systems suggests that strong attractive forces are present, and that these forces have a pronounced influence on the collision dynamics.}, number={0}, journal={Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases}, publisher={Royal Society of Chemistry (RSC)}, author={Tham, M. K. and Gubbins, K. E.}, year={1972}, pages={1339} }
 @article{tiepel_gubbins_1972, title={Partial molal volumes of gases dissolved in electrolyte solutions}, volume={76}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100665a024}, DOI={10.1021/j100665a024}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPartial molal volumes of gases dissolved in electrolyte solutionsE. W. Tiepel and K. E. GubbinsCite this: J. Phys. Chem. 1972, 76, 21, 3044–3049Publication Date (Print):October 1, 1972Publication History Published online1 May 2002Published inissue 1 October 1972https://pubs.acs.org/doi/10.1021/j100665a024https://doi.org/10.1021/j100665a024research-articleACS PublicationsRequest reuse permissionsArticle Views193Altmetric-Citations65LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={21}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Tiepel, E. W. and Gubbins, K. E.}, year={1972}, month={Oct}, pages={3044–3049} }
 @article{gubbins_gray_1972, title={Perturbation theory for the angular pair correlation function in molecular fluids}, volume={23}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977200100171}, DOI={10.1080/00268977200100171}, abstractNote={Click to increase image sizeClick to decrease image size Additional informationNotes on contributorsC.G. GrayOn leave from Chemical Engineering Department, University of Florida, Gainesville, Florida 32601.}, number={1}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Gray, C.G.}, year={1972}, month={Jan}, pages={187–191} }
 @article{jalan_tham_gubbins_1972, title={Theory of diffusion of gases in protein solutions}, volume={50}, ISSN={0008-4034 1939-019X}, url={http://dx.doi.org/10.1002/cjce.5450500115}, DOI={10.1002/cjce.5450500115}, abstractNote={AbstractA theory based on a rigid sphere model is presented for the diffusion coefficient of dissolved gases (and liquids) in protein solutions. The only quantities needed in order to make calculations are the rigid sphere diameters and the solution density; methods are given for obtaining the diameters.The theory predicts that the ratio of the diffusion coefficient of the gas in protein solution to that in pure water is strongly dependent on the size of the protein molecule, but is insensitive to the properties of the solute gas. The theory gives good agreement with available experimental data for the effects of protein concentration and molecular properties on the diffusion coefficient.}, number={1}, journal={The Canadian Journal of Chemical Engineering}, publisher={Wiley}, author={Jalan, V. M. and Tham, M. K. and Gubbins, K. E.}, year={1972}, month={Feb}, pages={85–88} }
 @article{tiepel_gubbins_1972, title={Theory of gas solubility in mixed solvent systems}, volume={50}, ISSN={0008-4034 1939-019X}, url={http://dx.doi.org/10.1002/cjce.5450500309}, DOI={10.1002/cjce.5450500309}, abstractNote={AbstractA simplified form of perturbation theory for mixtures is applied to the prediction of gas solubility in mixed solvent systems. A method for the determination of Henry's Law constants for gases as a function of solvent composition for any general multicomponent solvent mixture is presented. The theory requires molecular parameters and solvent density to predict the gas solubility. For the accurate prediction of solubility of complex molecules if is necessary to use gas solubility data for the pure solvent; however, solvent mixture activity coefficient data are not required. Comparisons with experimental results indicate that the theory works well for both polar and nonpolar solvent mixtures, provided that the dissolved gas does not chemically combine or associate with the solvents.}, number={3}, journal={The Canadian Journal of Chemical Engineering}, publisher={Wiley}, author={Tiepel, E. W. and Gubbins, K. E.}, year={1972}, month={Jun}, pages={361–365} }
