Works (597)
2025 article
A perspective on characterization of porous materials: the melting line and triple point
An, R., Le, R., Gubbins, K. E., Śliwinska-Bartkowiak, M., & Thommes, M. (2025, March 22). Adsorption, Vol. 31.
open access via doi.org (publisher)
2025 article
Quantum one-dimensional materials at low temperature: Pre-critical effects, long-range correlations, and specific heats
Gil-Villegas, A., Gubbins, K. E., Santiso, E. E., & Shang, C. (2025, December 24). The Journal of Chemical Physics, Vol. 12.
2023 article
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
Shi, K., Smith, E. R., Santiso, E. E., & Gubbins, K. E. (2023, January 16). The Journal of Chemical Physics, Vol. 158.
2023 article
The Nanoscale Wetting Parameter and Its Role in Interfacial Phenomena: Phase Transitions in Nanopores
An, R., Addington, C. K., Long, Y., Rotnicki, K., Śliwinska-Bartkowiak, M., Thommes, M., & Gubbins, K. E. (2023, December 14). Langmuir, Vol. 39, pp. 18730–18745.
2021 article
Can we define a unique microscopic pressure in inhomogeneous fluids?
Shi, K., Santiso, E. E., & Gubbins, K. E. (2021, February 22). The Journal of Chemical Physics, Vol. 154.
2021 article
Gerhard Findenegg (1938–2019)
Schoen, M., Evans, R., Gubbins, K. E., Rabe, J. P., Thommes, M., & Jackson, G. (2021, July 26). Molecular Physics, Vol. 7.
2020 article
Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces
Shi, K., Santiso, E. E., & Gubbins, K. E. (2020, January 27). Langmuir, Vol. 36, pp. 1822–1838.
2020 article
Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning
Qiao, C., Yu, X., Song, X., Zhao, T., Xu, X., Zhao, S., & Gubbins, K. E. (2020, July 6). Langmuir, Vol. 36, pp. 8527–8536.
2020 article
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube
Shi, K., Shen, Y., Santiso, E. E., & Gubbins, K. E. (2020, July 27). Journal of Chemical Theory and Computation, Vol. 16, pp. 5548–5561.
2020 article
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
Long, Y., Palmer, J. C., Coasne, B., Shi, K., Śliwińska-Bartkowiak, M., & Gubbins, K. E. (2020, January 1). Physical Chemistry Chemical Physics, Vol. 22, pp. 9826–9830.
2020 article
The Young–Laplace equation for a solid–liquid interface
Hijes, P. M., Shi, K., Noya, E. G., Santiso, E. E., Gubbins, K. E., Sanz, E., & Vega, C. (2020, November 19). The Journal of Chemical Physics, Vol. 153.
2019 journal article
Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces
Langmuir, 35(17), 5975–5986.
2019 article
Structure of ice confined in carbon and silica nanopores
Jażdżewska, M., Śliwińska-Bartkowiak, M., Domin, K., Chudoba, D. M., Beskrovnyi, A. I., Neov, D. S., & Gubbins, K. E. (2019, June 3). Bulletin of Materials Science, Vol. 42.
2018 journal article
High-density equation of state for a two-dimensional Lennard-Jones solid
The Journal of Chemical Physics, 148(17), 174505.
2018 article
Surface-Driven High-Pressure Processing
Gubbins, K. E., Gu, K., Huang, L., Long, Y., Mansell, J. M., Santiso, E. E., … Srivastava, D. (2018, May 21). Engineering, Vol. 4, pp. 311–320.
2018 journal article
The pressure in interfaces having cylindrical geometry
The Journal of Chemical Physics, 149(8), 084109.
2017 journal article
Adhesion and friction in polymer films on solid substrates: conformal sites analysis and corresponding surface measurements
Soft Matter, 13(19), 3492–3505.
2017 journal article
Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins
Langmuir, 33(42), 11417–11428.
2017 journal article
Computationally Mapping pKa Shifts due to the Presence of a Polyelectrolyte Chain around Milk Proteins
Langmuir, 33, 11417–11428.
2017 journal article
Computer simulation of conductive linear sulfur chains confined in carbon nanotubes
Molecular Simulation, 43(7), 519–525.
2017 conference paper
Effect of Confinement on Melting in Nanopores
Spin Orbitronics and Topological Properties of Nanostructures. Presented at the Symmetry and Structural Properties of Condensed Matter.
Event: Symmetry and Structural Properties of Condensed Matter
2017 article
Molecular Modeling and Adsorption Properties of Ordered Silica-Templated CMK Mesoporous Carbons
Jain, S. K., Pellenq, R. J.-M., Gubbins, K. E., & Peng, X. (2017, February 6). Langmuir, Vol. 33, pp. 2109–2121.
2017 journal article
Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions
Langmuir, 33(42), 11231–11245.
2017 journal article
The Nitric Oxide Dimer Reaction in Carbon Nanopores
The Journal of Physical Chemistry B, 122(13), 3604–3614.
2016 journal article
Effect of confinement in nano-porous materials on the solubility of a supercritical gas
Molecular Physics, 114(22), 3294–3306.
2016 article
Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecular anchoring
Cattes, S. M., Gubbins, K. E., & Schoen, M. (2016, May 17). The Journal of Chemical Physics, Vol. 144.
2016 journal article
Structure of Ice in Confinement: Water in Mesoporous Carbons
Journal of Chemical & Engineering Data, 61(12), 4252–4260.
2015 journal article
Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation
Zeitschrift Für Physikalische Chemie, 229(7-8), 1211–1223.
2015 journal article
Liquid–Solid Nanofriction and Interfacial Wetting
Langmuir, 32(3), 743–750.
2015 article
Melting of Eutectic Mixtures in Silica and Carbon Nanopores
Sliwinska-Bartkowiak, M., Jazdzewska, M., Trafas, M., Kaczmarek-Klinowska, M., & Gubbins, K. E. (2015, September 15). Journal of Chemical & Engineering Data, Vol. 60, pp. 3093–3100.
2015 article
Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective
Gubbins, K. E. (2015, December 24). Fluid Phase Equilibria, Vol. 416, pp. 3–17.
2014 article
Influence of microroughness on the wetting properties of nano-porous silica matrices
Śliwińska-Bartkowiak, M., Sterczyńska, A., Long, Y., & Gubbins, K. E. (2014, August 18). Molecular Physics, Vol. 112, pp. 2365–2371.
2014 article
Pressure effects in confined nanophases
Coasne, B., Long, Y., & Gubbins, K. E. (2014, February 5). Molecular Simulation, Vol. 40, pp. 721–730.
2014 journal article
Thermodynamics of confined nano-phases
The Journal of Chemical Thermodynamics, 74, 169–183.
2014 article
Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations
Huang, L., Gubbins, K. E., Li, L., & Lu, X. (2014, November 25). Langmuir, Vol. 30, pp. 14832–14840.
2013 journal article
Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal
The Journal of Chemical Physics, 139(19), 194707.
2013 article
Dynamics of nanoconfined water under pressure
Diallo, S. O., Jażdżewska, M., Palmer, J. C., Mamontov, E., Gubbins, K. E., & Śliwińska-Bartkowiak, M. (2013, August 26). Physical Review E, Vol. 88.
2013 journal article
On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness
The Journal of Chemical Physics, 139(14), 144701.
2013 article
Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation
Huang, L., Bandosz, T., Joshi, K. L., Duin, A. C. T., & Gubbins, K. E. (2013, January 15). The Journal of Chemical Physics, Vol. 138.
2013 article
The theory of non-electrolyte solutions: an historical review
Gubbins, K. E. (2013, August 12). Molecular Physics, Vol. 111, pp. 3666–3697.
2012 article
Activation of water on the TiO2 (110) surface: The case of Ti adatoms
Miao, M., Liu, Y., Wang, Q., Wu, T., Huang, L., Gubbins, K. E., & Nardelli, M. B. (2012, February 8). The Journal of Chemical Physics, Vol. 136.
2012 article
Analysis of the solvation structure of rubidium bromide under nanoconfinement
Phillips, K. A., Palmer, J. C., & Gubbins, K. E. (2012, November 26). Molecular Simulation, Vol. 38, pp. 1209–1220.
2012 journal article
High pressure effect in nanoporous carbon materials: Effects of pore geometry
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 437, 33–41.
2012 article
Imprinting substrate structures onto a nematic liquid crystal
Greschek, M., Gubbins, K. E., & Schoen, M. (2012, October 11). The Journal of Chemical Physics, Vol. 137.
2012 article
Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke
Gubbins, K. E., & Meunier, M. (2012, November 26). Molecular Simulation, Vol. 38, pp. 1169–1170.
2012 journal article
Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study
Physical Chemistry Chemical Physics, 14(48), 16536.
2012 journal article
ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
Physical Chemistry Chemical Physics, 14(32), 11327.
2012 article
Self-assembly of model amphiphilic Janus particles
Rosenthal, G., Gubbins, K. E., & Klapp, S. H. L. (2012, May 4). The Journal of Chemical Physics, Vol. 136.
2012 journal article
Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres
Physical Chemistry Chemical Physics, 14(19), 7145.
2011 article
Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study
Palmer, J. C., Moore, J. D., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2011, January 1). Physical Chemistry Chemical Physics, Vol. 13, pp. 3985–3996.
2011 journal article
An Apparent Critical Point in Binary Mixtures of Nitrotoluene with Alkanes: Experimental and Simulation Study
Journal of Computational Methods in Sciences and Engineering, 10, 575–586.
2011 article
Atomistic models for disordered nanoporous carbons using reactive force fields
Palmer, J. C., & Gubbins, K. E. (2011, August 21). Microporous and Mesoporous Materials, Vol. 154, pp. 24–37.
2011 article
Novel ice structures in carbon nanopores: pressure enhancement effect of confinement
Jazdzewska, M., Śliwinska-Bartkowiak, M. M., Beskrovnyy, A. I., Vasilovskiy, S. G., Ting, S.-W., Chan, K.-Y., … Gubbins, K. E. (2011, January 1). Physical Chemistry Chemical Physics, Vol. 13, pp. 9008–9013.
2011 article
Pressure enhancement in carbon nanopores: a major confinement effect
Long, Y., Palmer, J. C., Coasne, B., Śliwinska-Bartkowiak, M., & Gubbins, K. E. (2011, January 1). Physical Chemistry Chemical Physics, Vol. 13, pp. 17163–17170.
2011 article
Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model
Palmer, J. C., Moore, J. D., Brennan, J. K., & Gubbins, K. E. (2011, January 10). The Journal of Physical Chemistry Letters, Vol. 2, pp. 165–169.
2011 monograph
Theory of Molecular FluidsVolume 2: Applications
2011 article
Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites
Petit, C., Huang, L., Jagiello, J., Kenvin, J., Gubbins, K. E., & Bandosz, T. J. (2011, October 4). Langmuir, Vol. 27, pp. 13043–13051.
2011 article
Under pressure: Quasi-high pressure effects in nanopores
Long, Y., Palmer, J. C., Coasne, B., Śliwinska-Bartkowiak, M., & Gubbins, K. E. (2011, August 2). Microporous and Mesoporous Materials, Vol. 154, pp. 19–23.
2010 article
Adsorption and diffusion of argon in disordered nanoporous carbons
Palmer, J. C., Moore, J. D., Brennan, J. K., & Gubbins, K. E. (2010, December 10). Adsorption, Vol. 17, pp. 189–199.
2010 article
Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. (2010, December 21). Physical Chemistry Chemical Physics, Vol. 13, pp. 3748–3757.
2010 journal article
Dissociation of water over Ti-decorated C60
The Journal of Chemical Physics, 133(8), 084510.
2010 article
Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles
Liu, Y.-C., Moore, J. D., Roussel, T. J., & Gubbins, K. E. (2010, January 1). Physical Chemistry Chemical Physics, Vol. 12, pp. 6632–6640.
2010 article
Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation
Coasne, B., Czwartos, J., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2010, August 24). The Journal of Chemical Physics, Vol. 133.
2010 article
Melting Behavior of Bromobenzene within Carbon Nanotubes
Sliwinska-Bartkowiak, M., Jazdzewska, M., Gubbins, K. E., & Huang, L. (2010, August 25). Journal of Chemical & Engineering Data, Vol. 55, pp. 4183–4189.
2010 article
Molecular Modeling of Matter: Impact and Prospects in Engineering
Gubbins, K. E., & Moore, J. D. (2010, February 2). Industrial & Engineering Chemistry Research, Vol. 49, pp. 3026–3046.
2010 article
The role of molecular modeling in confined systems: impact and prospects
Gubbins, K. E., Liu, Y.-C., Moore, J. D., & Palmer, J. C. (2010, November 30). Physical Chemistry Chemical Physics, Vol. 13, pp. 58–85.
