Works (544)

2020 journal article

Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces

LANGMUIR, 36(7), 1822–1838.

By: K. Shi, E. Santiso & K. Gubbins

Sources: Web Of Science, ORCID
Added: March 23, 2020

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 22, pp. 9826–9830.

By: Y. Long, J. Palmer, B. Coasne, K. Shi, M. Sliwinska-Bartkowiak & K. Gubbins

Sources: Web Of Science, ORCID
Added: June 1, 2020

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.

By: K. Shi, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: February 5, 2020

2019 journal article

Structure of ice confined in carbon and silica nanopores

BULLETIN OF MATERIALS SCIENCE, 42(4).

By: M. Jazdzewska, M. Sliwinska-Bartkowiak, K. Domin, D. Chudoba, A. Beskrovnyi, D. Neov, K. Gubbins

Sources: Web Of Science, ORCID
Added: June 24, 2019

2018 journal article

High-density equation of state for a two-dimensional Lennard-Jones solid

The Journal of Chemical Physics, 148(17), 174505.

By: K. Shi, K. Gu, Y. Shen, D. Srivastava, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: March 26, 2019

2018 journal article

Surface-driven high-pressure processing

Engineering, 4(3), 311–320.

By: K. Gubbins, K. Gu, L. Huang, Y. Long, J. Mansell, E. Santiso, K. Shi, M. Sliwinska-Bartkowiak, D. Srivastava

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2018 journal article

The pressure in interfaces having cylindrical geometry

The Journal of Chemical Physics, 149(8), 084109.

By: C. Addington, Y. Long & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: October 16, 2018

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.

By: R. An, L. Huang, K. Mineart, Y. Dong, R. Spontak & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2017 journal article

Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins

Langmuir, 33(42), 11417–11428.

By: D. Srivastava, E. Santiso, K. Gubbins & F. Barroso da Silva

Source: Crossref
Added: February 5, 2020

2017 journal article

Computationally Mapping pKa Shifts due to the Presence of a Polyelectrolyte Chain around Milk Proteins

Langmuir, 33, 11417–11428.

By: D. Srivastava, E. Santiso, K. Gubbins & F. Silva

Source: NC State University Libraries
Added: April 13, 2019

2017 journal article

Computer simulation of conductive linear sulfur chains confined in carbon nanotubes

Molecular Simulation, 43(7), 519–525.

By: C. Addington, J. Mansell & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

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.

By: M. Sliwinska-Bartkowiak, M. Jazdzewska, K. Domin & K. Gubbins

Event: Symmetry and Structural Properties of Condensed Matter

Sources: Crossref, ORCID
Added: April 24, 2019

2017 journal article

Molecular modeling and adsorption properties of ordered silica-templated CMK mesoporous carbons

Langmuir, 33(9), 2109–2121.

By: S. Jain, R. Pellenq, K. Gubbins & X. Peng

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2017 journal article

Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions

Langmuir, 33(42), 11231–11245.

By: D. Srivastava, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2017 journal article

The Nitric Oxide Dimer Reaction in Carbon Nanopores

The Journal of Physical Chemistry B, 122(13), 3604–3614.

By: D. Srivastava, C. Turner, E. Santiso & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2016 journal article

Effect of confinement in nano-porous materials on the solubility of a supercritical gas

Molecular Physics, 114(22), 3294–3306.

By: Y. Hu, L. Huang, S. Zhao, H. Liu & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2016 journal article

Liquid–Solid Nanofriction and Interfacial Wetting

Langmuir, 32(3), 743–750.

By: R. An, L. Huang, Y. Long, B. Kalanyan, X. Lu & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

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).

By: S. Cattes, K. Gubbins & M. Schoen

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective

Fluid Phase Equilibria, 416, 3–17.

By: K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2016 journal article

Structure of Ice in Confinement: Water in Mesoporous Carbons

Journal of Chemical & Engineering Data, 61(12), 4252–4260.

By: K. Domin, K. Chan, H. Yung, K. Gubbins, M. Jarek, A. Sterczynska, M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2015 journal article

Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation

Zeitschrift Für Physikalische Chemie, 229(7-8), 1211–1223.

By: L. Huang & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2015 journal article

Melting of eutectic mixtures in silica and carbon nanopores

Journal of Chemical and Engineering Data, 60(11), 3093–3100.

By: M. Sliwinska-Bartkowiak, M. Jazdzewska, M. Trafas, M. Kaczmarek-Klinowska & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Influence of microroughness on the wetting properties of nano-porous silica matrices

Molecular Physics, 112(17), 2365–2371.

By: M. Sliwinska-Bartkowiak, A. Sterczynska, Y. Long & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Pressure effects in confined nanophases

Molecular Simulation, 40(7-9), 721–730.

By: B. Coasne, Y. Long & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2014 journal article

Thermodynamics of confined nano-phases

The Journal of Chemical Thermodynamics, 74, 169–183.

By: K. Gubbins, Y. Long & M. Śliwinska-Bartkowiak

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2014 journal article

Water on titanium dioxide surface: A revisiting by reactive molecular dynamics simulations

Langmuir, 30(49), 14832–14840.

