2023 journal article
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
JOURNAL OF CHEMICAL PHYSICS, 158(4).
2021 journal article
Can we define a unique microscopic pressure in inhomogeneous fluids?
JOURNAL OF CHEMICAL PHYSICS, 154(8).
2021 article
Gerhard Findenegg (1938-2019)
Schoen, M., Evans, R., Gubbins, K. E., Rabe, J. P., Thommes, M., & Jackson, G. (2021, July 24). MOLECULAR PHYSICS, Vol. 7.
2020 journal article
Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces
LANGMUIR, 36(7), 1822–1838.
2020 journal article
Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning
LANGMUIR, 36(29), 8527–8536.
2020 journal article
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 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., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2020, May 7). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 22, pp. 9826–9830.
2020 journal article
The Young-Laplace equation for a solid-liquid interface
JOURNAL OF CHEMICAL PHYSICS, 153(19).
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 journal article
Structure of ice confined in carbon and silica nanopores
BULLETIN OF MATERIALS SCIENCE, 42(4).
2018 journal article
High-density equation of state for a two-dimensional Lennard-Jones solid
The Journal of Chemical Physics, 148(17), 174505.
2018 journal article
Surface-Driven High-Pressure Processing
ENGINEERING, 4(3), 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 journal article
Molecular Modeling and Adsorption Properties of Ordered Silica-Templated CMK Mesoporous Carbons
LANGMUIR, 33(9), 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 journal article
Liquid–Solid Nanofriction and Interfacial Wetting
Langmuir, 32(3), 743–750.
2016 journal article
Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecular anchoring
JOURNAL OF CHEMICAL PHYSICS, 144(19).
2016 article
Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective
Gubbins, K. E. (2016, May 25). FLUID PHASE EQUILIBRIA, Vol. 416, pp. 3–17.
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
Melting of Eutectic Mixtures in Silica and Carbon Nanopores
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 60(11), 3093–3100.
2014 article
Influence of microroughness on the wetting properties of nano-porous silica matrices
MOLECULAR PHYSICS, Vol. 112, pp. 2365–2371.
2014 journal article
Pressure effects in confined nanophases
MOLECULAR SIMULATION, 40(7-9), 721–730.
2014 journal article
Thermodynamics of confined nano-phases
The Journal of Chemical Thermodynamics, 74, 169–183.
2014 journal article
Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations
LANGMUIR, 30(49), 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 journal article
Dynamics of nanoconfined water under pressure
PHYSICAL REVIEW E, 88(2).
2013 journal article
High pressure effect in nanoporous carbon materials: Effects of pore geometry
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 437, 33–41.
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 journal article
Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation
JOURNAL OF CHEMICAL PHYSICS, 138(3).
2013 review
The theory of non-electrolyte solutions: an historical review
[Review of ]. MOLECULAR PHYSICS, 111(24), 3666–3697.
2012 journal article
Activation of water on the TiO2 (110) surface: The case of Ti adatoms
JOURNAL OF CHEMICAL PHYSICS, 136(6).
2012 journal article
Analysis of the solvation structure of rubidium bromide under nanoconfinement
MOLECULAR SIMULATION, 38(14-15), 1209–1220.
2012 journal article
Atomistic models for disordered nanoporous carbons using reactive force fields
MICROPOROUS AND MESOPOROUS MATERIALS, 154, 24–37.
2012 journal article
Imprinting substrate structures onto a nematic liquid crystal
JOURNAL OF CHEMICAL PHYSICS, 137(14).
2012 article
Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke
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 journal article
Self-assembly of model amphiphilic Janus particles
JOURNAL OF CHEMICAL PHYSICS, 136(17).
2012 journal article
Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres
Physical Chemistry Chemical Physics, 14(19), 7145.
2012 journal article
Under pressure: Quasi-high pressure effects in nanopores
MICROPOROUS AND MESOPOROUS MATERIALS, 154, 19–23.