2010 article
Ti-decorated C60 as catalyst for hydrogen generation and storage
Huang, L., Liu, Y.-C., Gubbins, K. E., & Nardelli, M. B. (2010, February 8). Applied Physics Letters, Vol. 96.
2010 article
Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes
Chen, Q., Moore, J. D., Liu, Y.-C., Roussel, T. J., Wang, Q., Wu, T., & Gubbins, K. E. (2010, September 1). The Journal of Chemical Physics, Vol. 133.
2009 chapter
Ab initio simulations of chemical reactions in nanostructured carbon materials
In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,
Ed(s): . V. A. Basiuk & P. Ugliengo
2009 article
Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. (2009, August 11). Langmuir, Vol. 25, pp. 10648–10659.
2009 article
Adsorption and diffusion of argon confined in ordered and disordered microporous carbons
Moore, J. D., Palmer, J. C., Liu, Y.-C., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2009, December 29). Applied Surface Science, Vol. 256, pp. 5131–5136.
2009 conference paper
Crossover from Single-File to Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures
In C. Chmelik, N. Kanellopoulos, J. Kärger, & D. Theodorou (Eds.), Diffusion Fundamentals III: Athens 2009 (pp. 164–182). Leipzig: Leipziger Universitätsverlag.
Ed(s): C. Chmelik, N. Kanellopoulos, J. Kärger & D. Theodorou
Event: Diffusion Fundamentals at Athens, Greece on August 23-26, 2009
2009 article
Detailed structural models for activated carbons from molecular simulation
Palmer, J. C., Brennan, J. K., Hurley, M. M., Balboa, A., & Gubbins, K. E. (2009, June 22). Carbon, Vol. 47, pp. 2904–2913.
2009 article
Effect of Pressure on the Freezing of Pure Fluids and Mixtures Confined in Nanopores
Coasne, B., Czwartos, J., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2009, July 23). The Journal of Physical Chemistry B, Vol. 113, pp. 13874–13881.
2009 article
Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes
Chen, Q., Wang, Q., Liu, Y.-C., Wu, T., Kang, Y., Moore, J. D., & Gubbins, K. E. (2009, July 1). The Journal of Chemical Physics, Vol. 131.
2009 chapter
H2 Adsorption in Pristine and Li-Doped Carbon Replicas of FAU and EMT Zeolites
In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII: Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 32–39).
Ed(s): S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos & N. Seaton
Event: 8th International Symposium on the Characterisation of Porous Solids at University of Edinburgh on June 10-13, 2008
2009 conference paper
Hybrid Reverse Monte Carlo Simulations of Nano-Porous Carbons
In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII, Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 56–63). Cambridge: Royal Society of Chemistry.
Ed(s): S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos & N. Seaton
Event: 8th International Conference on Characterization of Porous Solids
2009 article
Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand
Roussel, T., Bichara, C., Gubbins, K. E., & Pellenq, R. J.-M. (2009, May 7). The Journal of Chemical Physics, Vol. 130.
2009 article
Melting of mixtures in silica nanopores
Czwartos, J., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2009, October 13). Pure and Applied Chemistry, Vol. 81, pp. 1953–1959.
2009 article
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
Palmer, J. C., Llobet, A., Yeon, S.-H., Fischer, J. E., Shi, Y., Gogotsi, Y., & Gubbins, K. E. (2009, November 25). Carbon, Vol. 48, pp. 1116–1123.
2009 article
Molecular design of photoactive acenes for organic photovoltaics
Huang, L., Rocca, D., Baroni, S., Gubbins, K. E., & Nardelli, M. B. (2009, May 15). The Journal of Chemical Physics, Vol. 130.
2009 journal article
Multiscale Modeling of the Self-Assembly of Nonionic Poly(oxyethylene) Alkyl Ether Surfactants in Bulk and on Solid Surfaces
Abstracts of Papers of the American Chemical Society, 237.
2009 journal article
Surface Nanostructure, Diffusion and Catalysis: The Role of Confinement and Surface Chemistry
Abstracts of Papers of the American Chemical Society, 237.
2008 article
A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons
Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008, January 15). The Journal of Chemical Physics, Vol. 128.
2008 article
Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation
Huang, L., Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008, June 3). The Journal of Chemical Physics, Vol. 128.
2008 article
Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes
Liu, Y.-C., Shen, J.-W., Gubbins, K. E., Moore, J. D., Wu, T., & Wang, Q. (2008, March 28). Physical Review B, Vol. 77.
2008 article
Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses
Sliwinska-Bartkowiak, M., Jazdzewska, M., Huang, L. L., & Gubbins, K. E. (2008, January 1). Physical Chemistry Chemical Physics, Vol. 10, pp. 4909–4919.
2008 article
Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies
Bhattacharya, S., Coasne, B., Hung, F. R., & Gubbins, K. E. (2008, December 19). Langmuir, Vol. 25, pp. 5802–5813.
2008 chapter
Models of Porous Carbons
In Adsorption by Carbons (pp. 103–132).
2008 article
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes
Shao, Q., Huang, L., Zhou, J., Lu, L., Zhang, L., Lu, X., … Shen, W. (2008, January 1). Physical Chemistry Chemical Physics, Vol. 10, pp. 1896–1906.
2008 article
Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons
Lísal, M., Cosoli, P., Smith, W. R., Jain, S. K., & Gubbins, K. E. (2008, August 13). Fluid Phase Equilibria, Vol. 272, pp. 18–31.
2008 article
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
Turner, C. H., Brennan, J. K., Lísal, M., Smith, W. R., Johnson, J. K., & Gubbins, K. E. (2008, February 1). Molecular Simulation, Vol. 34, pp. 119–146.
2007 article
A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials
Hung, F. R., Coasne, B., Gubbins, K. E., Siperstein, F. R., Thommes, M., & Sliwinska-Bartkowiak, M. (2007, January 1). Studies in Surface Science and Catalysis, Vol. 160, pp. 153–160.
2007 chapter
Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials
In V. A. Basiuk & P. Ugliengo (Eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials. Valencia, CA: American Scientific Publishers.
Ed(s): V. Basiuk & P. Ugliengo
2007 article
Adsorption and dynamics of argon in porous carbons
European Physical Journal. Special Topics, Vol. 141, pp. 121–125.
2007 article
An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study
Ratajczak, B., Śliwińska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2007, September 28). Journal of Non-Crystalline Solids, Vol. 353, pp. 4565–4569.
2007 article
Anisotropic Self-Diffusion in Nanofluidic Structures
Bock, H., Gubbins, K. E., & Schoen, M. (2007, July 26). The Journal of Physical Chemistry C, Vol. 111, pp. 15493–15504.
2007 article
Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment
Hung, F. R., Bhattacharya, S., Coasne, B., Thommes, M., & Gubbins, K. E. (2007, September 20). Adsorption, Vol. 13, pp. 425–437.
2007 article
Coarse Graining of Nonbonded Degrees of Freedom
Bock, H., Gubbins, K. E., & Klapp, S. H. L. (2007, June 26). Physical Review Letters, Vol. 98.
2007 journal article
Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design
ChemInform, 38(34).
2007 article
Confinement effects on chemical reactions—Toward an integrated rational catalyst design
Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, January 10). Applied Surface Science, Vol. 253, pp. 5570–5579.
2007 chapter
Confinement effects on freezing of binary mixtures
In Studies in Surface Science and Catalysis (Vol. 160, pp. 667–674).
2007 article
Crossover from Normal to Inverse Temperature Dependence in the Adsorption of Nonionic Surfactants at Hydrophilic Surfaces and Pore Walls
Dietsch, O., Eltekov, A., Bock, H., Gubbins, K. E., & Findenegg, G. H. (2007, October 5). The Journal of Physical Chemistry C, Vol. 111, pp. 16045–16054.
2007 article
Freezing of argon in ordered and disordered porous carbon
Coasne, B., Jain, S. K., Naamar, L., & Gubbins, K. E. (2007, August 15). Physical Review B, Vol. 76.
2007 article
Isomerization kinetics of small hydrocarbons in confinement
Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2007, November 7). Adsorption, Vol. 14, pp. 181–188.
2007 article
Modeling Triblock Surfactant Templated Mesoporous Silicas (MCF and SBA-15): A Mimetic Simulation Study
Bhattacharya, S., Coasne, B., Hung, F. R., & Gubbins, K. E. (2007, January 1). Studies in Surface Science and Catalysis, Vol. 160, pp. 527–534.
2007 article
Molecular Dynamics Study on Diameter Effect in Structure of Ethanol Molecules Confined in Single-Walled Carbon Nanotubes
Shao, Q., Huang, L. L., Zhou, J., Lu, L. H., Zhang, L. Z., Lu, X. H., … al. (2007, August 24). The Journal of Physical Chemistry C, Vol. 111, pp. 15677–15685.
2007 article
Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. (2007, October 5). Adsorption, Vol. 13, pp. 485–490.
2007 conference paper
STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD
Adsorption. Presented at the Selected Reports at the 4th Pacific Basin Conference on Adsorption Science and Technology.
Event: Selected Reports at the 4th Pacific Basin Conference on Adsorption Science and Technology
2007 article
Stability of porous carbon structures obtained from reverse monte carlo using tight binding and bond order hamiltonians
Jain, S. K., Fuhr, J., Pellenq, R. J.-M., Pikunic, J. P., Bichara, C., & Gubbins, K. E. (2007, January 1). Studies in Surface Science and Catalysis, Vol. 160, pp. 169–176.
2006 article
Adsorption and structure of argon in activated porous carbons
Coasne, B., Gubbins, K. E., Hung, F. R., & Jain, S. K. (2006, June 1). Molecular Simulation, Vol. 32, pp. 557–566.
2006 article
Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons
Coasne, B., Jain, S. K., & Gubbins, K. E. (2006, October 18). Molecular Physics, Vol. 104, pp. 3491–3499.
2006 article
Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde
Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2006, August 24). The Journal of Chemical Physics, Vol. 125.
2006 article
Effects of confinement on freezing and melting
Alba-Simionesco, C., Coasne, B., Dosseh, G., Dudziak, G., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. (2006, January 23). Journal of Physics Condensed Matter, Vol. 18, pp. R15–68.
2006 article
Fast Method for Computing Pore Size Distributions of Model Materials
Bhattacharya, S., & Gubbins, K. E. (2006, August 1). Langmuir, Vol. 22, pp. 7726–7731.
2006 journal article
Freezing of fluids confined in a disordered nanoporous structure
Physical Review Letters, 97(10).
2006 article
GCMC simulations of dynamic structural change of Cu–organic crystals with N2adsorption
Ohba, T., Inaguma, Y., Kondo, A., Kanoh, H., Noguchi, H., Gubbins, K. E., … Kaneko, K. (2006, March 1). Journal of Experimental Nanoscience, Vol. 1, pp. 91–95.
2006 conference paper
Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies
2006 International Conference on Nanoscience and Nanotechnology. Presented at the 2006 International Conference on Nanoscience and Nanotechnology.
Event: 2006 International Conference on Nanoscience and Nanotechnology
2006 article
Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials
Silbermann, J. R., Klapp, S. H. L., Schoen, M., Chennamsetty, N., Bock, H., & Gubbins, K. E. (2006, February 15). The Journal of Chemical Physics, Vol. 124.
2006 article
Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method
Jain, S. K., Pellenq, R. J.-M., Pikunic, J. P., & Gubbins, K. E. (2006, October 28). Langmuir, Vol. 22, pp. 9942–9948.
2006 article
Molecular modeling and adsorption properties of porous carbons
Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, July 4). Carbon, Vol. 44, pp. 2445–2451.
2006 article
Ring Connectivity: Measuring Network Connectivity in Network Covalent Solids
Jain, S. K., & Gubbins, K. E. (2006, December 21). Langmuir, Vol. 23, pp. 1123–1130.
2006 article
Simulated water adsorption in chemically heterogeneous carbon nanotubes
Striolo, A., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. (2006, February 15). The Journal of Chemical Physics, Vol. 124.
2006 article
Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies
Nguyen, T. X., Bhatia, S. K., Jain, S. K., & Gubbins, K. E. (2006, June 1). Molecular Simulation, Vol. 32, pp. 567–577.
2005 article
Adsorption and catalysis: The effect of confinement on chemical reactions
Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. (2005, April 10). Applied Surface Science, Vol. 252, pp. 766–777.
2005 article
Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness
Coasne, B., Hung, F. R., Pellenq, R. J.-M., Siperstein, F. R., & Gubbins, K. E. (2005, November 24). Langmuir, Vol. 22, pp. 194–202.
2005 article
An experimental study of melting of CCl4 in carbon nanotubes
Jazdzewska, M., Hung, F. R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2005, January 1). Physical Chemistry Chemical Physics, Vol. 7, pp. 3884–3887.
2005 article
Argon and Nitrogen Adsorption in Disordered Nanoporous Carbons: Simulation and Experiment
Pikunic, J., Llewellyn, P., Pellenq, R., & Gubbins, K. E. (2005, April 6). Langmuir, Vol. 21, pp. 4431–4440.