By: L. Huang, K. Gubbins, L. Li & X. Lu

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 journal article

Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal

The Journal of Chemical Physics, 139(19), 194707.

By: L. Huang, M. Seredych, T. Bandosz, A. van Duin, X. Lu & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2013 journal article

Dynamics of nanoconfined water under pressure

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, 88(2).

By: S. Diallo, M. Jazdzewska, J. Palmer, E. Mamontov, K. Gubbins & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: Y. Long, M. Śliwińska-Bartkowiak, H. Drozdowski, M. Kempiński, K. Phillips, J. Palmer, K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

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.

By: Y. Long, J. Palmer, B. Coasne, M. Sliwinska-Bartkowiak, G. Jackson, E. Muller, K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

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).

By: L. Huang, T. Bandosz, K. Joshi, A. Duin & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2013 article

The theory of non-electrolyte solutions: an historical review

Molecular Physics, Vol. 111, pp. 3666–3697.

By: K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Journal of Chemical Physics, 136(6).

By: M. Miao, Y. Liu, Q. Wang, T. Wu, L. Huang, K. Gubbins, M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Analysis of the solvation structure of rubidium bromide under nanoconfinement

Molecular Simulation, 38(14-15), 1209–1220.

By: K. Phillips, J. Palmer & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Atomistic models for disordered nanoporous carbons using reactive force fields

Microporous and Mesoporous Materials, 154, 24–37.

By: J. Palmer & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Imprinting substrate structures onto a nematic liquid crystal

Journal of Chemical Physics, 137(14).

By: M. Greschek, K. Gubbins & M. Schoen

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke

Molecular Simulation, 38(14-15), 1169–1170.

By: K. Gubbins & M. Meunier

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: M. Wei, L. Zhang, L. Lu, Y. Zhu, K. Gubbins & X. Lu

Sources: Crossref, ORCID
Added: March 26, 2019

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.

By: L. Huang, K. Joshi, A. Duin, T. Bandosz & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2012 journal article

Self-assembly of model amphiphilic Janus particles

Journal of Chemical Physics, 136(17).

By: G. Rosenthal, K. Gubbins & S. Klapp

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2012 journal article

Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres

Physical Chemistry Chemical Physics, 14(19), 7145.

By: M. Śliwińska-Bartkowiak, H. Drozdowski, M. Kempiński, M. Jażdżewska, Y. Long, J. Palmer, K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2012 journal article

Under pressure: Quasi-high pressure effects in nanopores

Microporous and Mesoporous Materials, 154, 19–23.

By: Y. Long, J. Palmer, B. Coasne, M. Sliwinska-Bartkowiak & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Adsorption and diffusion of argon in disordered nanoporous carbons

Adsorption, 17(1), 189–199.

By: J. Palmer, J. Moore, J. Brennan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons

Physical Chemistry Chemical Physics, 13(9), 3748–3757.

By: B. Coasne, C. Alba-Simionesco, F. Audonnet, G. Dosseh & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: J. Palmer, J. Moore, T. Roussel, J. Brennan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: B. Ratajczak, M. Śliwinska-Bartkowiak, T. Kozioł, B. Coasne & K. Gubbins

Source: NC State University Libraries
Added: April 17, 2019

2011 journal article

Novel ice structures in carbon nanopores: pressure enhancement effect of confinement

Physical Chemistry Chemical Physics, 13(19), 9008–9013.

By: M. Jazdzewska, M. Sliwinska-Bartkowiak, A. Beskrovnyy, S. Vasilovskiy, S. Ting, K. Chan, L. Huang, K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Pressure enhancement in carbon nanopores: A major confinement effect

Physical Chemistry Chemical Physics, 13(38), 17163–17170.

By: Y. Long, J. Palmer, B. Coasne, M. Sliwinska-Bartkowiak & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: J. Palmer, J. Moore, J. Brennan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

The role of molecular modeling in confined systems: Impact and prospects

Physical Chemistry Chemical Physics, 13(1), 58–85.

By: K. Gubbins, Y. Liu, J. Moore & J. Palmer

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 monograph

Theory of Molecular FluidsVolume 2: Applications

By: C. Gray, K. Gubbins & C. Joslin

Sources: Crossref, ORCID
Added: March 29, 2019

2011 journal article

Toward understanding reactive adsorption of ammonia on Cu-MOF/Graphite oxide nanocomposites

Langmuir, 27(21), 13043–13051.

By: C. Petit, L. Huang, J. Jagiello, J. Kenvin, K. Gubbins & T. Bandosz

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 conference paper

Adsorption and diffusion of argon confined in ordered and disordered microporous carbons

Applied Surface Science, 256(17), 5131–5136.

By: J. Moore, J. Palmer, Y. Liu, T. Roussel, J. Brennan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Dissociation of water over Ti-decorated C60

The Journal of Chemical Physics, 133(8), 084510.

By: Y. Liu, L. Huang, K. Gubbins & M. Nardelli

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2010 journal article

Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles

Physical Chemistry Chemical Physics, 12(25), 6632–6640.

By: Y. Liu, J. Moore, T. Roussel & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation

Journal of Chemical Physics, 133(8).