 @article{egelstaff_gray_gubbins_1971, title={Density hierarchy for the time-dependent correlation functions}, volume={37}, ISSN={0375-9601}, url={http://dx.doi.org/10.1016/0375-9601(71)90690-6}, DOI={10.1016/0375-9601(71)90690-6}, abstractNote={The density derivative of the time-dependent pair correlation function is related to the time-dependent triplet correlation function. This relation is one of a hierarchy, giving a generalization of the density hierarchy for the equilibrium correlation functions.}, number={4}, journal={Physics Letters A}, publisher={Elsevier BV}, author={Egelstaff, P.A. and Gray, C.G. and Gubbins, K.E.}, year={1971}, month={Dec}, pages={321–322} }
 @article{tham_gubbins_1971, title={Kinetic Theory of Multicomponent Dense Fluid Mixtures of Rigid Spheres}, volume={55}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1675518}, DOI={10.1063/1.1675518}, abstractNote={The Enskog theory of dense, rigid-sphere fluids is extended to the multicomponent case. Equations obtained for the transport coefficients reduce to Thorne's equations in the special case of two components. The theory is used to predict the effect of the various independent variables on the isothermal diffusion coefficients for a ternary rigid-sphere mixture. It is found that coupling can be important if the constituents have significantly different rigid-sphere diameters. The special case of a ternary mixture with one component dilute is also considered. Many of the trends observed for rigid-sphere mixtures are in agreement with experimental observations for mixtures of real fluids.}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tham, M. K. and Gubbins, K. E.}, year={1971}, month={Jul}, pages={268–279} }
 @inproceedings{tiepel_gubbins_1971, place={London}, title={Molecular Theory of Thermodynamic Factors in Solvent Extraction}, booktitle={Proceedings of the International Solvent Extraction Conference}, publisher={Society of Chemical Industry}, author={Tiepel, E.W. and Gubbins, K.E.}, year={1971} }
 @article{gubbins_smith_tham_tiepel_1971, title={Perturbation theory for the radial distribution function}, volume={22}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268977100103401}, DOI={10.1080/00268977100103401}, abstractNote={Perturbation theory is used to consider expansions for the radial distribution function, g 2(r), of a fluid with a soft core. We consider the Lennard-Jones (12, 6) potential and divide it into repulsive and attractive regions. In the repulsive region we expand the function exp (β u(r))g 2(r) about a hard sphere value. For the first-order contribution of the attractive region we consider a simple approximation to the exact analytical expression. The resulting g 2(r) is accurate at densities below about ρσ 3=0·5.}, number={6}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Gubbins, K.E. and Smith, W.R. and Tham, M.K. and Tiepel, E.W.}, year={1971}, month={Jan}, pages={1089–1105} }
 @article{tham_gubbins_1970, title={Correspondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic Fluids}, volume={9}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160033a010}, DOI={10.1021/i160033a010}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCorrespondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic FluidsM. J. Tham and K. E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1970, 9, 1, 63–70Publication Date (Print):February 1, 1970Publication History Published online1 May 2002Published inissue 1 February 1970https://pubs.acs.org/doi/10.1021/i160033a010https://doi.org/10.1021/i160033a010research-articleACS PublicationsRequest reuse permissionsArticle Views127Altmetric-Citations33LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={1}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Tham, M. J. and Gubbins, K. E.}, year={1970}, month={Feb}, pages={63–70} }
 @article{tham_walker_gubbins_1970, title={Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions}, volume={74}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100703a015}, DOI={10.1021/j100703a015}, abstractNote={Oxygen and hydrogen diffusion coefficients in aqueous potassium hydroxide electrolyte solutions at various temperatures and concentrations}, number={8}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Tham, Min J. and Walker, Robert Dixon and Gubbins, Keith E.}, year={1970}, month={Apr}, pages={1747–1751} }