2005 article
Coarse-grained potentials from Widom's particle insertion method
Chennamsetty, N., Bock, H., & Gubbins, K. (2005, October 6). Molecular Physics, Vol. 103, pp. 3185–3193.
2005 article
Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide
Chennamsetty, N., Bock, H., Scanu, L. F., Siperstein, F. R., & Gubbins, K. E. (2005, February 26). The Journal of Chemical Physics, Vol. 122.
2005 article
Dissociation of Water on Defective Carbon Substrates
Kostov, M. K., Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2005, September 23). Physical Review Letters, Vol. 95.
2005 article
Domain theory for capillary condensation hysteresis
Coasne, B., Gubbins, K. E., & Pellenq, R. J.-M. (2005, July 25). Physical Review B, Vol. 72.
2005 journal article
Effect of Confinement on Chemical Reactions
Adsorption, 11(S1), 349–354.
2005 journal article
Effect of Confinement on Freezing of CCl4 in Cylindrical Pores
Adsorption, 11(S1), 391–396.
2005 article
Effect of Temperature on the Adsorption of Water in Porous Carbons
Striolo, A., Gubbins, K. E., Gruszkiewicz, M. S., Cole, D. R., Simonson, J. M., Chialvo, A. A., … More, K. L. (2005, September 2). Langmuir, Vol. 21, pp. 9457–9467.
2005 article
Effects of Activation on the Structure and Adsorption Properties of a Nanoporous Carbon Using Molecular Simulation
Jain, S. K., Pikunic, J. P., Pellenq, R. J.-M., & Gubbins, K. E. (2005, July 1). Adsorption, Vol. 11, pp. 355–360.
2005 article
Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation
Czwartos, J., Coasne, B., Gubbins, K., Hung, F. R., & Sliwinska-Bartkowiak, M. (2005, October 6). Molecular Physics, Vol. 103, pp. 3103–3113.
2005 article
Freezing of Mixtures Confined in a Slit Nanopore
Coasne, B., Czwartos, J., Gubbins, K., Hung, F. R., & Sliwinska-Bartkowiak, M. (2005, July 1). Adsorption, Vol. 11, pp. 301–306.
2005 article
Freezing/melting of Lennard-Jones fluids in carbon nanotubes
Hung, F. R., Gubbins, K. E., Radhakrishnan, R., Szostak, K., Béguin, F., Dudziak, G., & Sliwinska-Bartkowiak, M. (2005, March 2). Applied Physics Letters, Vol. 86.
2005 article
Modeling triblock surfactant-templated mesostructured cellular foams
Bhattacharya, S., & Gubbins, K. E. (2005, October 1). The Journal of Chemical Physics, Vol. 123, p. 134907.
2005 article
Molecular modeling of freezing of simple fluids confined within carbon nanotubes
Hung, F. R., Coasne, B., Santiso, E. E., Gubbins, K. E., Siperstein, F. R., & Sliwinska-Bartkowiak, M. (2005, April 8). The Journal of Chemical Physics, Vol. 122.
2005 article
Molecular simulation of gas adsorption in realistic models of silica nanopores
Coasne, B., Hung, F. R., Siperstein, F. R., & Gubbins, K. E. (2005, August 28). European Journal of Control, Vol. 30, pp. 375–383.
2005 journal article
Molecular-Based Equations of State at the Graduate Level
Chemical Engineering Education, 39, 250–257.
2005 journal article
Pacific Rim Conference on Nanoscience
Molecular Simulation, 31, 385–388.
2005 article
Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores
Striolo, A., Naicker, P. K., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. (2005, July 1). Adsorption, Vol. 11, pp. 397–401.
2005 article
Solid/solid phase transitions in confined thin films: A zero temperature approach
Bock, H., Gubbins, K. E., & Ayappa, K. G. (2005, February 26). The Journal of Chemical Physics, Vol. 122.
2005 article
Temperature Effect on Adsorption/Desorption Isotherms for a Simple Fluid Confined within Various Nanopores
Coasne, B., Gubbins, K. E., & Pellenq, R. J.-M. (2005, July 1). Adsorption, Vol. 11, pp. 289–294.
2005 article
The Effect of Pore Connectivity on Water Adsorption Isotherms in Non-Activated Graphitic Nanopores
Striolo, A., Gubbins, K. E., Chialvo, A. A., & Cummings, P. T. (2005, July 1). Adsorption, Vol. 11, pp. 337–341.
2005 article
Vapor−Liquid and Vapor−Liquid−Liquid Equilibria of Carbon Dioxide/n-Perfluoroalkane/n-Alkane Ternary Mixtures
Colina, C. M., & Gubbins, K. E. (2005, January 29). The Journal of Physical Chemistry B, Vol. 109, pp. 2899–2910.
2005 article
Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation
Striolo, A., Chialvo, A. A., Gubbins, K. E., & Cummings, P. T. (2005, June 15). The Journal of Chemical Physics, Vol. 122.
2004 journal article
A Graduate Course on Multi-Scale Modeling of Soft Matter
Chemical Engineering Education, 38(Fall), 242–249.
2004 article
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
Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. (2004, August 1). Particle & Particle Systems Characterization, Vol. 21, pp. 149–160.
2004 article
Anomalous Temperature Dependence of Surfactant Self-Assembly from Aqueous Solution
Bock, H., & Gubbins, K. E. (2004, April 1). Physical Review Letters, Vol. 92.
2004 article
Freezing and melting of binary mixtures confined in a nanopore
Coasne, B., Czwartos, J., Gubbins, K., Hung, F. R., & Sliwinska-Bartkowiak, M. (2004, October 10). Molecular Physics, Vol. 102, pp. 2149–2163.
2004 article
Freezing/melting behaviour within carbon nanotubes
Hung, F. R., Dudziak, G., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2004, January 20). Molecular Physics, Vol. 102, pp. 223–234.
2004 article
Guest Editorial
Gubbins, K. E., & Pellenq, R. J.-M. (2004, September 1). Molecular Simulation, Vol. 30, p. 697.
2004 article
Jack Gordon Powles – A celebration of his 80th birthday
Murad, S., & Gubbins, K. E. (2004, October 10). Molecular Physics, Vol. 102, p. 1985-.
2004 chapter
Melting/Freezing in Narrow Pores; Dielectric and EPR Studies
In Nonlinear Dielectric Phenomena in Complex Liquids (pp. 357–366).
2004 article
Multi-scale Molecular Modeling of Chemical Reactivity
Santiso, E. E., & Gubbins, K. E. (2004, September 1). Molecular Simulation, Vol. 30, pp. 699–748.
2004 journal article
Phase Transitions and Chemical Reactions at the Nanoscale: Effects of Confinement
Abstracts of Papers of the American Chemical Society, 227.
2004 article
Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes
Colina, C. M., Galindo, A., Blas, F. J., & Gubbins, K. E. (2004, July 13). Fluid Phase Equilibria, Vol. 222, pp. 77–85.
2004 article
Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures
Brennan, J. K., Lísal, M., Gubbins, K. E., & Rice, B. M. (2004, December 15). Physical Review E, Vol. 70.
2004 article
Simulated water adsorption isotherms in carbon nanopores
Striolo, A., Gubbins, K. E., Chialvo, A. A., & Cummings, P. T. (2004, February 10). Molecular Physics, Vol. 102, pp. 243–251.
2004 journal article
Structure and Dynamics of Fluids in Confined Geometries
Abstracts of Papers of the American Chemical Society, 227.
2004 article
The Depletion Attraction between Pairs of Colloid Particles in Polymer Solution
Striolo, A., Colina, C. M., Gubbins, K. E., Elvassore, N., & Lue, L. (2004, May 11). Molecular Simulation, Vol. 30, pp. 437–449.
2004 journal article
The Impact of Hydrogen Bonding on the Temperature Dependence of Surfactant Self-Assembly and Solubility in Aqueous Solution
Advances in Science & Technology, 42, 573–580.
2004 article
Thermodynamics of Poly(dimethylsiloxane)/Poly(ethylmethylsiloxane) (PDMS/PEMS) Blends in the Presence of High-Pressure CO2
Walker, T. A., Colina, C. M., Gubbins, K. E., & Spontak, R. J. (2004, March 12). Macromolecules, Vol. 37, pp. 2588–2595.
2003 conference paper
Chemical Reactions in Highly Non-ideal Environments: Reactive Monte Carlo Simulations
AIP Conference Proceedings, 690, 374–375.
Event: The Monte Carlo Method in the Physical Sciences: Celebrating the 50th Anniversary of the Metropolis Algorithm at Los Alamos, New Mexico on June 9-11, 2003
2003 journal article
Choosing and Evaluating Equations of State for Thermophysical Properties
Chemical Engineering Education, 37, 236–240.
2003 journal article
Comparison between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials
MRS Proceedings, 790.
2003 article
Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction
Turner, C. H., & Gubbins, K. E. (2003, September 8). The Journal of Chemical Physics, Vol. 119, pp. 6057–6067.
2003 conference paper
FREEZING/MELTING IN POROUS CARBONS
Adsorption Science and Technology. Presented at the Proceedings of the Third Pacific Basin Conference.
Event: Proceedings of the Third Pacific Basin Conference
2003 article
Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo Simulation and Multicomponent Solution Model
LÍsal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. (2003, January 1). Molecular Simulation, Vol. 29, pp. 139–157.
2003 article
Lattice Monte Carlo Simulations of Phase Separation and Micellization in Supercritical CO2/Surfactant Systems: Effect of CO2 Density
Scanu, L. F., Gubbins, K. E., & Hall, C. K. (2003, December 20). Langmuir, Vol. 20, pp. 514–523.
2003 journal article
Molecular Modeling of Nano-Porous Materials and Confined Fluids
Abstracts of Papers of the American Chemical Society, 226.
2003 article
Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
Pikunic, J., & Gubbins, K. E. (2003, September 1). The European Physical Journal E, Vol. 12, pp. 35–40.
2003 journal article
Molecular models of porous carbons
CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.
2003 article
Phase Separation and Liquid Crystal Self-Assembly in Surfactant−Inorganic−Solvent Systems
Siperstein, F. R., & Gubbins, K. E. (2003, February 6). Langmuir, Vol. 19, pp. 2049–2057.
2003 article
Pore Size Distribution of Porous Glasses: A Test of the Independent Pore Model
Figueroa-Gerstenmaier, S., Avalos, J. B., Gelb, L. D., Gubbins, K. E., & Vega, L. F. (2003, August 29). Langmuir, Vol. 19, pp. 8592–8604.
2003 article
Structural Modeling of Porous Carbons: Constrained Reverse Monte Carlo Method
Pikunic, J., Clinard, C., Cohaut, N., Gubbins, K. E., Guet, J.-M., Pellenq, R. J.-M., … Rouzaud, J.-N. (2003, August 30). Langmuir, Vol. 19, pp. 8565–8582.
2003 conference paper
The Influence of High-Pressure Carbon Dioxide on the Phase Behavior of PDMS/PEMS Blends: An Experimental and Theoretical Investigation
In G. Brunner, M. Perrut, & I. Kikic (Eds.), Proceedings of the 6th International Symposium on Supercritical Fluids. Vandoeuvre Cedex: Institut National Polytechnique de Lorraine.
Ed(s): G. Brunner, M. Perrut & I. Kikic
Event: 6th International Symposium on Supercritical Fluids at Versailles, France on April 28-30, 2003
2003 article
Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations
Colina, C. M., Olivera-Fuentes, C. G., Siperstein, F. R., Lísal, M., & Gubbins, K. E. (2003, June 1). Molecular Simulation, Vol. 29, pp. 405–412.
2003 article
Water Adsorption in Carbon-Slit Nanopores
Striolo, A., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. (2003, September 1). Langmuir, Vol. 19, pp. 8583–8591.
2002 conference paper
A New Molecular Model for Activated Carbons
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 377). International Adsorption Society (IK International Pub.
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
2002 article
Accurate CO2 Joule–Thomson inversion curve by molecular simulations
Colina, C. M., Lı́sal Martin, Siperstein, F. R., & Gubbins, K. E. (2002, August 26). Fluid Phase Equilibria, Vol. 202, pp. 253–262.
2002 article
Adsorption of Water in Activated Carbons: Effects of Pore Blocking and Connectivity
Brennan, J. K., Thomson, K. T., & Gubbins, K. E. (2002, June 13). Langmuir, Vol. 18, pp. 5438–5447.
2002 conference paper
Chemical Reaction Equilibria in Carbon Micropores from Monte Carlo Simulation: 2NO = (NO)2 and N2 +3H2 = 2NH3
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 489). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
2002 article
Effect of confinement by porous materials on chemical reaction kinetics
Turner, C. H., Brennan, J. K., Johnson, J. K., & Gubbins, K. E. (2002, February 1). The Journal of Chemical Physics, Vol. 116, pp. 2138–2148.