By: B. Coasne, J. Czwartos, M. Sliwinska-Bartkowiak & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Melting behavior of bromobenzene within carbon nanotubes

Journal of Chemical and Engineering Data, 55(10), 4183–4189.

By: M. Sliwinska-Bartkowiak, M. Jazdzewska, K. Gubbins & L. Huang

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics

Carbon, 48(4), 1116–1123.

By: J. Palmer, A. Llobet, S. Yeon, J. Fischer, Y. Shi, Y. Gogotsi, K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Molecular modeling of matter: Impact and prospects in engineering

Industrial & Engineering Chemistry Research, 49(7), 3026–3046.

By: K. Gubbins & J. Moore

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Ti-decorated C-60 as catalyst for hydrogen generation and storage

Applied Physics Letters, 96(6).

By: L. Huang, Y. Liu, K. Gubbins & M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2010 journal article

Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes

Journal of Chemical Physics, 133(9).

By: Q. Chen, J. Moore, Y. Liu, T. Roussel, Q. Wang, T. Wu, K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 chapter

Ab initio simulations of chemical reactions in nanostructured carbon materials

In Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Adsorption and structure of benzene on silica surfaces and in nanopores

Langmuir, 25(18), 10648–10659.

By: B. Coasne, C. Alba-Simionesco, F. Audonnet, G. Dosseh & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 journal article

Detailed structural models for activated carbons from molecular simulation

Carbon, 47(12), 2904–2913.

By: J. Palmer, J. Brennan, M. Hurley, A. Balboa & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 journal article

Effect of pressure on the freezing of pure fluids and mixtures confined in nanopores

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 113(42), 13874–13881.

By: B. Coasne, J. Czwartos, M. Sliwinska-Bartkowiak & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 journal article

Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes

Journal of Chemical Physics, 131(1).

By: Q. Chen, Q. Wang, Y. Liu, T. Wu, Y. Kang, J. Moore, K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: J. Palmer, S. Jain, K. Gubbins, N. Cohaut, J. Fischer, R. Dash, Y. Gogotsi

Ed(s): S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos & N. Seaton

Event: 8th International Conference on Characterization of Porous Solids

Source: NC State University Libraries
Added: June 15, 2019

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).

By: T. Roussel, C. Bichara, K. Gubbins & R. Pellenq

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 journal article

Melting of mixtures in silica nanopores

Pure and Applied Chemistry, 81(10), 1953–1959.

By: J. Czwartos, M. Sliwinska-Bartkowiak, B. Coasne & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 journal article

Modeling micelle-templated mesoporous material SBA-15: atomistic model and Gas adsorption studies

Langmuir, 25(10), 5802–5813.

By: S. Bhattacharya, B. Coasne, F. Hung & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 journal article

Molecular design of photoactive acenes for organic photovoltaics

Journal of Chemical Physics, 130(19).

By: L. Huang, D. Rocca, S. Baroni, K. Gubbins & M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: J. Moore & K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

2009 journal article

Surface Nanostructure, Diffusion and Catalysis: The Role of Confinement and Surface Chemistry

Abstracts of Papers of the American Chemical Society, 237.

By: K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

2008 journal article

A Remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons

Journal of Chemical Physics, 128(3).

By: E. Santiso, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation

Journal of Chemical Physics, 128(21).

By: L. Huang, E. Santiso, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes

Physical Review. B, Condensed Matter and Materials Physics, 77(12).

By: Y. Liu, J. Shen, K. Gubbins, J. Moore, T. Wu & Q. Wang

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Isomerization kinetics of small hydrocarbons in confinement

Adsorption, 14(2-3), 181–188.

By: E. Santiso, M. Nardelli & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses

Physical Chemistry Chemical Physics, 10(32), 4909–4919.

By: M. Sliwinska-Bartkowiak, M. Jazdzewska, L. Huang & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 chapter

Models of Porous Carbons

In Adsorption by Carbons (pp. 103–132).

By: H. Bock, K. Gubbins & J. Pikunic

Sources: Crossref, ORCID
Added: March 29, 2019

2008 chapter

Molecular Modeling of Adsorption from the Gas Phase

In Handbook of Porous Solids (pp. 182–236).

By: J. Pikunic, C. Lastoskie & K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2008 journal article

Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes

Physical Chemistry Chemical Physics, 10(14), 1896–1906.

By: Q. Shao, L. Huang, J. Zhou, L. Lu, L. Zhang, X. Lu, S. Jiang, K. Gubbins, W. Shen

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: M. Lisal, P. Cosoli, W. Smith, S. Jain & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2008 journal article

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review

Molecular Simulation, 34(2), 119–146.

By: C. Turner, J. Brennan, M. Lisal, W. Smith, J. Johnson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: E. Santiso, L. Huang, M. Kostov, A. George, K. Gubbins & M. Nardelli

Ed(s): V. Basiuk & P. Ugliengo

Source: NC State University Libraries
Added: April 13, 2019

2007 journal article

Adsorption and dynamics of argon in porous carbons

European Physical Journal. Special Topics, 141, 121–125.

By: B. Coasne, S. Jain & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study

Journal of Non-Crystalline Solids, 353(47-51), 4565–4569.