 @article{tham_gubbins_1969, title={Correspondence Principle for Transport Properties of Dense Fluids. Pure Monatomic Fluids}, volume={8}, ISSN={0196-4313 1541-4833}, url={http://dx.doi.org/10.1021/i160032a031}, DOI={10.1021/i160032a031}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCorrespondence Principle for Transport Properties of Dense Fluids. Pure Monatomic FluidsM. J. Tham and K. E. GubbinsCite this: Ind. Eng. Chem. Fundamen. 1969, 8, 4, 791–795Publication Date (Print):November 1, 1969Publication History Published online1 May 2002Published inissue 1 November 1969https://pubs.acs.org/doi/10.1021/i160032a031https://doi.org/10.1021/i160032a031research-articleACS PublicationsRequest reuse permissionsArticle Views77Altmetric-Citations21LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={4}, journal={Industrial & Engineering Chemistry Fundamentals}, publisher={American Chemical Society (ACS)}, author={Tham, M. J. and Gubbins, K. E.}, year={1969}, month={Nov}, pages={791–795} }
 @article{tham_gubbins_1969, title={Free volume theory for self-diffusivity of simple nonpolar liquids}, volume={15}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690150238}, DOI={10.1002/aic.690150238}, abstractNote={AIChE JournalVolume 15, Issue 2 p. 306-307 Communication to the Editor Free volume theory for self-diffusivity of simple nonpolar liquids M. J. Tham, M. J. Tham University of Florida, Gainesville, FloridaSearch for more papers by this authorK. E. Gubbins, K. E. Gubbins University of Florida, Gainesville, FloridaSearch for more papers by this author M. J. Tham, M. J. Tham University of Florida, Gainesville, FloridaSearch for more papers by this authorK. E. Gubbins, K. E. Gubbins University of Florida, Gainesville, FloridaSearch for more papers by this author First published: March 1969 https://doi.org/10.1002/aic.690150238Citations: 2AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL No abstract is available for this article.Citing Literature Volume15, Issue2March 1969Pages 306-307 RelatedInformation}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Tham, M. J. and Gubbins, K. E.}, year={1969}, month={Mar}, pages={306–307} }
 @article{gubbins_tham_1969, title={Free volume theory for viscosity of simple nonpolar liquids. Part I. Pure components}, volume={15}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690150225}, DOI={10.1002/aic.690150225}, abstractNote={AbstractAn improved free volume theory is presented, and is shown to predict the variation of viscosity with temperature and pressure satisfactorily for liquids composed of simple, nonpolar molecules, when the density is greater than twice the critical value. Allowance is made for the temperature dependence of the minimum free volume for a jump, and for the density dependence of the activation energy at constant volume. Corresponding states relationships are provided for these quantities, the reducing parameters being the temperature and molal volum at the melting point.}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E. and Tham, M. J.}, year={1969}, month={Mar}, pages={264–269} }
 @article{gubbins_tham_1969, title={Free volume theory for viscosity of simple nonpolar liquids. Part II. Mixtures}, volume={15}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690150226}, DOI={10.1002/aic.690150226}, abstractNote={AbstractThe free volume equation for liquid viscosities is generalized to multicomponent mixtures. No experimental mixture data are needed in order to use the correlation. Calculated viscosities for liquid mixtures composed of molecules which approximately obey the Lennard‐Jones 6, 12 potential law show very good agreement with experimental data for eight binary systems.}, number={2}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E. and Tham, M. J.}, year={1969}, month={Mar}, pages={269–271} }
 @article{shoor_walker_gubbins_1969, title={Salting out of nonpolar gases in aqueous potassium hydroxide solutions}, volume={73}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100722a006}, DOI={10.1021/j100722a006}, abstractNote={Nonpolar gases solubilities in aqueous KOH solutions in temperature range 25 to 100 C, noting activity coefficients, salting out coefficients and heats of solution}, number={2}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Shoor, S. K. and Walker, Robert Dixon and Gubbins, K. E.}, year={1969}, month={Feb}, pages={312–317} }