2002 journal article
Existence of a Hexatic Phase in Confined Systems
Physical Review Letters, 89(7), 076101–076101.
2002 chapter
Freezing in Mesopores: Aniline in Silica Glasses and MCM-41
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 467–474).
Ed(s):
2002 article
Global phase diagrams for freezing in porous media
Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2002, January 15). The Journal of Chemical Physics, Vol. 116, pp. 1147–1155.
2002 chapter
Influence of synthesis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 647–654).
Ed(s):
2002 article
Micellar behavior in supercritical solvent–surfactant systems from lattice Monte Carlo simulations
Lísal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. (2002, March 1). Fluid Phase Equilibria, Vol. 194, pp. 233–247.
2002 conference paper
Mimetic Synthesis of Templated Mesoporous Materials Using Molecular Simulation
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 434). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
2002 chapter
Molecular Modeling of Adsorption from the Gas Phase
In Handbook of Porous Solids (pp. 182–236).
2002 conference paper
Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 333). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
2002 conference paper
Molecular Simulation of Confined Nano-Phases
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Asorption, Nagasaki, May, 20-25, 2001 (p. 13). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
2002 article
Nitrogen Adsorption in Carbon Aerogels: A Molecular Simulation Study
Gavalda, S., Gubbins, K. E., Hanzawa, Y., Kaneko, K., & Thomson, K. T. (2002, February 23). Langmuir, Vol. 18, pp. 2141–2151.
2002 article
Phase behavior of PVAC–PTAN block copolymer in supercritical carbon dioxide using SAFT
Colina, C. M., Hall, C. K., & Gubbins, K. E. (2002, March 1). Fluid Phase Equilibria, Vol. 194, pp. 553–565.
2002 article
Realistic molecular models for saccharose-based carbons
Pikunic, J., Gubbins, K. E., Pellenq, R. J.-M., Cohaut, N., Rannou, I., Guet, J.-M., … Rouzaud, J.-N. (2002, August 1). Applied Surface Science, Vol. 196, pp. 98–104.
2002 chapter
Reconstruction Method for the Characterization of Porous Carbons
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 19–26).
Ed(s):
2002 article
Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations
Lı́sal Martin, Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. (2002, January 15). The Journal of Chemical Physics, Vol. 116, pp. 1171–1184.
2002 article
Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores
Turner, C. H., Brennan, J. K., Pikunic, J., & Gubbins, K. E. (2002, August 1). Applied Surface Science, Vol. 196, pp. 366–374.
2002 conference paper
Understanding Freezing Behavior in Porous Materials
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 341). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
2002 conference paper
Water in Porous Carbons: A Simulation Study
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 426). Chiba: International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption (FOA7) at Nagasaki, Japan on May 20-25, 2001
2001 chapter
Characterization of porous materials using molecular theory and simulation
In Advances in Chemical Engineering Volume 28 (pp. 203–250).
2001 article
Computer Simulation of Isothermal Mass Transport in Graphite Slit Pores
Travis, K. P., & Gubbins, K. E. (2001, November 1). Molecular Simulation, Vol. 27, pp. 405–439.
2001 article
Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres
Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Gubbins, K. E., & Radhakrishnan, R. (2001, January 1). Physical Chemistry Chemical Physics, Vol. 3, pp. 1179–1184.
2001 article
Effect of Confinement on Melting in Slit-Shaped Pores: Experimental and Simulation Study of Aniline in Activated Carbon Fibers
Śliwinska-Bartkowiak, M., Radhakrishnan, R., & Gubbins, K. E. (2001, November 1). Molecular Simulation, Vol. 27, pp. 323–337.
2001 article
Effect of confinement on chemical reaction equilibria: The reactions 2NO⇔(NO)2 and N2+3H2⇔2NH3 in carbon micropores
Turner, C. H., Johnson, J. K., & Gubbins, K. E. (2001, January 22). The Journal of Chemical Physics, Vol. 114, pp. 1851–1859.
2001 article
Freezing behavior in porous glasses and MCM-41
Sliwinska-Bartkowiak, M., Dudziak, G., Gras, R., Sikorski, R., Radhakrishnan, R., & Gubbins, K. E. (2001, August 1). Colloids and Surfaces A Physicochemical and Engineering Aspects, Vol. 187, pp. 523–529.
2001 journal article
Freezing behavior in porous materials: Theory and experiments
Polish Journal of Chemistry, 75(4), 547–555.
2001 chapter
Improved Molecular Models for Porous Carbons
In Studies in Surface Science and Catalysis (Vol. 132, pp. 647–652).
2001 article
Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores
TURNER, C. H. E. A. T. H., PIKUNIC, J. O. R. G. E., & GUBBINS, K. E. I. T. H. E. (2001, December 20). Molecular Physics, Vol. 99, pp. 1991–2001.
2001 article
Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation
Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Radhakrishnan, R., & Gubbins, K. E. (2001, January 8). The Journal of Chemical Physics, Vol. 114, pp. 950–962.
2001 conference paper
Molecular Model of Gamma-Alumina: Nitrogen Adsorption and Pore Size Distribution
In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 317–320). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmorland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2000
2001 book review
Molecular Simulation of Fluids
[Review of Molecular Simulation of Fluids, by R. J. Sadus]. International Journal of Thermophysics. Elsevier.
2001 conference paper
Molecular Simulation: Some Recent Applications to Phase and Chemical Equilibria
In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 26–34). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmorland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001
2001 article
Molecular modeling of carbon aerogels
Gavalda, S., Kaneko, K., Thomson, K. T., & Gubbins, K. E. (2001, August 1). Colloids and Surfaces A Physicochemical and Engineering Aspects, Vol. 187, pp. 531–538.
2001 article
Molecular-Based Equations of State for Associating Fluids: A Review of SAFT and Related Approaches
Müller, E. A., & Gubbins, K. E. (2001, April 11). Industrial & Engineering Chemistry Research, Vol. 40, pp. 2193–2211.
2001 article
Predictions of the Joule−Thomson Inversion Curve for the n-Alkane Series and Carbon Dioxide from the Soft-SAFT Equation of State
Colina, C. M., Turrens, L. F., Gubbins, K. E., Olivera-Fuentes, C., & Vega, L. F. (2001, October 24). Industrial & Engineering Chemistry Research, Vol. 41, pp. 1069–1075.
2001 conference paper
Simulations of Capillary Condensation in Porous Glasses
In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 292–295). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmorland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001
2001 article
Synthesis and Characterization of Templated Mesoporous Materials Using Molecular Simulation
Siperstein, F. R., & Gubbins, K. E. (2001, November 1). Molecular Simulation, Vol. 27, pp. 339–352.
2001 conference paper
Water in Porous Carbons: A Simulation Study
In P. T. Cummings & P. R. Westmoreland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 264–268). New York, N.Y.: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmoreland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001
2001 article
Water in porous carbons
Brennan, J. K., Bandosz, T. J., Thomson, K. T., & Gubbins, K. E. (2001, August 1). Colloids and Surfaces A Physicochemical and Engineering Aspects, Vol. 187, pp. 539–568.
2000 conference paper
AN IMPROVED MODEL OF MICROPOROUS CARBON MORPHOLOGY USING MOLECULAR SIMULATION
Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.
Event: Proceedings of the Second Pacific Basin Conference
2000 article
Adsorption of Water Vapor−Methane Mixtures on Activated Carbons
Müller, E. A., Hung, F. R., & Gubbins, K. E. (2000, May 16). Langmuir, Vol. 16, pp. 5418–5424.
2000 chapter
Associating Fluids and Fluid Mixtures
In J. V. Sengers, R. F. Kayser, C. J. Peters, & H. J. White Jr. (Eds.), Equations of State for Fluids and Mixtures (pp. 435–478). Amsterdam: Elsevier.
Ed(s): J. Sengers, R. Kayser, C. Peters & H. White
2000 chapter
Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption
In Studies in Surface Science and Catalysis (Vol. 128, pp. 61–69).
2000 article
Characterization of Porous Materials Using Density Functional Theory and Molecular Simulation
Lastoskie, C. M., & Gubbins, K. E. (2000, January 1). Studies in Surface Science and Catalysis, Vol. 128, pp. 41–50.
2000 article
Combined Diffusive and Viscous Transport of Methane in a Carbon Slit Pore
Travis, K. P., & Gubbins, K. E. (2000, August 1). Molecular Simulation, Vol. 25, pp. 209–227.
2000 conference paper
EFFECT OF CONFINEMENT ON CHEMICAL REACTION EQUILIBRIUM
Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.
Event: Proceedings of the Second Pacific Basin Conference
2000 article
Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram
Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2000, June 22). The Journal of Chemical Physics, Vol. 112, pp. 11048–11057.
2000 article
Experimental and simulation studies of melting and freezing in porous glasses
Sliwinska–Bartkowiak, M., Gras, J., Sikorski, R., Dudziak, G., Radhakrishnan, R., & Gubbins, K. E. (2000, January 1). Studies in Surface Science and Catalysis, Vol. 128, pp. 141–150.
2000 article
Modeling Structural Morphology of Microporous Carbons by Reverse Monte Carlo
Thomson, K. T., & Gubbins, K. E. (2000, March 31). Langmuir, Vol. 16, pp. 5761–5773.
2000 journal article
Molecular Modeling of Adsorption in Amorphous Nanoporous Materials
Abstracts of Papers of the American Chemical Society, 219, U590.
2000 journal article
Molecular Modeling of Adsorption in Controlled Pore Glasses
Abstracts of Papers of the American Chemical Society, 219, U610.
2000 article
Molecular Simulation Study on Freezing in Nano-pores
Miyahara, M., Kanda, H., Higashitani, K., & Gubbins, K. E. (2000, January 1). Studies in Surface Science and Catalysis, Vol. 128, pp. 31–40.
2000 article
Molecular simulation study of water–methanol mixtures in activated carbon pores
Shevade, A. V., Jiang, S., & Gubbins, K. E. (2000, October 22). The Journal of Chemical Physics, Vol. 113, pp. 6933–6942.
2000 journal article
Phase separation in confined systems
Reports on Progress in Physics, 63(4), 727–727.
2000 article
Poiseuille flow of Lennard-Jones fluids in narrow slit pores
Travis, K. P., & Gubbins, K. E. (2000, January 22). The Journal of Chemical Physics, Vol. 112, pp. 1984–1994.
2000 conference paper
UNDERSTANDING FREEZING BEHAVIOR IN PORES
Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.
Event: Proceedings of the Second Pacific Basin Conference
1999 article
A Remarkable Elevation of Freezing Temperature of CCl4 in Graphitic Micropores
Kaneko, K., Watanabe, A., Iiyama, T., Radhakrishan, R., & Gubbins, K. E. (1999, August 1). The Journal of Physical Chemistry B, Vol. 103, pp. 7061–7063.
1999 article
Adsorption of water—methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study
SHEVADE, A. B. H. I. J. I. T. V., JIANG, S. H. A. O. Y. I., & GUBBINS, K. E. I. T. H. E. (1999, November 20). Molecular Physics, Vol. 97, pp. 1139–1148.
1999 article
Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores
MCGROTHER, S. I. M. O. N. C., & GUBBINS, K. E. I. T. H. E. (1999, October 20). Molecular Physics, Vol. 97, pp. 955–965.
1999 article
Correlation functions of adsorbed fluids in porous glass: a computer simulation study
GELB, L. E. V. D., & GUBBINS, K. E. (1999, June 20). Molecular Physics, Vol. 96, pp. 1795–1804.
1999 article
Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation
RADHAKRISHNAN, R. A. V. I., & GUBBINS, K. E. I. T. H. E. (1999, April 20). Molecular Physics, Vol. 96, pp. 1249–1267.
1999 article
Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment
Radhakrishnan, R., Gubbins, K. E., Watanabe, A., & Kaneko, K. (1999, November 15). The Journal of Chemical Physics, Vol. 111, pp. 9058–9067.
1999 journal article
Molecular Modeling of Adsorption in Amorphous Nanoporous Materials
Abstracts of Papers of the American Chemical Society, 217, U663.
1999 journal article
Phase Transitions in Pores: Molecular Simulation and Experimental Results
Abstracts of Papers of the American Chemical Society, 217, U288.
1999 article
Phase Transitions in Pores: Experimental and Simulation Studies of Melting and Freezing
Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Radhakrishnan, R., Gelb, L., & Gubbins, K. E. (1999, April 15). Langmuir, Vol. 15, pp. 6060–6069.
1999 article
Phase separation in confined systems
Gelb, L. D., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. (1999, December 1). Reports on Progress in Physics, Vol. 62, pp. 1573–1659.