2011 journal article
Adsorption and diffusion of argon in disordered nanoporous carbons
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17(1), 189–199.
2011 journal article
Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(9), 3748–3757.
2011 journal article
Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(9), 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 journal article
Novel ice structures in carbon nanopores: pressure enhancement effect of confinement
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(19), 9008–9013.
2011 journal article
Pressure enhancement in carbon nanopores: a major confinement effect
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(38), 17163–17170.
2011 journal article
Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2(3), 165–169.
2011 journal article
The role of molecular modeling in confined systems: impact and prospects
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(1), 58–85.
2011 monograph
Theory of Molecular FluidsVolume 2: Applications
2011 journal article
Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites
LANGMUIR, 27(21), 13043–13051.
2010 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. (2010, June 15). APPLIED SURFACE SCIENCE, Vol. 256, pp. 5131–5136.
2010 journal article
Dissociation of water over Ti-decorated C60
The Journal of Chemical Physics, 133(8), 084510.
2010 journal article
Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(25), 6632–6640.
2010 journal article
Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation
JOURNAL OF CHEMICAL PHYSICS, 133(8).
2010 journal article
Melting Behavior of Bromobenzene within Carbon Nanotubes
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 55(10), 4183–4189.
2010 journal article
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
CARBON, 48(4), 1116–1123.
2010 article
Molecular Modeling of Matter: Impact and Prospects in Engineering
Gubbins, K. E., & Moore, J. D. (2010, April 7). INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol. 49, pp. 3026–3046.
2010 journal article
Ti-decorated C-60 as catalyst for hydrogen generation and storage
APPLIED PHYSICS LETTERS, 96(6).
2010 journal article
Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 133(9).
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 journal article
Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores
LANGMUIR, 25(18), 10648–10659.
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 journal article
Detailed structural models for activated carbons from molecular simulation
CARBON, 47(12), 2904–2913.
2009 journal article
Effect of Pressure on the Freezing of Pure Fluids and Mixtures Confined in Nanopores
JOURNAL OF PHYSICAL CHEMISTRY B, 113(42), 13874–13881.
2009 journal article
Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 131(1).
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 journal article
Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand
JOURNAL OF CHEMICAL PHYSICS, 130(17).
2009 journal article
Melting of mixtures in silica nanopores
PURE AND APPLIED CHEMISTRY, 81(10), 1953–1959.
2009 journal article
Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies
LANGMUIR, 25(10), 5802–5813.
2009 journal article
Molecular design of photoactive acenes for organic photovoltaics
JOURNAL OF CHEMICAL PHYSICS, 130(19).
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 journal article
A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons
JOURNAL OF CHEMICAL PHYSICS, 128(3).
2008 journal article
Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation
JOURNAL OF CHEMICAL PHYSICS, 128(21).
2008 journal article
Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes
PHYSICAL REVIEW B, 77(12).
2008 journal article
Isomerization kinetics of small hydrocarbons in confinement
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188.
2008 journal article
Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(32), 4909–4919.
2008 chapter
Models of Porous Carbons
In Adsorption by Carbons (pp. 103–132).
2008 chapter
Molecular Modeling of Adsorption from the Gas Phase
In Handbook of Porous Solids (pp. 182–236).
2008 journal article
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(14), 1896–1906.
2008 journal article
Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons
FLUID PHASE EQUILIBRIA, 272(1-2), 18–31.
2008 article
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review
MOLECULAR SIMULATION, Vol. 34, pp. 119–146.
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 journal article
Adsorption and dynamics of argon in porous carbons
European Physical Journal. Special Topics, 141, 121–125.
2007 article
An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study
Ratajczak, B., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2007, December 1). JOURNAL OF NON-CRYSTALLINE SOLIDS, Vol. 353, pp. 4565–4569.
2007 journal article
Anisotropic self-diffusion in nanofluidic structures
JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 15493–15504.
2007 journal article
Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 425–437.