 @article{shoor_gubbins_1969, title={Solubility of nonpolar gases in concentrated electrolyte solutions}, volume={73}, ISSN={0022-3654 1541-5740}, url={http://dx.doi.org/10.1021/j100723a005}, DOI={10.1021/j100723a005}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSolubility of nonpolar gases in concentrated electrolyte solutionsS. K. Shoor and K. E. GubbinsCite this: J. Phys. Chem. 1969, 73, 3, 498–505Publication Date (Print):March 1, 1969Publication History Published online1 May 2002Published inissue 1 March 1969https://pubs.acs.org/doi/10.1021/j100723a005https://doi.org/10.1021/j100723a005research-articleACS PublicationsRequest reuse permissionsArticle Views330Altmetric-Citations89LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts}, number={3}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Shoor, S. K. and Gubbins, K. E.}, year={1969}, month={Mar}, pages={498–505} }
 @article{brunet_gubbins_1969, title={Viscosity of binary liquid mixtures near the critical mixing point}, volume={65}, ISSN={0014-7672}, url={http://dx.doi.org/10.1039/tf9696501255}, DOI={10.1039/tf9696501255}, abstractNote={An experimental study has been made of the increase in visocisty that occurs for a binary liquid mixture close to the critical mixing point. Viscosities are reported at several temperatures and over the entire composition range for the systems phenol + water, aniline + cyclohexane, methanol + n-hexane, and methanol + cyclohexane. Comparison of the experimental results with the predictions of Fixman's theory of the anomalous viscosity effect reveals that the temperature dependence of the excess viscosity is well described by the theory. However, the theory is less successful in predicting the effect of composition on excess viscosity.}, journal={Transactions of the Faraday Society}, publisher={Royal Society of Chemistry (RSC)}, author={Brunet, J. and Gubbins, K. E.}, year={1969}, pages={1255} }
 @article{brunet_gubbins_1968, title={General Theory of the Long‐Range Pair‐Correlation Function}, volume={49}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1670043}, DOI={10.1063/1.1670043}, abstractNote={A general theory is presented for the long-range behavior of the pair-correlation function in a multi-component mixture, based on the thermodynamics of inhomogeneous systems. A set of nonlinear, coupled differential equations are obtained for the correlation function, and these reduced to linear equations under well-defined approximations. When applied to a one-component system, it is found that previously proposed equations of Ornstein and Zernike, and Hart are included as special cases of the linear theory. The assumptions implicit in these equations are clarified. The theory has also been used to obtain an asymptotic solution for the pair-correlation functions of a binary mixture. The conditions under which these equations reduce to expressions similar to those for pure fluids are investigated.}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brunet, J. and Gubbins, K. E.}, year={1968}, month={Dec}, pages={5265–5269} }
 @article{bhatia_gubbins_walker_1968, title={Mutual diffusion in concentrated aqueous potassium hydroxide solutions}, volume={64}, ISSN={0014-7672}, url={http://dx.doi.org/10.1039/tf9686402091}, DOI={10.1039/tf9686402091}, abstractNote={Experimental measurements have been made of the mutual diffusion coefficient of aqueous potassium hydroxide solutions over the concentration range from zero to saturated, using the diaphragm cell method of Stokes. Values are reported for three temperatures in the range 25–65°C. A simple activation theory of diffusion in concentrated electrolytes is presented, and is shown to describe satisfactorily the concentration dependence at each temperature. The behaviour of the mutual diffusion coefficient is compared with that of other transport coefficients of aqueous potassium hydroxide solutions, within the general framework of the activation theory.}, journal={Transactions of the Faraday Society}, publisher={Royal Society of Chemistry (RSC)}, author={Bhatia, R. N. and Gubbins, K. E. and Walker, R. D.}, year={1968}, pages={2091} }