By: B. Ratajczak, M. Sliwinska-Bartkowiak, B. Coasne & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Anisotropic self-diffusion in nanofluidic structures

Journal of Physical Chemistry. C, 111(43), 15493–15504.

By: H. Bock, K. Gubbins & M. Schoen

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment

Adsorption, 13(5-6), 425–437.

By: F. Hung, S. Bhattacharya, B. Coasne, M. Thommes & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Coarse graining of nonbonded degrees of freedom

Physical Review Letters, 98(26).

By: H. Bock, K. Gubbins & S. Klapp

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design

ChemInform, 38(34).

By: E. Santiso, M. Kostov, A. George, M. Nardelli & K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2007 journal article

Confinement effects on chemical reactions - Toward an integrated rational catalyst design

Applied Surface Science, 253(13), 5570–5579.

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 chapter

Confinement effects on freezing of binary mixtures

In Studies in Surface Science and Catalysis (Vol. 160, pp. 667–674).

By: B. Coasne, J. Czwartos, K. Gubbins, F. Hung & M. Sliwinska-Bartkowiak

Sources: Crossref, ORCID, NC State University Libraries
Added: August 6, 2018

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.

By: O. Dietsch, A. Eltekov, H. Bock, K. Gubbins & G. Findenegg

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Freezing of argon in ordered and disordered porous carbon

Physical Review. B, Condensed Matter and Materials Physics, 76(8).

By: B. Coasne, S. Jain, L. Naamar & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: Q. Shao, L. Huang, J. Zhou, L. Lu, L. Zhang, X. Lu, S. Jiang, K. Gubbins ...

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas

Adsorption, 13(5-6), 485–490.

By: B. Coasne, C. Alba-Simionesco, F. Audonnet, G. Dosseh & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2007 journal article

Ring connectivity: Measuring network connectivity in network covalent solids

Langmuir, 23(3), 1123–1130.

By: S. Jain & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: S. Jain, R. Pellenq & K. Gubbins

Event: Selected Reports at the 4th Pacific Basin Conference on Adsorption Science and Technology

Sources: Crossref, ORCID
Added: April 24, 2019

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.

By: F. Hung, B. Coasne, K. Gubbins, F. Siperstein, M. Thommes & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Adsorption and structure of argon in activated porous carbons

Molecular Simulation, 32(7), 557–566.

By: B. Coasne, K. Gubbins, F. Hung & S. Jain

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Adsorption of sample gases in MCM-41 materials: The role of surface roughness

Langmuir, 22(1), 194–202.

By: B. Coasne, F. Hung, R. Pellenq, F. Siperstein & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons

Molecular Physics, 104(22-24), 3491–3499.

By: B. Coasne, S. Jain & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde

Journal of Chemical Physics, 125(8).

By: E. Santiso, A. George, K. Gubbins & M. Nardelli

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Effects of confinement on freezing and melting

Journal of Physics. Condensed Matter, 18(6), R15–68.

By: C. Alba-Simionesco, B. Coasne, G. Dosseh, G. Dudziak, K. Gubbins, R. Radhakrishnan, M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Fast method for computing pore size distributions of model materials

Langmuir, 22(18), 7726–7731.

By: S. Bhattacharya & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Freezing of fluids confined in a disordered nanoporous structure

Physical Review Letters, 97(10).

By: B. Coasne, S. Jain & K. Gubbins

Source: NC State University Libraries
Added: August 6, 2018

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.

By: T. Ohba, Y. Inaguma, A. Kondo, H. Kanoh, H. Noguchi, K. Gubbins, H. Kajiro, K. Kaneko

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: T. Nguyen, S. Bhatia, S. Jain & K. Gubbins

Event: 2006 International Conference on Nanoscience and Nanotechnology

Sources: Crossref, ORCID
Added: April 24, 2019

2006 chapter

Melting/Freezing in Narrow Pores; Dielectric and EPR Studies

In Nonlinear Dielectric Phenomena in Complex Liquids (pp. 357–366).

By: M. Śliwńska-Bartkowiak, G. Dudziak, M. Kempińki, W. Kempińki, R. Radhakrishnan, F. Hung, K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2006 journal article

Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials

Journal of Chemical Physics, 124(7).

By: J. Silbermann, S. Klapp, M. Schoen, N. Chennamsetty, H. Bock & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: S. Bhattacharya, B. Coasne, F. Hung & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Molecular modeling and adsorption properties of porous carbons

Carbon, 44(12), 2445–2451.

By: S. Jain, K. Gubbins, R. Pellenq & J. Pikunic

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method

Langmuir, 22(24), 9942–9948.

By: S. Jain, R. Pellenq, J. Pikunic & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Simulated water adsorption in chemically heterogeneous carbon nanotubes

Journal of Chemical Physics, 124(7).

By: A. Striolo, A. Chialvo, P. Cummings & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: S. Jain, J. Fuhr, R. Pellenq, J. Pikunic, C. Bichara & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: T. Nguyen, S. Bhatia, S. Jain & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Adsorption and catalysis: The effect of confinement on chemical reactions

Applied Surface Science, 252(3), 766–777.