2007 journal article
Coarse graining of nonbonded degrees of freedom
PHYSICAL REVIEW LETTERS, 98(26).
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, April 30). 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 journal article
Crossover from normal to inverse temperature dependence in the adsorption of nonionic surfactants at hydrophilic surfaces and pore walls
JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 16045–16054.
2007 journal article
Freezing of argon in ordered and disordered porous carbon
PHYSICAL REVIEW B, 76(8).
2007 journal article
Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes
JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 15677–15685.
2007 journal article
Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 485–490.
2007 journal article
Ring connectivity: Measuring network connectivity in network covalent solids
LANGMUIR, 23(3), 1123–1130.
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
2006 conference paper
A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials
Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 153–160.
2006 journal article
Adsorption and structure of argon in activated porous carbons
MOLECULAR SIMULATION, 32(7), 557–566.
2006 journal article
Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness
LANGMUIR, 22(1), 194–202.
2006 article
Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons
MOLECULAR PHYSICS, Vol. 104, pp. 3491–3499.
2006 journal article
Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde
JOURNAL OF CHEMICAL PHYSICS, 125(8).
2006 review
Effects of confinement on freezing and melting
[Review of ]. JOURNAL OF PHYSICS-CONDENSED MATTER, 18(6), R15–R68.
2006 journal article
Fast method for computing pore size distributions of model materials
LANGMUIR, 22(18), 7726–7731.
2006 journal article
Freezing of fluids confined in a disordered nanoporous structure
Physical Review Letters, 97(10).
2006 journal article
GCMC simulations of dynamic structural change of Cu-organic crystals with N-2 adsorption
JOURNAL OF EXPERIMENTAL NANOSCIENCE, 1(1), 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 chapter
Melting/Freezing in Narrow Pores; Dielectric and EPR Studies
In Nonlinear Dielectric Phenomena in Complex Liquids (pp. 357–366).
2006 journal article
Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials
JOURNAL OF CHEMICAL PHYSICS, 124(7).
2006 conference paper
Modeling triblock surfactant templated mesoporous silicas (MCF and SBA-15): A mimetic simulation study
Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 527–534.
2006 article
Molecular modeling and adsorption properties of porous carbons
Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, October). CARBON, Vol. 44, pp. 2445–2451.
2006 journal article
Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method
LANGMUIR, 22(24), 9942–9948.
2006 journal article
Simulated water adsorption in chemically heterogeneous carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 124(7).
2006 conference paper
Stability of porous carbon structures obtained from reverse Monte Carlo using tight binding and bond order Hamiltonians
Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 169–176.
2006 journal article
Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies
MOLECULAR SIMULATION, 32(7), 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, October 31). APPLIED SURFACE SCIENCE, Vol. 252, pp. 766–777.
2005 journal article
An experimental study of melting of CCl4 in carbon nanotubes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(22), 3884–3887.
2005 journal article
Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment
LANGMUIR, 21(10), 4431–4440.
2005 journal article
Coarse-grained potentials from Widom's particle insertion method
MOLECULAR PHYSICS, 103(21-23), 3185–3193.
2005 journal article
Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide
JOURNAL OF CHEMICAL PHYSICS, 122(9).
2005 journal article
Dissociation of water on defective carbon substrates
PHYSICAL REVIEW LETTERS, 95(13).
2005 journal article
Domain theory for capillary condensation hysteresis
PHYSICAL REVIEW B, 72(2).
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 journal article
Effect of temperature on the adsorption of water in porous carbons
LANGMUIR, 21(21), 9457–9467.
2005 article
Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 355–360.
2005 journal article
Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation
MOLECULAR PHYSICS, 103(21-23), 3103–3113.
2005 article
Freezing of mixtures confined in a slit nanopore
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 301–306.
2005 journal article
Freezing/melting of Lennard-Jones fluids in carbon nanotubes
APPLIED PHYSICS LETTERS, 86(10).