 @article{gubbins_1968, title={Temperature Dependence of the Rigid‐Sphere Diameter in the Enskog Equations}, volume={48}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.1668817}, DOI={10.1063/1.1668817}, abstractNote={First Page}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gubbins, K. E.}, year={1968}, month={Feb}, pages={1404–1405} }
 @article{tham_gubbins_walker_1967, title={Densities of potassium hydroxide solutions}, volume={12}, ISSN={0021-9568 1520-5134}, url={http://dx.doi.org/10.1021/je60035a017}, DOI={10.1021/je60035a017}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDensities of potassium hydroxide solutionsMin J. Tham, Keith E. Gubbins, and Robert Dixon Walker Jr.Cite this: J. Chem. Eng. Data 1967, 12, 4, 525–526Publication Date (Print):October 1, 1967Publication History Published online1 May 2002Published inissue 1 October 1967https://pubs.acs.org/doi/10.1021/je60035a017https://doi.org/10.1021/je60035a017research-articleACS PublicationsRequest reuse permissionsArticle Views749Altmetric-Citations11LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts}, number={4}, journal={Journal of Chemical & Engineering Data}, publisher={American Chemical Society (ACS)}, author={Tham, Min J. and Gubbins, Keith E. and Walker, Robert Dixon, Jr.}, year={1967}, month={Oct}, pages={525–526} }
 @article{tham_bhatia_gubbins_1967, title={Steady-state method for studying diffusion of gases in liquids}, volume={22}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/0009-2509(67)80117-9}, DOI={10.1016/0009-2509(67)80117-9}, abstractNote={A steady-state diaphragm cell method for rapidly measuring the diffusion coefficient of gases in liquids is described. The method has been used to measure the diffusion coefficients of methane, ethane, propane, butane and carbon dioxide in water; the results obtained are compared with values from the literature. On décrit une méthode utilisant un diaphragme cellulaire à l'état stable pour mesurer rapidement le coefficient de diffusion des gaz dans les milieux liquides. La méthode a été employée pour la mesure des coefficients de diffusion du méthane, de l'éthane, du propane, du butane et du gaz carbonique dans l'eau; les résultats obtenus sont comparés avec les valeurs citées dans la littérature. Eine Dauerzustand-Membranzellenmethod zur schnellen Messung des Diffusionskoeffizienten von Gasen in Flüssigkeiten wird beschrieben. Die Methode wurde zur Messung der Diffusionskoeffizienten von Methan, Äthan, Propan, Butan und Kohlendioxyd in Wasser verwendet. Die erzielten Resultate werden mit den im Schrifttum enthaltenen Werten verglichen.}, number={3}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Tham, M.J. and Bhatia, K.K. and Gubbins, K.F.}, year={1967}, month={Mar}, pages={309–311} }
 @article{gubbins_bhatia_walker_1966, title={Diffusion of gases in electrolytic solutions}, volume={12}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.690120328}, DOI={10.1002/aic.690120328}, abstractNote={AbstractMeasurements of the diffusion coefficients of hydrogen and methane in strong aqueous electrolytes have been made with the use of the diaphragm cell method. The variation of the diffusion coefficients with electrolyte concentration, type of ion, and temperature has been studied over the electrolyte concentration range zero to saturated, and for temperatures in the range 25° to 65°C.The results have been interpreted with the Eyring rate theory. The presence of ions in water increases the activation energy for diffusion which results in a decrease in the diffusion coefficient. The increase in activation energy is represented by terms that are additive for the ions involved. The influence of ions on the diffusion coefficient increases rapidly with ionic charge, but seems to be little affected by temperature or solute for the systems studied.}, number={3}, journal={AIChE Journal}, publisher={Wiley}, author={Gubbins, Keith E. and Bhatia, Kamlesh K. and Walker, Robert D.}, year={1966}, month={May}, pages={548–552} }