1999 article
Quasi-Symmetry Structure of CCl4 Molecular Assemblies in a Graphitic Nanopore: A Grand Canonical Monte Carlo Simulation
Suzuki, T., Iiyama, T., Gubbins, K. E., & Kaneko, K. (1999, July 2). Langmuir, Vol. 15, pp. 5870–5875.
1999 article
SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine
Button, J. K., & Gubbins, K. E. (1999, June 1). Fluid Phase Equilibria, Vol. 160, pp. 175–181.
1999 article
Transport Diffusion of Oxygen−Nitrogen Mixtures in Graphite Pores: A Nonequilibrium Molecular Dynamics (NEMD) Study
Travis, K. P., & Gubbins, K. E. (1999, March 27). Langmuir, Vol. 15, pp. 6050–6059.
1999 journal article
Transport Properties of Inhomogeneous Fluid Mixtures
International Journal of Thermophysics, 20, 805–813.
1998 article
A Molecular Model for Adsorption of Water on Activated Carbon: Comparison of Simulation and Experiment
McCallum, C. L., Bandosz, T. J., McGrother, S. C., Müller, E. A., & Gubbins, K. E. (1998, December 15). Langmuir, Vol. 15, pp. 533–544.
1998 chapter
An Improved Model for Adsorption of Water and Aqueous Mixtures on Activated Carbons
In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 213–218). Paris: Elsevier.
Ed(s): F. Meunier
1998 journal article
Characterization of Porous Glasses by Adsorption: Models, Simulation and Data Inversion
Fundamentals of Adsorption 6, 551–556.
Ed(s): F. Meunier
1998 journal article
Characterization of Porous Glasses: Simulation Models, Adsorption Isotherms, and the Brunauer−Emmett−Teller Analysis Method
Langmuir, 14(8), 2097–2111.
1998 chapter
Liquid-Liquid Equilibria in Porous Glasses: Molecular Simulation and Experimental Results
In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 497–502). Paris: Elsevier.
Ed(s): F. Meunier
1998 journal article
Modeling new adsorbents for ethylene/ethane separations by adsorption via π-complexation
Fluid Phase Equilibria, 150-151, 117–124.
1998 journal article
Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces
Carbon, 36(10), 1433–1438.
1998 journal article
Monte Carlo simulation of high-pressure phase equilibria in aqueous systems
Fluid Phase Equilibria, 150-151, 33–40.
1998 journal article
Phase coexistence properties of polarizable water models
Molecular Physics, 94(5), 803–808.
1998 journal article
Physical Adsorption; Forces and Phenomena. Series: International series of Monographs on Chemistry.
[Review of Physical Adsorption: Forces and Phenomena”, International Series of Monographs on Chemistry, by L. W. Bruch, M. W. Cole, & E. Zaremba]. Journal of the American Chemical Society, 120(24), 6198–6198.
1998 article
Pore Size Distributions in Porous Glasses: A Computer Simulation Study
Gelb, L. D., & Gubbins, K. E. (1998, December 23). Langmuir, Vol. 15, pp. 305–308.
1998 chapter
Transport Diffusion of a Mixture of Oxygen and Nitrogen in a Carbon Slit via Dual Control Volume Grand Canonical Molecular Dynamics
In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 1161–1166). Paris: Elsevier.
Ed(s): F. Meunier
1997 journal article
A Molecular Simulation Study of Pore Networking Effects
Molecular Simulation, 19(5-6), 267–283.
1997 journal article
A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores
The Journal of Chemical Physics, 107(22), 9659–9667.
1997 journal article
A study of viscosity inhomogeneity in porous media
The Journal of Chemical Physics, 106(11), 4684–4695.
1997 journal article
Binary Liquid Mixtures in Nanoporous Materials: Phase Separation Kinetics, Wetting and Equilibrium Properties from Numerical Simulation
Abstracts of Papers of the American Chemical Society, 213, 349.
1997 chapter
Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation
In Studies in Surface Science and Catalysis (pp. 745–775).
1997 journal article
Characterization of MCM-41 Using Molecular Simulation: Heterogeneity Effects
Langmuir, 13(6), 1737–1745.
1997 journal article
Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study
The Journal of Chemical Physics, 106(7), 2865–2880.
1997 journal article
Kinetics of liquid-liquid phase separation of a binary mixture in cylindrical pores
Physical Review E, 55(2), R1290–R1293.
1997 journal article
Liquid-liquid phase separation in cylindrical pores: Quench molecular dynamics and Monte Carlo simulations
Physical Review E, 56(3), 3185–3196.
1997 journal article
Liquid−Liquid Phase Equilibria in Porous Materials†
Langmuir, 13(5), 1182–1188.
1997 journal article
Molecular Modeling of Selective Adsorption from Mixtures
MRS Proceedings, 497.
1997 journal article
Phase coexistence properties of polarizable Stockmayer fluids
The Journal of Chemical Physics, 106(8), 3338–3347.
1997 journal article
Phase separations for mixtures in well-characterized porous materials: Liquid–liquid transitions
Fluid Phase Equilibria, 136(1-2), 93–109.
1997 journal article
Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation
Langmuir, 13(9), 2545–2549.
1997 journal article
Quasi-One-Dimensional Phase Transitions in Nanopores: Pore-Pore Correlation Effects
Physical Review Letters, 79(15), 2847–2850.
1997 journal article
Quasihydrodynamics of nanofluid mixtures
Physical Review E, 56(5), 5367–5396.
1997 chapter
Simulation Studies of Pore Blocking Phenomena in Model Porous Networks
In B. McEnaney, T. J. Mays, J. Rouqeurol, F. Rodriguez-Reinoso, K. S. W. Sing, & K. K. Unger (Eds.), Characterization of Porous Solids IV (pp. 65–72). London: Royal Society of Chemistry.
Ed(s): B. McEnaney, T. Mays, J. Rouqeurol, F. Rodriguez-Reinoso, K. Sing & K. Unger
1997 journal article
Studies of binary liquid mixtures in cylindrical pores: phase separation, wetting and finite-size effects from Monte Carlo simulations
Physica A: Statistical Mechanics and Its Applications, 244(1-4), 112–123.
1997 journal article
Theoretical Studies on the Hydrophilicity of Aluminophosphate
Recent Research Developments in Physical Chemistry, 1, 281–287.
1997 chapter
Theory and Simulation of Adsorption in Micropores
In Physical Adsorption: Experiment, Theory and Applications (pp. 65–103).
1996 chapter
Adsorption Isotherms of Associating Fluids in Slit-Like Pores. A Monte Carlo Simulation Study
In The Kluwer International Series in Engineering and Computer Science (pp. 993–1000).
1996 journal article
Adsorption of Water on Activated Carbons: A Molecular Simulation Study
The Journal of Physical Chemistry, 100(4), 1189–1196.
1996 journal article
Effect of Surface Active Sites on Adsorption of Associating Chain Molecules in Pores: a Monte Carlo Study
Adsorption, 2(1), 59–68.
1996 journal article
Grand canonical Monte Carlo simulation for nitrogen adsorption in graphitic slit micropores: effect of interlayer distance
Carbon, 34(7), 909–912.
1996 journal article
Molecular Simulation of Fluid Phase Equilibria and Adsorption
Revue De l'Institut Français Du Pétrole, 51(1), 59–72.
1996 chapter
Molecular Simulation of Pure Fluid and Binary Mixture Adsorption in Buckytubes and MCM-41
In The Kluwer International Series in Engineering and Computer Science (pp. 563–570).
1996 chapter
Molecular Simulations and Industrial Applications
In Molecular Simulation and Industrial Applications: Methods, Examples and Prospects (pp. 1–69). Amsterdam: Gordon & Breach Science Publisher.
1996 journal article
Molecular Simulations of Phase Transitions in Pores
Molecular Simulation, 17(4-6), 333–367.
1996 journal article
Molecular dynamics simulation of hydrogen bonding in monoethanolamine
Fluid Phase Equilibria, 116(1-2), 320–325.
1996 journal article
Molecular simulation of binary mixture adsorption in buckytubes and MCM-41
Adsorption, 2(1), 23–32.
1996 conference paper
Monte Carlo Simulations of Adsorption of Nitrogen/Methane Mixtures in Zeolites
Proceedings of the Fifth World Congress of Chemical Engineering. Presented at the Fifth World Congress of Chemical Engineering, San Diego, CA.
Event: Fifth World Congress of Chemical Engineering at San Diego, CA
1996 journal article
Phase Equilibria Calculations with a Modified SAFT Equation of State. 1. Pure Alkanes, Alkanols, and Water
Industrial & Engineering Chemistry Research, 35(12), 4727–4737.
1996 journal article
Phase Equilibria Calculations with a Modified SAFT Equation of State. 2. Binary Mixtures of n-Alkanes, 1-Alkanols, and Water
Industrial & Engineering Chemistry Research, 35(12), 4738–4746.
1996 chapter
Removal of Trace Pollutants by Adsorption: Density Functional Theory and Monte Carlo Simulation
In The Kluwer International Series in Engineering and Computer Science (pp. 855–863).
1996 journal article
Separation of carbon dioxide–methane mixtures by adsorption: Effects of geometry and energetics on selectivity
The Journal of Chemical Physics, 104(20), 8126–8134.
1996 chapter
Simulation Studies of Pore Blocking Hysteresis in Model Porous Carbon Networks
In The Kluwer International Series in Engineering and Computer Science (pp. 571–578).
1996 journal article
Theoretical Studies on VPI-5. 2. Energy Decomposition Analysis of the Hydrophilicity
The Journal of Physical Chemistry, 100(30), 12424–12430.
1996 journal article
Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids
Molecular Physics, 89(4), 965–974.
1996 book review
Thermodynamics
[Review of Thermodynamics, by K. S. Pitzer]. American Institute of Chemical Engineers.
1995 journal article
Adsorption isotherms of associating chain molecules from Monte Carlo simulations
Molecular Physics, 85(1), 9–21.
1995 journal article
An Equation of State for Water from a Simplified Intermolecular Potential
Industrial & Engineering Chemistry Research, 34(10), 3662–3673.
1995 journal article
Chemical Potentials and Adsorption Isotherms of Polymers Confined Between Parallel Plates
Chemical Engineering Science, 50, 2505.
1995 journal article
Comment on the accuracy of Wertheim’s theory of associating fluids
The Journal of Chemical Physics, 103(9), 3868–3869.
1995 journal article
Conference Reports
Molecular Simulation, 15(1), 57–63.
1995 journal article
Liquid-liquid phase transitions in pores
Molecular Physics, 84(5), 825–834.
1995 journal article
Local thermodynamics of inhomogeneous fluids at equilibrium
Physical Review E, 51(1), 261–265.
1995 journal article
Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach
Molecular Simulation, 15(3), 141–154.
1995 journal article
Modeling Fluid Behavior in Well-Characterized Porous Materials
Accounts of Chemical Research, 28(7), 281–288.
1995 journal article
Molecular Simulation and Theory of Associating Chain Molecules
International Journal of Thermophysics, 16(3), 705–713.
1995 journal article
Molecular Simulation of Fluid Adsorption in Buckytubes
Langmuir, 11(10), 3988–3996.
1995 journal article
Molecular dynamics study of the self-diffusion of supercritical methane in slit-shaped graphitic micropores
Journal of the Chemical Society, Faraday Transactions, 91(9), 1377.
1995 journal article
Molecular simulation of simple fluids and water in porous carbons
Fluid Phase Equilibria, 104, 145–158.
1995 journal article
Monte Carlo Studies of Argon Adsorbed in 5A Zeolite Cavities
Bulletin of the Korean Chemical Society, 16, 725–729.
1995 journal article
Optimizing Removal of Trace Components from Nitrogen/X Mixtures Using Adsorption: Theory and Simulation
Langmuir, 11(12), 4758–4764.
1995 journal article
Spectroscopic and Simulation Studies of Adsorption and Removal of Hydrocarbons Using Novel Materials
Industrial & Engineering Chemistry Research, 34(12), 4170–4173.
1995 journal article
Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films
Molecular Physics, 86(4), 599–612.
1995 journal article
Water adsorption in microporous graphitic carbons
Molecular Physics, 84(6), 1139–1153.
1994 chapter
Application of Molecular Theory to Phase Equilibrium Predictions
In S. I. Sandler (Ed.), Models for Thermodynamic and Phase Equilibrium Calculations (pp. 507–600). New York: Marcel Dekker.
Ed(s): S. Sandler
1994 conference paper
Behavior of Fluids in Micropores
In M. G. Velarde & C. I. Christov (Eds.), Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics (pp. 124–134). World Scientific.
Ed(s): M. Velarde & C. Christov
Event: Summer Course on Recent Advances in Fluid Physics at Almeria, Spain
1994 journal article
Chemical potentials and adsorption isotherms of polymers confined between parallel plates
Chemical Engineering Science, 49(17), 2921–2929.
1994 journal article
Equation of State for Lennard-Jones Chains
The Journal of Physical Chemistry, 98(25), 6413–6419.