2005 journal article
Modeling triblock surfactant-templated mesostructured cellular foams
JOURNAL OF CHEMICAL PHYSICS, 123(13).
2005 journal article
Molecular modeling of freezing of simple fluids confined within carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 122(14).
2005 journal article
Molecular simulation of gas adsorption in realistic models of silica nanopores
ANNALES DE CHIMIE-SCIENCE DES MATERIAUX, 30(4), 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
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 397–401.
2005 journal article
Solid/solid phase transitions in confined thin films: A zero temperature approach
JOURNAL OF CHEMICAL PHYSICS, 122(9).
2005 article
Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 289–294.
2005 article
The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 337–341.
2005 journal article
Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures
JOURNAL OF PHYSICAL CHEMISTRY B, 109(7), 2899–2910.
2005 journal article
Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation
JOURNAL OF CHEMICAL PHYSICS, 122(23).
2004 journal article
A Graduate Course on Multi-Scale Modeling of Soft Matter
Chemical Engineering Education, 38(Fall), 242–249.
2004 journal 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
PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 21(2), 149–160.
2004 journal article
Anomalous temperature dependence of surfactant self-assembly from aqueous solution
PHYSICAL REVIEW LETTERS, 92(13).
2004 journal article
Freezing and melting of binary mixtures confined in a nanopore
MOLECULAR PHYSICS, 102(19-20), 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 journal article
Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: Effect of CO2 density
LANGMUIR, 20(2), 514–523.
2004 review
Multi-scale molecular modeling of chemical reactivity
[Review of ]. MOLECULAR SIMULATION, 30(11-12), 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, August 15). FLUID PHASE EQUILIBRIA, Vol. 222, pp. 77–85.
2004 journal article
Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures
PHYSICAL REVIEW E, 70(6).
2004 journal article
Simulated water adsorption isotherms in carbon nanopores
MOLECULAR PHYSICS, 102(3), 243–251.
2004 article
Special issue: Multi-scale molecular modeling
MOLECULAR SIMULATION, Vol. 30, pp. 697–697.
2004 journal article
Structure and Dynamics of Fluids in Confined Geometries
Abstracts of Papers of the American Chemical Society, 227.
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 journal article
The depletion attraction between pairs of colloid particles in polymer solution
MOLECULAR SIMULATION, 30(7), 437–449.
2004 journal article
Thermodynamics of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends in the presence of high-pressure CO2
MACROMOLECULES, 37(7), 2588–2595.
2004 article
Tribute - Jack Gordon Powles - A celebration of his 80th birthday
Murad, S., & Gubbins, K. E. (2004, October 10). MOLECULAR PHYSICS, Vol. 102, pp. 1985-+.
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 journal article
Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction
JOURNAL OF CHEMICAL PHYSICS, 119(12), 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 journal article
Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model
MOLECULAR SIMULATION, 29(2), 139–157.
2003 journal article
Molecular Modeling of Nano-Porous Materials and Confined Fluids
Abstracts of Papers of the American Chemical Society, 226.
2003 journal article
Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
EUROPEAN PHYSICAL JOURNAL E, 12(1), 35–40.
2003 journal article
Molecular models of porous carbons
CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.
2003 journal article
Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems
LANGMUIR, 19(6), 2049–2057.
2003 journal article
Pore size distribution of porous glasses: A test of the independent pore model
LANGMUIR, 19(20), 8592–8604.
2003 journal article
Structural Modeling of porous carbons: Constrained reverse Monte Carlo method
LANGMUIR, 19(20), 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 journal article
Thermal properties of supercritical carbon dioxide by Monte Carlo simulations
MOLECULAR SIMULATION, 29(6-7), 405–412.
2003 journal article
Water adsorption in carbon-slit nanopores
LANGMUIR, 19(20), 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 journal article
Accurate CO2 Joule-Thomson inversion curve by molecular simulations
FLUID PHASE EQUILIBRIA, 202(2), 253–262.