 @article{gubbins_carden_walker_1965, title={Determination of Gas Solubilities in Electrolyte Solutions}, volume={3}, ISSN={0021-9665 1945-239X}, url={http://dx.doi.org/10.1093/chromsci/3.3.98}, DOI={10.1093/chromsci/3.3.98}, abstractNote={Journal Article Determination of Gas Solubilities in Electrolyte Solutions Get access Keith E. Gubbins, Keith E. Gubbins Search for other works by this author on: Oxford Academic PubMed Google Scholar Stanley N. Carden, Stanley N. Carden Search for other works by this author on: Oxford Academic PubMed Google Scholar Robert D. Walker, Jr. Robert D. Walker, Jr. Chemical Engineering Department, University of Florida, Gainesville, Florida Search for other works by this author on: Oxford Academic PubMed Google Scholar Journal of Chromatographic Science, Volume 3, Issue 3, March 1965, Pages 98–99, https://doi.org/10.1093/chromsci/3.3.98 Published: 01 March 1965 Article history Received: 26 September 1964 Published: 01 March 1965}, number={3}, journal={Journal of Chromatographic Science}, publisher={Oxford University Press (OUP)}, author={Gubbins, K. E. and Carden, S. N. and Walker, R. D.}, year={1965}, month={Mar}, pages={98–99} }
 @article{gubbins_carden_walker_1965, title={Determination of Gas Solubilities in Liquids}, volume={3}, ISSN={0021-9665 1945-239X}, url={http://dx.doi.org/10.1093/chromsci/3.10.330}, DOI={10.1093/chromsci/3.10.330}, abstractNote={Abstract : Gas chromatography provides a convenient and rapid means for the determination of the solubility of gases in liquids. Dissolved gases are readily removed from solution by dispersing a stream of the helium carrier gas through the liquid sample, and passing the gases to a suitable detector. Techniques based on this principle involve the syringe injection of a liquid sample into a suitable gas-stripping cell. However, the transfer of the sample may readily lead to errors, particularly when the liquid temperature differs appreciably from ambient. A technique is described which overcomes these difficulties and simplifies the operations involved. The method should be readily adaptable to any gas-liquid system.}, number={10}, journal={Journal of Chromatographic Science}, publisher={Oxford University Press (OUP)}, author={Gubbins, K. E. and Carden, S. N. and Walker, R. D.}, year={1965}, month={Oct}, pages={330–332} }
 @article{gubbins_walker_1965, title={Solubility of Oxygen and Hydrocarbons in Phosphoric Acid}, volume={112}, journal={Journal of the Electrochemical Society}, author={Gubbins, K.E. and Walker, R.D.}, year={1965}, pages={C175} }
 @article{gubbins_walker_1965, title={The Solubility and Diffusivity of Oxygen in Electrolytic Solutions}, volume={112}, ISSN={0013-4651}, url={http://dx.doi.org/10.1149/1.2423575}, DOI={10.1149/1.2423575}, abstractNote={Measurements of the solubility of oxygen in sulfuric acid, phosphoric acid, and potassium hydroxide are reported, together with values of the diffusivity of oxygen in potassium hydroxide solutions at 25°C. It is shown that for the electrolyte concentrations commonly employed in fuel cells the solubility and diffusivity of oxygen may each be reduced to as little as 2% of their corresponding values for pure water.}, number={5}, journal={Journal of The Electrochemical Society}, publisher={The Electrochemical Society}, author={Gubbins, Keith E. and Walker, Robert D.}, year={1965}, pages={469} }
 @article{morris_gubbins_watkins_1964, place={London}, title={Solid Mixing Studies in Fluidized Beds}, volume={42}, journal={Transaction of the Institution of Chemical Engineers}, author={Morris, D.R. and Gubbins, K.E. and Watkins, S.B.}, year={1964}, pages={323} }
 @article{gubbins_walker_1964, title={The Solubility and Diffusivity of Oxygen in Fuel Cell Electrolytes}, volume={111}, journal={Journal of the Electrochemical Society}, author={Gubbins, K.E. and Walker, R.D.}, year={1964}, pages={C178} }
 @article{haile_mo_gubbins_1976, place={Boston, MA}, title={Viscosity of Cryogenic Liquid Mixtures, Including LNG}, volume={21}, DOI={10.1007/978-1-4757-0208-8_59}, journal={Advances in Cryogenic Engineering}, publisher={Springer}, author={Haile, J.M. and Mo, K.C. and Gubbins, K.E.}, year={1976}, pages={501–508} }