1994 chapter
FT-infrared spectroscopic and molecular simulation studies of adsorption of simple gases, methanol and water on aluminophosphates
In Characterization of Porous Solids III (pp. 61–70).
1994 journal article
High-Pressure Adsorption of Methane and Ethane in Activated Carbon and Carbon Fibers
The Journal of Physical Chemistry, 98(22), 5709–5713.
1994 journal article
Molecular simulation of fluid adsorption in buckytubes and MCM-41
International Journal of Thermophysics, 15(6), 1115–1123.
1994 journal article
Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores
Molecular Simulation, 13(3), 205–219.
1994 chapter
Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents
In Characterization of Porous Solids III (pp. 51–60).
1994 journal article
Reactive canonical Monte Carlo
Molecular Physics, 81(3), 717–733.
1994 journal article
Spectroscopic Data on the Kinetics of Hydrate Formation and Decomposition
Annals of the New York Academy of Sciences, 715(1 Natural Gas H), 561–563.
1994 conference paper
Statistical Mechanical Treatment of Inhomogeneous Fluids: Molecular Simulation and Density Functional Theory
In M. G. Velarde & C. I. Christov (Eds.), Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics (pp. 88–115). World Scientific.
Ed(s): M. Velarde & C. Christov
Event: Summer Course on Recent Advances in Fluid Physics at Almeria, Spain
1994 journal article
The Oscillation of Solvation Forces in a Spherical Hard-Wall Pore
Bulletin of the Korean Chemical Society, 15(4), 274–275.
1994 journal article
The Oscillations of Solvation Forces in a Spherical Hard-Wall Pore
Bulletin of the Korean Chemical Society, 15, 274–275.
1994 chapter
The effect of pore geometry on adsorption behavior
In Characterization of Porous Solids III (pp. 41–50).
1994 journal article
Theoretical studies on VPI-5. Origin of the hydrophilicity
Chemical Physics Letters, 227(6), 545–550.
1994 journal article
Theory and simulation of associating fluids: Lennard-Jones chains with association sites
Molecular Physics, 83(6), 1209–1222.
1994 journal article
Theory of Adsorption of Trace Components
The Journal of Physical Chemistry, 98(9), 2403–2411.
1993 chapter
Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures
In M. Suzuki (Ed.), Studies in Surface Science and Catalysis (pp. 301–308).
Ed(s): M. Suzuki
1993 journal article
Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite
Molecular Physics, 80(1), 103–116.
1993 journal article
Applications of molecular simulation
Fluid Phase Equilibria, 83, 1–14.
1993 journal article
Generalized compressibility equation for inhomogeneous fluids at equilibrium
Physical Review E, 48(3), 1819–1822.
1993 journal article
Influence of pore geometry on the design of microporous materials for methane storage
The Journal of Physical Chemistry, 97(2), 494–499.
1993 journal article
Layering, freezing transitions, capillary condensation and diffusion of methane in slit carbon pores
Molecular Physics, 79(2), 373–391.
1993 chapter
Molecular Simulation of Adsorption and Diffusion in Vpi-5 and other Aluminophosphates
In Studies in Surface Science and Catalysis (pp. 105–112).
1993 journal article
Molecular simulation of adsorption and diffusion in VPI 5 and other aluminophosphates
Langmuir, 9(3), 824–830.
1993 journal article
Molecular simulation of fluid phase equilibria
Pure and Applied Chemistry, 65(5), 935–940.
1993 journal article
Pore size distribution analysis of microporous carbons: a density functional theory approach
The Journal of Physical Chemistry, 97(18), 4786–4796.
1993 journal article
Pore size heterogeneity and the carbon slit pore: a density functional theory model
Langmuir, 9(10), 2693–2702.
1993 journal article
Simulation of hard triatomic and tetratomic molecules
Molecular Physics, 80(4), 957–976.
1993 journal article
Solvation pressures for simple fluids in micropores
The Journal of Physical Chemistry, 97(4), 937–943.
1993 journal article
The Lennard-Jones equation of state revisited
Molecular Physics, 78(3), 591–618.
1993 conference paper
The Role of Molecular Theory and Simulation in Natural Gas-Related Physical Property Research
72nd Gas Processors Association Annual Convention Proceedings, 61–66.
Event: 72nd Gas Processors Association Annual Convention
1993 journal article
The liquid structure and thermodynamic properties of Lennard-Jones spheres with association sites
Molecular Physics, 80(1), 65–89.
1993 chapter
Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids
In Studies in Surface Science and Catalysis (pp. 27–34).
1993 journal article
Theoretical interpretation of adsorption behavior of simple fluids in slit pores
Langmuir, 9(7), 1801–1814.
1993 journal article
Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation
Fluid Phase Equilibria, 83, 51–58.
1993 journal article
Transport theory of dense, strongly inhomogeneous fluids
The Journal of Chemical Physics, 99(11), 8970–8996.
1993 journal article
Triplet correlation function for hard sphere systems
Molecular Physics, 80(1), 91–101.
1992 journal article
A Monte Carlo Study of Methane Adsorption in Aluminophosphates and Porous Carbons
Journal of Molecular Liquids, 54(4), 239–251.
1992 journal article
Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry
Fluid Phase Equilibria, 76, 21–35.
1992 journal article
Computer Simulation Study of Adsorption, Isosteric Heat and Phase Transitions of Methane on Graphite
MRS Proceedings, 290.
1992 journal article
Dynamics of the Gay-Berne fluid
Physical Review A, 45(6), 3813–3822.
1992 journal article
Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays
MRS Proceedings, 290.
1992 journal article
Monte Carlo study of quadrupolar Kihara fluids
Molecular Physics, 75(4), 881–895.
1992 journal article
Phase equilibria for associating Lennard-Jones fluids from theory and simulation
Molecular Physics, 77(6), 1033–1053.
1992 journal article
Physical theory for fluids of small associating molecules
The Journal of Physical Chemistry, 96(26), 10995–11004.
1992 journal article
Selective adsorption of simple mixtures in slit pores: a model of methane-ethane mixtures in carbon
The Journal of Physical Chemistry, 96(2), 845–854.
1992 journal article
Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interaction
The Journal of Chemical Physics, 97(4), 2626–2634.
1992 journal article
Structure of water-methanol binary mixtures: role of the water-water interaction
Molecular Physics, 76(5), 1221–1233.
1992 journal article
Thermodynamics of fluids of small associating molecules
Fluid Phase Equilibria, 76, 49–69.
1991 journal article
A Molecular Simulation of A Liquid-crystal Model
Molecular Simulation, 7(5-6), 357–385.
1991 journal article
Computer Modeling and Chemical Technology
Molecular Simulation, 8.
1991 journal article
Dense inhomogeneous fluids: Functional perturbation theory, the generalized Langevin equation, and kinetic theory
The Journal of Chemical Physics, 94(2), 1367–1384.
1991 journal article
Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation
Physica A: Statistical Mechanics and Its Applications, 177(1-3), 174–181.
1991 book review
Fundamental Theory of Liquids - Method of Distribution Functions
[Review of Fundamental Theory of Liquids - Method of Distribution Functions, by G. A. Martynov]. UK: IOP (Institute of Physics) Publishing Ltd.
1991 journal article
Liquid crystal phase diagram of the Gay-Berne fluid
Molecular Physics, 74(2), 405–424.
1991 journal article
Location of the isotropic-nematic transition in the Gay-Berne model
Molecular Physics, 72(3), 593–605.
1991 conference paper
Mixtures Confined to Narrow Pores: Computer Simulation and Theory
Proceedings of the 3rd International Conference on Fundamentals of Adsorption, 919–928. Engineering Foundation.
Event: 3rd International Conference on Fundamentals of Adsorption
1991 journal article
Models for self‐diffusion in the square well fluid
The Journal of Chemical Physics, 94(4), 3132–3140.
1991 book review
Molecular Dynamics in Restricted Geometries
[Review of Molecular Dynamics in Restricted Geometries, by J. Klafter & J. M. Drake]. Journal of the American Chemical Society, 113(1), 387.
1991 journal article
Molecular Simulation of a Model Liquid Crystal: Bulk and Confined Fluid
Molecular Simulation, 7, 357–385.
1991 journal article
Properties of simple fluids in carbon micropores
Journal of the Chemical Society, Faraday Transactions, 87(13), 2011.
1991 chapter
Theory of Adsorption in Micropores
In Characterization of Porous Solids II, Proceedings of the IUPAC Symposium (COPS 11) (pp. 21–30).
1991 chapter
Thermodynamics
In C. K. Colton (Ed.), Advances in Chemical Engineering (pp. 125–154). Academic Press.
Ed(s): C. Colton
1990 journal article
A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores
The Journal of Physical Chemistry, 94(12), 5115–5120.
1990 journal article
Adsorption in carbon micropores at supercritical temperatures
The Journal of Physical Chemistry, 94(15), 6061–6069.
1990 journal article
Hydrogen bonding in liquid methanol
The Journal of Chemical Physics, 93(3), 1981–1994.
1990 journal article
Layering transitions in cylindrical pores
The Journal of Chemical Physics, 93(1), 679–685.
1990 journal article
Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation
Molecular Physics, 71(6), 1223–1231.
1990 journal article
Molecular Adsorption in Micropores
Chemical Engineering Progress, 86, 42–44.
1990 journal article
New reference equation of state for associating liquids
Industrial & Engineering Chemistry Research, 29(8), 1709–1721.
1989 journal article
Hard‐sphere mixtures near a hard wall
The Journal of Chemical Physics, 90(7), 3704–3712.
1989 journal article
Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory
Molecular Simulation, 2(4-6), 393–411.
1989 journal article
Mixtures of associating spherical and chain molecules
Pure and Applied Chemistry, 61(6), 1021–1026.
1989 journal article
Molecular Simulation
Chemical Engineering Progress, 85, 23–27.
1989 book review
Molecular Thermodynamics of Nonideal Fluids by L.L. Lee
[Review of Molecular Thermodynamics of Nonideal Fluids, by L. L. Lee]. Chemical Engineering Education, 23(4), 260.
1989 journal article
Monte Carlo and simple theoretical calculations for ion-dipole mixtures
Molecular Physics, 66(2), 299–316.
1989 journal article
SAFT: Equation-of-state solution model for associating fluids
Fluid Phase Equilibria, 52, 31–38.
1989 journal article
The Future of Thermodynamics
Chemical Engineering Progress, 85(2), 38–49.
1989 journal article
The Role of Computer Simulation in Studying Fluid Phase Equilibria
Molecular Simulation, 2(4-6), 223–252.
1989 journal article
Virial coefficients for the hard oblate spherocylinder fluid
Molecular Physics, 66(6), 1269–1272.
1988 journal article
Adsorption hysteresis in narrow pores
The Journal of Chemical Physics, 89(8), 5202–5205.
1988 conference paper
Capillary Condensation of Pure Fluids and Binary Mixtures in Narrow Pores
Proceedings of the International Symposium on Thermodynamics in Chemical Engineering and Industry. Presented at the International Symposium on Thermodynamics in Chemical Engineering and Industry, Beijing, China.
Event: International Symposium on Thermodynamics in Chemical Engineering and Industry at Beijing, China
1988 journal article
Fluid mixtures in narrow cylindrical pores: Computer simulation and theory
International Journal of Thermophysics, 9(6), 1051–1060.
1988 journal article
Henry constants in non-ideal fluid mixtures
Molecular Physics, 65(5), 1235–1252.
1988 journal article
Lennard‐Jones fluids in cylindrical pores: Nonlocal theory and computer simulation
The Journal of Chemical Physics, 88(10), 6487–6500.
1988 journal article
Phase equilibria of associating fluids
Molecular Physics, 65(1), 1–31.
1988 journal article
Phase equilibria of associating fluids
Molecular Physics, 65(5), 1057–1079.
1988 journal article
Phase equilibria of associating fluids of spherical and chain molecules
International Journal of Thermophysics, 9(5), 769–779.
1987 journal article
A cost-benefit analysis of the industrial use of a phase equilibria prediction model based on the perturbation theory
Fluid Phase Equilibria, 38(1-2), 195–197.
1987 conference paper
Fluid Behavior in Micropores
Proceedings of the Second International Conference on Fundamentals of Adsorption, 463–471. Engineering Foundation.
Event: Second International Conference on Fundamentals of Adsorption
1987 journal article
Lennard-Jones mixtures in cylindrical pores
Molecular Physics, 62(5), 1213–1224.
1987 journal article
Liquid-vapour coexistence in a cylindrical pore
Molecular Physics, 61(6), 1381–1390.
1987 journal article
Mixtures of polar and associating molecules
Pure and Applied Chemistry, 59(1), 53–60.
1987 journal article
Phase transitions in a cylindrical pore
Molecular Physics, 62(1), 215–226.