By: E. Santiso, A. George, C. Turner, M. Kostov, K. Gubbins, M. Buongiorno-Nardelli, M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

An experimental study of melting of CCl4 in carbon nanotubes

Physical Chemistry Chemical Physics, 7(22), 3884–3887.

By: M. Jazdzewska, F. Hung, K. Gubbins & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment

Langmuir, 21(10), 4431–4440.

By: J. Pikunic, P. Llewellyn, R. Pellenq & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Coarse-grained potentials from Widom's particle insertion method

Molecular Physics, 103(21-23), 3185–3193.

By: N. Chennamsetty, H. Bock & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide

Journal of Chemical Physics, 122(9).

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Dissociation of water on defective carbon substrates

Physical Review Letters, 95(13).

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Domain theory for capillary condensation hysteresis

Physical Review. B, Condensed Matter and Materials Physics, 72(2).

By: B. Coasne, K. Gubbins & R. Pellenq

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Effect of Confinement on Chemical Reactions

Adsorption, 11(S1), 349–354.

By: E. Santiso, A. George, M. Sliwinska-bartkowiak, M. Nardelli & K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2005 journal article

Effect of Confinement on Freezing of CCl4 in Cylindrical Pores

Adsorption, 11(S1), 391–396.

By: M. Sliwinska-Bartkowiak, F. Hung, E. Santiso, B. Coasne, G. Dudziak, F. Siperstein, K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2005 journal article

Effect of temperature on the adsorption of water in porous carbons

Langmuir, 21(21), 9457–9467.

By: A. Striolo, K. Gubbins, M. Gruszkiewicz, D. Cole, J. Simonson & A. Chialvo

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation

Adsorption, 11(Suppl.1), 355–360.

By: S. Jain, J. Pikunic, R. Pellenq & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation

Molecular Physics, 103(21-23), 3103–3113.

By: J. Czwartos, B. Coasne, K. Gubbins, F. Hung & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Freezing of mixtures confined in a slit nanopore

Adsorption, 11(Suppl. 1), 301–306.

By: B. Coasne, J. Czwartos, K. Gubbins, F. Hung & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Freezing/melting of Lennard-Jones fluids in carbon nanotubes

Applied Physics Letters, 86(10).

By: F. Hung, K. Gubbins, R. Radhakrishnan, K. Szostak, F. Beguin, G. Dudziak, M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Modeling triblock surfactant-templated mesostructured cellular foams

Journal of Chemical Physics, 123(13), 134907.

By: S. Bhattacharya & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Molecular modeling of freezing of simple fluids confined within carbon nanotubes

Journal of Chemical Physics, 122(14).

By: F. Hung, B. Coasne, E. Santiso, K. Gubbins, F. Siperstein & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Molecular simulation of gas adsorption in realistic models of silica nanopores

Annales De Chimie, Science Des Materiaux, 30(4), 375–383.

By: B. Coasne, F. Hung, F. Siperstein & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Molecular-Based Equations of State at the Graduate Level

Chemical Engineering Education, 39, 250–257.

By: C. Colina, C. Olivera-Fuentes & K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

2005 journal article

Pacific Rim Conference on Nanoscience

Molecular Simulation, 31, 385–388.

By: N. Quirke, G. Parkinson, D. Evans & K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

2005 journal article

Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores

Adsorption, 11(Suppl. 1), 397–401.

By: A. Striolo, P. Naicker, A. Chialvo, P. Cummings & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Solid/solid phase transitions in confined thin films: A zero temperature approach

Journal of Chemical Physics, 122(9).

By: H. Bock, K. Gubbins & K. Ayappa

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores

Adsorption, 11(Suppl. 1), 289–294.

By: B. Coasne, K. Gubbins & R. Pellenq

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores

Adsorption, 11(Suppl.1), 337–341.

By: A. Striolo, K. Gubbins, A. Chialvo & P. Cummings

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 109(7), 2899–2910.

By: C. Colina & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation

Journal of Chemical Physics, 122(23).

By: A. Striolo, A. Chialvo, K. Gubbins & P. Cummings

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: B. Coasne, K. Gubbins & R. Pellenq

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

A Graduate Course on Multi-Scale Modeling of Soft Matter

Chemical Engineering Education, 38(Fall), 242–249.

By: F. Hung, S. Franzen & K. Gubbins

Source: NC State University Libraries
Added: April 17, 2019

2004 journal article

Anomalous temperature dependence of surfactant self-assembly from aqueous solution

Physical Review Letters, 92(13).

By: H. Bock & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Freezing and melting of binary mixtures confined in a nanopore

Molecular Physics, 102(19-20), 2149–2163.

By: B. Coasne, J. Czwartos, K. Gubbins, F. Hung & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Freezing/melting behaviour within carbon nanotubes

Molecular Physics, 102(2), 223–234.

By: F. Hung, G. Dudziak, M. Sliwinska-Bartkowiak & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: L. Scanu, K. Gubbins & C. Hall

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Multi-scale molecular modeling of chemical reactivity

Molecular Simulation, 30(12-Nov), 699–748.