2002 journal article
Adsorption of water in activated carbons: Effects of pore blocking and connectivity
LANGMUIR, 18(14), 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 journal article
Effect of confinement by porous materials on chemical reaction kinetics
JOURNAL OF CHEMICAL PHYSICS, 116(5), 2138–2148.
2002 journal article
Existence of a Hexatic Phase in Confined Systems
Physical Review Letters, 89(7).
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).
2002 journal article
Global phase diagrams for freezing in porous media
JOURNAL OF CHEMICAL PHYSICS, 116(3), 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).
2002 journal article
Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations
Fluid Phase Equilibria, 194(2002 Mar 30), 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 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 journal article
Nitrogen adsorption in carbon aerogels: A molecular simulation study
LANGMUIR, 18(6), 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 30). FLUID PHASE EQUILIBRIA, Vol. 194, pp. 553–565.
2002 journal article
Predictions of the Joule-Thomson inversion curve for the n-alkane series and carbon dioxide from the Soft-SAFT equation of state
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 41(5), 1069–1075.
2002 article
Realistic molecular models for saccharose-based carbons
Pikunic, J., Gubbins, K. E., Pellenq, R. J. M., Cohaut, N., Rannou, I., Gueth, J. M., … Rouzaud, J. N. (2002, August 15). 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).
2002 journal article
Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations
JOURNAL OF CHEMICAL PHYSICS, 116(3), 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 15). 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 journal article
Computer simulation of isothermal mass transport in graphite slit pores
MOLECULAR SIMULATION, 27(5-6), 405–439.
2001 journal article
Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 3(7), 1179–1184.
2001 journal article
Effect of confinement on chemical reaction equilibria: The reactions 2NO <->(NO)(2) and N-2+3H(2)<-> 2NH(3) in carbon micropores
JOURNAL OF CHEMICAL PHYSICS, 114(4), 1851–1859.
2001 journal article
Effect of confinement on melting in slit-shaped pores: Experimental and simulation study of aniline in activated carbon fibers
MOLECULAR SIMULATION, 27(5-6), 323–337.
2001 journal article
Freezing behavior in porous glasses and MCM-41
Colloids and Surfaces. A, Physicochemical and Engineering Aspects, 187(2001 Aug. 31), 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 journal article
Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores
MOLECULAR PHYSICS, 99(24), 1991–2001.
2001 journal article
Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation
JOURNAL OF CHEMICAL PHYSICS, 114(2), 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 31). COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 531–538.
2001 review
Molecular-based equations of state for associating fluids: A review of SAFT and related approaches
[Review of ]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 40(10), 2193–2211.
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 journal article
Synthesis and characterization of templated mesoporous materials using molecular simulation
MOLECULAR SIMULATION, 27(5-6), 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 31). 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 journal article
Adsorption of water vapor-methane mixtures on activated carbons
LANGMUIR, 16(12), 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 journal article
Characterization of porous materials using density functional theory and molecular simulation
Characterization of Porous Solids V, 128(2000), 41–50.
2000 article
Combined diffusive and viscous transport of methane in a carbon slit pore
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 journal article
Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram
JOURNAL OF CHEMICAL PHYSICS, 112(24), 11048–11057.
2000 journal article
Experimental and simulation studies of melting and freezing in porous glasses
Characterization of Porous Solids V, 128(2000), 141–150.
2000 journal article
Modeling structural morphology of microporous carbons by reverse Monte Carlo
LANGMUIR, 16(13), 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 journal article
Molecular simulation study of water-methanol mixtures in activated carbon pores
JOURNAL OF CHEMICAL PHYSICS, 113(16), 6933–6942.
2000 journal article
Molecular simulation study on freezing in nano-pores
Characterization of Porous Solids V, 128(2000), 31–40.
2000 journal article
Phase separation in confined systems
Reports on Progress in Physics, 63(4), 727–727.