1987 journal article
The liquid–vapor interface of simple polar fluids. I. Integral equation and perturbation theories
The Journal of Chemical Physics, 86(4), 2286–2298.
1987 journal article
The liquid–vapor interface of simple polar fluids. II. Computer simulation
The Journal of Chemical Physics, 86(4), 2299–2308.
1987 journal article
Theory and simulation of associating liquid mixtures. II
Molecular Physics, 62(4), 843–860.
1986 journal article
A microscopic theory for spherical interfaces: Liquid drops in the canonical ensemble
The Journal of Chemical Physics, 85(1), 490–499.
1986 journal article
Adsorption and orientation of amphiphilic molecules at a liquid-liquid interface
Molecular Physics, 59(2), 227–239.
1986 journal article
Fluid behaviour in narrow pores
Journal of the Chemical Society, Faraday Transactions 2, 82(10), 1789.
1986 journal article
Integrals over pair- and triplet-correlation functions for the Lennard-Jones (12–6)-fluid
Molecular Physics, 57(2), 241–253.
1986 journal article
Liquid drops of polar molecules
The Journal of Chemical Physics, 85(4), 2178–2186.
1986 chapter
Molecular Orientation at the Free Liquid Surface
In C. A. Croxton (Ed.), Fluid Interfacial Phenomena (pp. 469–521). Wiley.
Ed(s): C. Croxton
1986 journal article
Phase Transitions in Adsorbed Layers – General Discussion
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 82(10), 1817–1869.
1986 journal article
The Representation of Highly Non-Ideal Phase Equilibria Using Computer Graphics
Chemical Engineering Education, 20, 88–91.
1986 journal article
Theory and simulation of associating liquid mixtures
Fluid Phase Equilibria, 29, 337–346.
1985 journal article
Adsorption and surface tension reduction at the vapor-liquid interface
The Journal of Physical Chemistry, 89(8), 1514–1519.
1985 journal article
Improvements in the Teaching of Staged Operations
Chemical Engineering Education, 19(3), 132–135.
1985 journal article
Induction effects in fluid mixtures of dipolar-quadrupolar polarizable molecules
Molecular Physics, 54(5), 1129–1148.
1985 book review
Liquids and Liquid Mixtures, 3rd Edition By J. S. Rawlinson and F. L. Swinton
[Review of Liquids and Liquid Mixtures, by J. S. Rowlinson & F. L. Swinton]. Chemical Engineering Education, 20(2), 77.
1985 journal article
Microscopic studies of fluids in pores: Computer simulation and mean-field theory
International Journal of Thermophysics, 6(6), 585–593.
1985 journal article
Renormalized perturbation theory for dipolar and quadrupolar polarizable liquids
Molecular Physics, 54(5), 1117–1128.
1985 journal article
The Use of Computer Graphics to Teach Thermodynamic Phase Diagrams
Chemical Engineering Education, 19(2), 78–82.
1985 journal article
The liquid-vapour interface of simple models of nematic liquid crystals
Molecular Physics, 54(2), 321–332.
1985 journal article
The pressure tensor in an inhomogeneous fluid of non-spherical molecules
Molecular Physics, 55(3), 679–688.
1985 journal article
Theory and computer simulation studies of liquid mixtures
Fluid Phase Equilibria, 20, 1–25.
1985 journal article
Thermodynamic properties of liquid mixtures of hydrogen chloride and tetrafluoromethane
Fluid Phase Equilibria, 22(1), 89–105.
1985 journal article
Three-dimensional PTx phase diagrams through interactive computer graphics
Fluid Phase Equilibria, 23(1), 59–78.
1984 journal article
A molecular dynamics study of liquid drops
The Journal of Chemical Physics, 81(1), 530–542.
1984 journal article
Induction effects in polar-polarizable liquid mixtures
Molecular Physics, 52(6), 1411–1429.
1984 journal article
Mixtures of quadrupolar hard dumbells
Molecular Physics, 51(4), 951–974.
1984 journal article
Molecular theory of capillarity (international series of monographs in chemistry, vol. 8)
Fluid Phase Equilibria, 16(2), 237–238.
1984 journal article
Pure quadrupolar dumbbell fluids. Theory and simulation
The Journal of Physical Chemistry, 88(26), 6559–6566.
1984 journal article
Structure of a Diatomic Fluid Near a Wall. II. Lennard-Jones Fluid
Molecular Physics, 51(1), 21–44.
1984 journal article
The effect of non-axial quadrupole forces on the anisotropy of mean-squared force and torque
Chemical Physics Letters, 104(4), 407–408.
1984 journal article
The vapour-liquid interface for a Lennard-Jones model of argon-krypton mixtures
Molecular Physics, 53(5), 1113–1130.
1984 book
Theory of Molecular Fluids. I. Fundamentals
Oxford University Press.
1984 journal article
Thermodynamics and structure of hard oblate spherocylinder fluids
Molecular Physics, 53(2), 397–420.
1983 chapter
A Review of Methods for Predicting Fluid Phase Equilibria: Theory and Computer Simulation
In Advances in Chemistry (pp. 73–106).
1983 journal article
Classical thermodynamics of nonelectrolyte solutions
[Review of Classical thermodynamics of nonelectrolyte solutions, by H. C. Van Ness & M. M. Abbott]. AIChE Journal, 29(2), 349.
1983 journal article
Comparisons of perturbation and integral equation theories for the angular pair correlation function in molecular fluids
Chemical Physics, 81(1-2), 87–98.
1983 journal article
Equations of state - new theories
Fluid Phase Equilibria, 13, 35–57.
1983 journal article
Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory
The Journal of Physical Chemistry, 87(15), 2852–2858.
1983 journal article
Fluid phase equilibriums: experiment, computer simulation, and theory
The Journal of Physical Chemistry, 87(23), 4573–4585.
1983 chapter
Molecular Thermodynamics of Dilute Solutes in Supercritical Solvents
In M. E. Paulaitis, J. M. L. Penniger, R. D. Gray Jr., & P. Davidson (Eds.), Chemical Engineering at Supercritical Fluid Conditions (p. 221). Ann Arbor Science.
Ed(s): M. Paulaitis, J. Penniger, R. Gray & P. Davidson
1983 journal article
Molecular theory for fluids modelled with gaussian overlap potentials
Fluid Phase Equilibria, 13, 161–170.
1983 journal article
The Impact of Lionel Staveley's Research on the Theory of Liquid Mixtures
Revista Portuguesa De Quimica, 25, 74.
1983 journal article
The chemical potential in non-ideal liquid mixtures
Molecular Physics, 49(5), 1121–1138.
1983 journal article
The effect of non-axial quadrupole forces on liquid properties
Chemical Physics Letters, 95(6), 541–543.
1983 journal article
Thermodynamic study of liquid mixtures of ethane and ethene
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 79(11), 2657.
1983 journal article
Thermodynamics of hard dumbell mixtures
Molecular Physics, 49(6), 1401–1415.
1983 journal article
Thermodynamics of liquid mixtures of nitrous oxide and ethene
Journal of the Chemical Society, Faraday Transactions 2, 79(9), 1399.
1982 conference paper
Experimental and Theoretical Studies of Dense Fluid Mixtures
In J. V. Sengers (Ed.), Proceedings of the Eighth Symposium on Thermophysical Properties (p. 303). American Society of Mechanical Engineers.
Ed(s): J. Sengers
Event: Eighth Symposium on Thermophysical Properties at New York, NY, USA
1982 journal article
Free energy and vapour-liquid equilibria for a quadrupolar Lennard-Jones fluid
Molecular Physics, 45(1), 129–139.
1982 journal article
The chemical potential in dense fluids and fluid mixtures via computer simulation
Molecular Physics, 46(5), 1109–1128.
1982 journal article
The thermodynamics of symmetric two centre Lennard-Jones liquids
Molecular Physics, 45(6), 1209–1225.
1982 conference paper
Theory of Dilute Solutions
In J. V. Sengers (Ed.), Proceedings of the Eighth Symposium on Thermophysical Properties (p. 335). New York: American Society of Mechanical Engineers.
Ed(s): J. Sengers
Event: Eighth Symposium on Thermophysical Properties at New York, NY, USA
1981 book review
Liquids and Their Properties: A Molecular Treatise with Applications
[Review of Liquids and Their Properties: A Molecular Treatise with Applications, by H. N. V. Temperley & D. H. Trevena]. Chemical Engineering Education, 15(2), 97.
1981 conference paper
Molecular Orientation Effects Near Surfaces
Proceedings of the X Reunion de Fisica Estadistica, 3(Series A), 129.
Event: X Reunion de Fisica Estadistica at Cocoyoc, Mexico
1981 journal article
Molecular orientation at a gas–liquid interface
Faraday Symp. Chem. Soc., 16(0), 59–70.
1981 journal article
Orientational structure at a vapor–liquid interface: Effect of electrostatic forces
The Journal of Chemical Physics, 75(3), 1325–1332.
1981 journal article
Prediction of thermal conductivity for dense fluids and fluid mixtures
AIChE Journal, 27(5), 864–866.
1981 journal article
Predictive methods for fluid phase equilibria: Molecular theory and empirical equations of state
Fluid Phase Equilibria, 7(2), 153–179.
1981 journal article
Research on Molecular Thermodynamics and Computer Simulation
Chemical Engineering Education, 15, 172.
1981 journal article
Structure of a diatomic fluid near a wall. I
Molecular Physics, 44(3), 597–621.
1981 journal article
Structure of the liquid–vapor interface of molecular fluids: Homonuclear diatomic molecules
The Journal of Chemical Physics, 74(11), 6467–6479.
1981 journal article
The chemical potential from computer simulation
Molecular Physics, 43(3), 717–721.
1981 journal article
The thermodynamics of hydrogen and hydrogen-methane mixtures
Molecular Physics, 44(3), 581–595.
1981 journal article
Theory of Fluids of Non-axial Quadrupolar Molecules I. Thermodynamic Properties
Molecular Physics, 42(4), 817–841.
1981 journal article
Theory of Fluids of Nonaxial Quadrupolar Molecules. II. Structural and Spectroscopic Properties
Molecular Physics, 42(4), 843–860.
1981 journal article
Thermodynamics of liquid mixtures of xenon and carbon tetrafluoride
Journal of the Chemical Society, Faraday Transactions 2, 77(3), 425.
1980 journal article
A computer simulation for a simple model of liquid hydrogen chloride-time correlation functions
Molecular Physics, 40(1), 179–192.
1980 journal article
A molecular dynamics simulation of fluid hydrogen chloride
Molecular Physics, 40(2), 253–268.
1980 journal article
Determination of the quadrupole moment tensor of ethylene by collision-induced absorption
Chemical Physics Letters, 73(2), 278–282.
1980 journal article
Enthalpy of mixing of liquid hydrogen chloride and liquid xenon. Comparison of experiment and theory
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 76(0), 174.
1980 journal article
Molecular Orientation Effects Near Surfaces
Abstracts of Papers of the American Chemical Society, 180(115), 49.
1980 conference paper
Some Uses of Statistical Thermodynamics
Proceedings of the Second International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry, 623. EFCE Publishing Service.
Event: Second International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry at Berlin, Germany on March 17-21, 1980
1980 journal article
Structure factor of liquid vanadium tetrachloride
Molecular Physics, 39(1), 271–275.
1980 journal article
Structure of non-uniform molecular fluids: Integrodifferential equations for the density-orientation profile
Chemical Physics Letters, 76(2), 329–332.
1980 journal article
Thermodynamics of liquid mixtures of nitrous oxide and xenon
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 76(0), 2496.
1979 journal article
A computer simulation for a simple model of liquid hydrogen chloride
Molecular Physics, 38(3), 893–908.
1979 journal article
A correlation of the viscosity and thermal conductivity data of gaseous and liquid propane
Journal of Physical and Chemical Reference Data, 8(2), 559–575.
1979 journal article
Equation of state for the Lennard-Jones fluid
Molecular Physics, 37(5), 1429–1454.
1979 journal article
Molecular dynamics simulation of dense fluid methane
Molecular Physics, 37(3), 725–736.
1979 journal article
Molecular orientation at a vapor–liquid interface: Theoretical and computer simulation results for a model of chlorine
The Journal of Chemical Physics, 70(11), 4947–4951.
1979 journal article
Progress in Liquid Physics
Fluid Phase Equilibria, 3(4), 326.
1979 book review
Review of Liquids and Solutions
[Review of Liquids and solutions : structure and dynamics, by P. Kruus]. Chemical Engineering Education, 13, 69.
1979 journal article
Second-order perturbation theory for the angular pair correlation function in molecular fluids
Chemical Physics Letters, 65(1), 187–191.
1979 journal article
Spherical harmonic expansion of the intermolecular site-site potential
Molecular Physics, 37(1), 129–140.
1979 journal article
The self-diffusion coefficient for a square well fluid
Chemical Physics Letters, 64(1), 142–145.