By: E. Santiso & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Phase Transitions and Chemical Reactions at the Nanoscale: Effects of Confinement

Abstracts of Papers of the American Chemical Society, 227.

By: B. Coasne, K. Gubbins, F. Hung, E. Santiso & M. Śliwinska-Bartkowiak

Source: NC State University Libraries
Added: April 13, 2019

2004 journal article

Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes

Fluid Phase Equilibria, 222(2004), 77–85.

By: C. Colina, A. Galindo, F. Blas & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 70(6).

By: J. Brennan, M. Lisal, K. Gubbins & B. Rice

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Simulated water adsorption isotherms in carbon nanopores

Molecular Physics, 102(3), 243–251.

By: A. Striolo, K. Gubbins, A. Chialvo & P. Cummings

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Special issue: Multi-scale molecular modeling

Molecular Simulation, 30(12-Nov), 697.

By: K. Gubbins & R. Pellenq

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Structure and Dynamics of Fluids in Confined Geometries

Abstracts of Papers of the American Chemical Society, 227.

By: D. Cole, J. Simonson, M. Guszkiewicz, P. Cummings & K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

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.

By: H. Bock & K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

2004 journal article

The depletion attraction between pairs of colloid particles in polymer solution

Molecular Simulation, 30(7), 437–449.

By: A. Striolo, C. Colina, K. Gubbins, N. Elvassore & L. Lue

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Thermodynamics of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends in the presence of high-pressure CO2

Macromolecules, 37(7), 2588–2595.

By: T. Walker, C. Colina, K. Gubbins & R. Spontak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 journal article

Tribute - Jack Gordon Powles - A celebration of his 80th birthday

Molecular Physics, 102(19-20), 1985-.

By: S. Murad & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Choosing and Evaluating Equations of State for Thermophysical Properties

Chemical Engineering Education, 37, 236–240.

By: C. Colina & K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

2003 journal article

Comparison between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials

MRS Proceedings, 790.

By: B. Coasne, J. Pikunic, R. Pellenq & K. Gubbins

Sources: Crossref, ORCID
Added: April 24, 2019

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.

By: C. Turner & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 conference paper

FREEZING/MELTING IN POROUS CARBONS

Adsorption Science and Technology. Presented at the Proceedings of the Third Pacific Basin Conference.

By: F. Hung, K. Gubbins, R. Radhakrishnan, F. Beguin & M. Sliwinska Bartkowiak

Event: Proceedings of the Third Pacific Basin Conference

Sources: Crossref, ORCID
Added: April 24, 2019

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.

By: M. Lisal, C. Hall, K. Gubbins & A. Panagiotopoulos

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Molecular Modeling of Nano-Porous Materials and Confined Fluids

Abstracts of Papers of the American Chemical Society, 226.

By: K. Gubbins, R. Pellenq & J. Pikunic

Source: NC State University Libraries
Added: April 13, 2019

2003 journal article

Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons

European Physical Journal. E, Soft Matter, 12(1), 35–40.

By: J. Pikunic & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Molecular models of porous carbons

CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.

By: T. Bandosz, M. Biggs, K. Gubbins, Y. Hattori, T. Iiyama, K. Kaneko, J. Pikunic, K. Thomson

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems

Langmuir, 19(6), 2049–2057.

By: F. Siperstein & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Pore size distribution of porous glasses: A test of the independent pore model

Langmuir, 19(20), 8592–8604.

By: S. Figueroa-Gerstenmaier, J. Avalos, L. Gelb, K. Gubbins & L. Vega

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Structural Modeling of porous carbons: Constrained reverse Monte Carlo method

Langmuir, 19(20), 8565–8582.

By: J. Pikunic, C. Clinard, N. Cohaut, K. Gubbins, J. Guet, R. Pellenq, I. Rannou, J. Rouzaud

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Thermal properties of supercritical carbon dioxide by Monte Carlo simulations

Molecular Simulation, 29(6-7), 405–412.

By: C. Colina, C. Olivera-Fuentes, E. Siperstein, M. Lisal & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2003 journal article

Water adsorption in carbon-slit nanopores

Langmuir, 19(20), 8583–8591.

By: A. Striolo, A. Chialvo, P. Cummings & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Accurate CO2 Joule-Thomson inversion curve by molecular simulations

Fluid Phase Equilibria, 202(2), 253–262.

By: C. Colina, M. Lisal, F. Siperstein & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Adsorption of water in activated carbons: Effects of pore blocking and connectivity

Langmuir, 18(14), 5438–5447.

By: J. Brennan, K. Thomson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 chapter

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 (p. 489). International Adsorption Society (IK International Pub.).

By: C. Turner & K. Gubbins

Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa

Source: NC State University Libraries
Added: June 15, 2019

2002 journal article

Effect of confinement by porous materials on chemical reaction kinetics

Journal of Chemical Physics, 116(5), 2138–2148.

By: C. Turner, J. Brennan, J. Johnson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Existence of a Hexatic Phase in Confined Systems

Physical Review Letters, 89(7), 076101–076101.

By: R. Radhakrishnan, K. Gubbins & M. Śliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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).