1979 book review
Viscosity and Diffusivity: A Predictive Treatment
[Review of Viscosity and Diffusivity. A Predictive Treatment, by J. H. Hildebrand]. Journal of the American Chemical Society, 101(9), 2508.
1978 journal article
Comments on Self-Diffusion Coefficient for a Square-Well Fluid
Abstracts of Papers of the American Chemical Society, 175, 3.
1978 journal article
Computer Simulation of Liquid-Vapor Surface of Molecular Fluids
Abstracts of Papers of the American Chemical Society, 175, 10.
1978 chapter
Computer Simulation of the Liquid-Vapor Surface of Molecular Fluids
In P. Lykos (Ed.), Computer Modeling of Matter (pp. 76–85).
Ed(s): P. Lykos
1978 chapter
Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm
In Computer Modeling of Matter (pp. 62–71).
1978 journal article
Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm
Abstracts of Papers of the American Chemical Society, 176, 60.
1978 journal article
Perturbation theory for molecular fluids: Third-order term in the Pople expansion
The Journal of Chemical Physics, 69(1), 182.
1978 report
Structure and Motion in Molecular Liquids, General Discussion
In Faraday Discussions (Vol. 66, pp. 160–183). Royal Society of Chemistry.
1978 journal article
Structure and Motion in Molecular Liquids, General Discussion
Faraday Discussions, 66, 296–313.
1978 journal article
Thermodynamic derivatives of correlation functions
Molecular Physics, 35(2), 315–328.
1978 journal article
Thermodynamics of binary liquid mixtures involving hydrogen bromide, hydrogen chloride and xenon
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 74(0), 893.
1978 journal article
Thermodynamics of polar liquid mixtures
Faraday Discussions of the Chemical Society, 66, 116.
1978 journal article
Thermodynamics of polyatomic fluid mixtures—I theory
Chemical Engineering Science, 33(7), 863–878.
1978 journal article
Thermodynamics of polyatomic fluid mixtures—II
Chemical Engineering Science, 33(7), 879–887.
1977 journal article
A correlation of the existing viscosity and thermal conductivity data of gaseous and liquid ethane
Journal of Physical and Chemical Reference Data, 6(4), 1167–1180.
1977 journal article
Atomic Dynamics in Liquids
[Review of Atomic Dynamics in Liquids, by N. H. March & M. P. Tosi]. Physics Today, 30(10), 69–71.
1977 conference paper
Computer Simulations of Dense Fluids
Proceedings of the Seventh Symposium on Thermophysical Properties, 421. New York: American Society of Mechanical Engineers.
Event: Proceedings of the Seventh Symposium on Thermophysical Properties
1977 journal article
Corresponding states correlation for thermal conductivity of dense fluids
Chemical Engineering Science, 32(5), 499–505.
1977 journal article
Liquids of Linear Molecules: Computer Simulations and Theory
Annual Review of Physical Chemistry, 28(1), 373–410.
1977 chapter
Molecular Theories of Interfacial Tension
In D. O. Shah & R. S. Schecter (Eds.), Improved Oil Recovery by Surfactant and Polymer Flooding (pp. 119–159).
Ed(s): D. Shah & R. Schecter
1977 chapter
Polar and Quadrupolar Fluid Mixtures
In ACS Symposium Series (pp. 344–368).
1977 journal article
Surface tension of polar liquids
The Journal of Chemical Physics, 66(1), 364–365.
1976 journal article
Conformal solution theory for viscosity and thermal conductivity of mixtures
Molecular Physics, 31(3), 825–847.
1976 journal article
Monte carlo simulation of molecular fluids on a minicomputer
Journal of Computational Physics, 21(2), 227–237.
1976 conference paper
Neutron Scattering From Dilute and Moderately Dense Gases
Proceedings of the Conference on Neutron Scattering. Presented at the Conference on Neutron Scattering, Gatlinburg, Tennessee.
Event: Conference on Neutron Scattering at Gatlinburg, Tennessee on June 6-10, 1976
1976 journal article
The intermolecular potential for nitrogen
Chemical Physics Letters, 38(3), 405–406.
1976 journal article
Theory of Collision-Induced Adsorption in Liquids. 1. Rare Gas Liquids
Molecular Physics, 32(4), 989–994.
1976 journal article
Theory of surface tension for molecular liquids. II. Perturbation theory calculations
The Journal of Chemical Physics, 64(6), 2569–2578.
1976 journal article
Thermodynamics of mixtures of nonspherical molecules. III. Fluid phase equilibria and critical loci
The Journal of Chemical Physics, 64(12), 5186–5197.
1976 journal article
Time-dependent triplet correlation functions and pressure derivative of the dynamic structure factor
Physical Review A, 13(1), 437–449.
1976 journal article
Vapor–liquid interfacial density‐orientation profiles for fluids with anisotropic potentials
The Journal of Chemical Physics, 64(4), 1852–1853.
1975 journal article
A new perturbation expansion for fluids of nonspherical molecules
The Journal of Chemical Physics, 63(4), 1490–1498.
1975 journal article
Calculation of the dielectric and Kerr constant angular correlation parameters
Molecular Physics, 30(5), 1481–1487.
1975 chapter
Equilibrium Properties of Molecular Fluids
In A. D. Buckingham (Ed.), Molecular Structure and Properties. Butterworths, London: International Review of Science.
Ed(s): A. Buckingham
1975 journal article
Excess thermodynamic properties for liquid mixtures of non-spherical molecules
Molecular Physics, 29(3), 713–729.
1975 journal article
Mean squared torque in dense fluids
Molecular Physics, 30(5), 1607–1610.
1975 journal article
Theory of inelastic neutron scattering from molecular fluids
Journal of Statistical Physics, 13(4), 315–330.
1975 journal article
Theory of surface tension for molecular fluids
Molecular Physics, 30(1), 179–192.
1975 journal article
Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions
Industrial & Engineering Chemistry Fundamentals, 14(2), 143–144.
1975 journal article
Thermodynamics of Mixtures of Non-Spherical Molecules. II. Strong Polar, Quadrupolar, and Overlap Forces
Molecular Physics, 30(6), 1649–1676.
1974 journal article
Isothermal compressibility and partial molal volume for polyatomic liquids
The Journal of Chemical Physics, 60(9), 3449–3453.
1974 journal article
Molecular Principle of Corresponding States for Viscosity and Thermal Conductivity of Fluid Mixtures
Chemical Engineering Communications, 1(6), 281–290.
1974 journal article
Monte Carlo calculations of the mean squared force in molecular liquids
Chemical Physics Letters, 26(4), 610–612.
1974 journal article
Monte Carlo study of the angular pair correlation function in a liquid with quadrupolar forces
Chemical Physics Letters, 24(3), 453–456.
1974 journal article
Perturbation theory for equilibrium properties of molecular fluids
Molecular Physics, 28(4), 1005–1030.
1974 journal article
Perturbation theory for molecular fluids using a nonspherical reference potential
Chemical Physics Letters, 27(1), 144–148.
1974 journal article
The mean squared torque in pure and mixed dense fluids
Molecular Physics, 27(6), 1601–1612.
1974 journal article
The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results
Molecular Physics, 27(5), 1173–1183.
1973 journal article
Angular correlation effects in neutron diffraction from molecular fluids
Molecular Physics, 25(6), 1353–1375.
1973 journal article
Application of Molecular Concepts of Predicting Properties Needed for Design
Chemical Engineering Education, 7, 203.
1973 book
Applied Statistical Mechanics
McGraw-Hill.
1973 journal article
Monte Carlo study of perturbation theory for the radial distribution function
Molecular Physics, 25(2), 461–467.
1973 journal article
Monte Carlo study of the pair correlation function for a liquid with non-central forces
Chemical Physics Letters, 21(1), 123–126.
1973 conference paper
Perturbation Theory for Dense Fluid Transport Properties
Proceedings of the Sixth ASME Symposium on Thermophysical Properties. Presented at the The Sixth ASME Symposium on Thermophysical Properties.
Event: The Sixth ASME Symposium on Thermophysical Properties
1973 journal article
Perturbation methods for calculating properties of liquid mixtures
AIChE Journal, 19(4), 684–698.
1973 chapter
Thermal transport coefficients for dense fluids
[Specialist Periodical Report on Statistical Mechanics]. In Statistical Mechanics (Vol. 1, pp. 194–253).
1973 journal article
Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions
Industrial & Engineering Chemistry Fundamentals, 12(1), 18–25.
1973 journal article
Transport Coefficients for Dense Fluids
Bulletin of the American Physical Society, 18, 725.
1972 journal article
Effect of salts on the diffusion of dissolved non-electrolytes
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 68(0), 1339.
1972 journal article
Partial molal volumes of gases dissolved in electrolyte solutions
The Journal of Physical Chemistry, 76(21), 3044–3049.
1972 journal article
Perturbation theory for the angular pair correlation function in molecular fluids
Molecular Physics, 23(1), 187–191.
1972 journal article
Theory of diffusion of gases in protein solutions
The Canadian Journal of Chemical Engineering, 50(1), 85–88.
1972 journal article
Theory of gas solubility in mixed solvent systems
The Canadian Journal of Chemical Engineering, 50(3), 361–365.
1971 journal article
Density hierarchy for the time-dependent correlation functions
Physics Letters A, 37(4), 321–322.
1971 journal article
Kinetic Theory of Multicomponent Dense Fluid Mixtures of Rigid Spheres
The Journal of Chemical Physics, 55(1), 268–279.
1971 conference paper
Molecular Theory of Thermodynamic Factors in Solvent Extraction
Proceedings of the International Solvent Extraction Conference. Presented at the International Solvent Extraction Conference, The Hague.
Event: International Solvent Extraction Conference at The Hague
1971 journal article
Perturbation theory for the radial distribution function
Molecular Physics, 22(6), 1089–1105.
1970 journal article
Correspondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic Fluids
Industrial & Engineering Chemistry Fundamentals, 9(1), 63–70.
1970 journal article
Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions
The Journal of Physical Chemistry, 74(8), 1747–1751.
1969 journal article
Correspondence Principle for Transport Properties of Dense Fluids. Pure Monatomic Fluids
Industrial & Engineering Chemistry Fundamentals, 8(4), 791–795.
1969 journal article
Free volume theory for self-diffusivity of simple nonpolar liquids
AIChE Journal, 15(2), 306–307.
1969 journal article
Free volume theory for viscosity of simple nonpolar liquids. Part I. Pure components
AIChE Journal, 15(2), 264–269.
1969 journal article
Free volume theory for viscosity of simple nonpolar liquids. Part II. Mixtures
AIChE Journal, 15(2), 269–271.
1969 journal article
Salting out of nonpolar gases in aqueous potassium hydroxide solutions
The Journal of Physical Chemistry, 73(2), 312–317.
1969 journal article
Solubility of nonpolar gases in concentrated electrolyte solutions
The Journal of Physical Chemistry, 73(3), 498–505.
1969 journal article
Viscosity of binary liquid mixtures near the critical mixing point
Transactions of the Faraday Society, 65, 1255.
1968 journal article
General Theory of the Long‐Range Pair‐Correlation Function
The Journal of Chemical Physics, 49(12), 5265–5269.
1968 journal article
Mutual diffusion in concentrated aqueous potassium hydroxide solutions
Transactions of the Faraday Society, 64, 2091.
1968 journal article
Temperature Dependence of the Rigid‐Sphere Diameter in the Enskog Equations
The Journal of Chemical Physics, 48(3), 1404–1405.
1967 journal article
Densities of potassium hydroxide solutions
Journal of Chemical & Engineering Data, 12(4), 525–526.
1967 journal article
Steady-state method for studying diffusion of gases in liquids
Chemical Engineering Science, 22(3), 309–311.
1966 journal article
Diffusion of gases in electrolytic solutions
AIChE Journal, 12(3), 548–552.
1965 journal article
Determination of Gas Solubilities in Electrolyte Solutions
Journal of Chromatographic Science, 3(3), 98–99.
1965 journal article
Determination of Gas Solubilities in Liquids
Journal of Chromatographic Science, 3(10), 330–332.
1965 journal article
Solubility of Oxygen and Hydrocarbons in Phosphoric Acid
Journal of the Electrochemical Society, 112, C175.
1965 journal article
The Solubility and Diffusivity of Oxygen in Electrolytic Solutions
Journal of The Electrochemical Society, 112(5), 469.
1964 journal article
Solid Mixing Studies in Fluidized Beds
Transaction of the Institution of Chemical Engineers, 42, 323.
1964 journal article
The Solubility and Diffusivity of Oxygen in Fuel Cell Electrolytes
Journal of the Electrochemical Society, 111, C178.
1960 journal article
Viscosity of Cryogenic Liquid Mixtures, Including LNG
Advances in Cryogenic Engineering, 21, 501–508.