By: M. Sliwinska-Bartkowiak, G. Dudziak, R. Radhakrishnan & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2002 journal article

Global phase diagrams for freezing in porous media

Journal of Chemical Physics, 116(3), 1147–1155.

By: R. Radhakrishnan, K. Gubbins & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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).

By: F. Siperstein & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2002 journal article

Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations

Fluid Phase Equilibria, 194(2002 Mar 30), 233–247.

By: M. Lisal, C. Hall, K. Gubbins & A. Panagiotopoulos

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Nitrogen adsorption in carbon aerogels: A molecular simulation study

Langmuir, 18(6), 2141–2151.

By: S. Gavalda, K. Gubbins, Y. Hanzawa, K. Kaneko & K. Thomson

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT

Fluid Phase Equilibria, 194(2002 Mar 30), 553–565.

By: C. Colina, C. Hall & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: C. Colina, L. Turrens, K. Gubbins, C. Olivera-Fuentes & L. Vega

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Realistic molecular models for saccharose-based carbons

Applied Surface Science, 196(1-4), 98–104.

By: J. Pikunic, K. Gubbins, R. Pellenq, N. Cohaut, I. Rannou, J. Gueth, C. Clinard, J. Rouzaud

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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).

By: J. Pikunic, C. Clinard, N. Cohaut, K. Gubbins, J. Guet, R. Pellenq, I. Rannou, J. Rouzaud

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2002 journal article

Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations

Journal of Chemical Physics, 116(3), 1171–1184.

By: M. Lisal, C. Hall, K. Gubbins & A. Panagiotopoulos

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores

Applied Surface Science, 196(1-4), 366–374.

By: C. Turner, J. Brennan, J. Pikunic & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 chapter

Characterization of porous materials using molecular theory and simulation

In Advances in Chemical Engineering Volume 28 (pp. 203–250).

By: C. Lastoskie & K. Gubbins

Sources: Crossref, ORCID
Added: April 17, 2019

2001 journal article

Computer simulation of isothermal mass transport in graphite slit pores

Molecular Simulation, 27(5-6), 405–439.

By: K. Travis & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: M. Sliwinska-Bartkowiak, G. Dudziak, R. Sikorski, R. Gras, K. Gubbins & R. Radhakrishnan

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: C. Turner, J. Johnson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: M. Sliwinska-Bartkowiak, R. Radhakrishnan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: M. Sliwinska-Bartkowiak, G. Dudziak, R. Gras, R. Sikorski, R. Radhakrishnan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 journal article

Freezing behavior in porous materials: Theory and experiments

Polish Journal of Chemistry, 75(4), 547–555.

By: M. Sliwinska-Bartkowiak, G. Dudziak, R. Sikorski, R. Gras, K. Gubbins, R. Radhakrishnan, K. Kaneko

Source: NC State University Libraries
Added: August 6, 2018

2001 chapter

Improved Molecular Models for Porous Carbons

In Studies in Surface Science and Catalysis (Vol. 132, pp. 647–652).

By: J. Pikunic, R. Pellenq, K. Thomson, J. Rouzaud, P. Levitz & K. Gubbins

Sources: Crossref, ORCID
Added: April 13, 2019

2001 journal article

Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores

Molecular Physics, 99(24), 1991–2001.

By: C. Turner, J. Pikunic & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: M. Sliwinska-Bartkowiak, G. Dudziak, R. Sikorski, R. Gras, R. Radhakrishnan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 journal article

Molecular modeling of carbon aerogels

Colloids and Surfaces. A, Physicochemical and Engineering Aspects, 187(2001 Aug. 31), 531–538.

By: S. Gavalda, K. Kaneko, K. Thomson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 journal article

Molecular-based equations of state for associating fluids: A review of SAFT and related approaches

Industrial & Engineering Chemistry Research, 40(10), 2193–2211.

By: E. Muller & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 journal article

Synthesis and characterization of templated mesoporous materials using molecular simulation

Molecular Simulation, 27(5-6), 339–352.

By: F. Siperstein & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 journal article

Water in porous carbons

Colloids and Surfaces. A, Physicochemical and Engineering Aspects, 187(2001 Aug. 31), 539–568.

By: J. Brennan, T. Bandosz, K. Thomson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: K. Thomson, J. Pikunic & K. Gubbins

Event: Proceedings of the Second Pacific Basin Conference

Sources: Crossref, ORCID
Added: April 24, 2019

2000 journal article

Adsorption of water vapor-methane mixtures on activated carbons

Langmuir, 16(12), 5418–5424.

By: E. Muller, F. Hung & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: E. Müller & K. Gubbins

Ed(s): J. Sengers, R. Kayser, C. Peters & H. White

Source: NC State University Libraries
Added: June 15, 2019

2000 chapter

Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption

In Studies in Surface Science and Catalysis (Vol. 128, pp. 61–69).

By: L. Gelb & K. Gubbins

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2000 journal article

Characterization of porous materials using density functional theory and molecular simulation

Characterization of Porous Solids V, 128(2000), 41–50.

By: C. Lastoskie & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 journal article

Combined diffusive and viscous transport of methane in a carbon slit pore

Molecular Simulation, 25(3-4), 209–227.

By: K. Travis & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 conference paper

EFFECT OF CONFINEMENT ON CHEMICAL REACTION EQUILIBRIUM

Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.

By: C. Turner, J. Brennan, K. Gubbins & J. Johnson

Event: Proceedings of the Second Pacific Basin Conference

Sources: Crossref, ORCID
Added: April 24, 2019

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.

By: R. Radhakrishnan, K. Gubbins & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 journal article

Experimental and simulation studies of melting and freezing in porous glasses

Characterization of Porous Solids V, 128(2000), 141–150.

By: M. Sliwinska-Bartkowiak, J. Gras, R. Sikorski, G. Dudziak, R. Radhakrishnan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 journal article

Modeling structural morphology of microporous carbons by reverse Monte Carlo

Langmuir, 16(13), 5761–5773.

By: K. Thomson & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 journal article

Molecular Modeling of Adsorption in Amorphous Nanoporous Materials

Abstracts of Papers of the American Chemical Society, 219, U590.

By: K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

2000 journal article

Molecular Modeling of Adsorption in Controlled Pore Glasses

Abstracts of Papers of the American Chemical Society, 219, U610.

By: L. Gelb & K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

2000 journal article

Molecular simulation study of water-methanol mixtures in activated carbon pores

Journal of Chemical Physics, 113(16), 6933–6942.

By: A. Shevade, S. Jiang & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 journal article

Molecular simulation study on freezing in nano-pores

Characterization of Porous Solids V, 128(2000), 31–40.

By: M. Miyahara, H. Kanda, K. Higashitani & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 journal article

Phase separation in confined systems

Reports on Progress in Physics, 63(4), 727–727.

By: L. Gelb, K. Gubbins, R. Radhakrishnan & M. Sliwinska-Bartkowiak

Sources: Crossref, ORCID
Added: April 17, 2019

2000 journal article

Poiseuille flow of Lennard-Jones fluids in narrow slit pores

Journal of Chemical Physics, 112(4), 1984–1994.

By: K. Travis & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2000 conference paper

UNDERSTANDING FREEZING BEHAVIOR IN PORES

Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.

By: R. Radhakrishnan, K. Gubbins, M. Sliwinska Bartkowiak & K. Kaneko

Event: Proceedings of the Second Pacific Basin Conference

Sources: Crossref, ORCID
Added: April 24, 2019

1999 journal article

A molecular model for adsorption of water on activated carbon: comparison of simulation and experiment

Langmuir, 15(2), 533–544.

By: C. McCallum, T. Bandosz, S. McGrother, E. Muller & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 article

A remarkable elevation of freezing temperature of CCl4 in graphitic micropores

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 103, pp. 7061–7063.

By: K. Kaneko, A. Watanabe, T. Liyama, R. Radhakrishan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Adsorption of water-methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study

Molecular Physics, 97(10), 1139–1148.

By: A. Shevade, S. Jiang & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores

Molecular Physics, 97(8), 955–965.

By: S. McGrother & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Correlation functions of adsorbed fluids in porous glass: a computer simulation study

Molecular Physics, 96(12), 1795–1804.

By: L. Gelb & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Free energy studies of freezing in slit pores: an order- parameter approach using Monte Carlo simulation

Molecular Physics, 96(8), 1249–1267.

By: R. Radhakrishnan & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Freezing of simple fluids in microporous activated carbon fibers: comparison of simulation and experiment

Journal of Chemical Physics, 111(19), 9058–9067.

By: R. Radhakrishnan, K. Gubbins, A. Watanabe & K. Kaneko

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Molecular Modeling of Adsorption in Amorphous Nanoporous Materials

Abstracts of Papers of the American Chemical Society, 217, U663.

By: K. Gubbins & L. Gelb

Source: NC State University Libraries
Added: June 15, 2019

1999 journal article

Phase Transitions in Pores: Molecular Simulation and Experimental Results

Abstracts of Papers of the American Chemical Society, 217, U288.

By: M. Śliwinska-Bartkowiak, L. Gelb, R. Radhakishnan & K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

1999 journal article

Phase separation in confined systems

Reports on Progress in Physics, 62(12), 1573–1659.

By: L. Gelb, K. Gubbins, R. Radhakrishnan & M. Sliwinska-Bartkowiak

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Phase transitions in pores: experimental and simulation studies of melting and freezing

Langmuir, 15(18), 6060–6069.

By: M. Sliwinska-Bartkowiak, J. Gras, R. Sikorski, R. Radhakrishnan, L. Gelb & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Pore size distributions in porous glasses: A computer simulation study

Langmuir, 15(2), 305–308.

By: L. Gelb & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Quasi-symmetry structure of CCl4 molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation

Langmuir, 15(18), 5870–5875.

By: T. Suzuki, T. Liyama, K. Gubbins & K. Kaneko

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine

Fluid Phase Equilibria, 160(1999 June), 175–181.

By: J. Button & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 journal article

Transport Properties of Inhomogeneous Fluid Mixtures

International Journal of Thermophysics, 20, 805–813.

By: L. Pozhar & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: April 22, 2019

1999 journal article

Transport diffusion of oxygen-nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study

Langmuir, 15(18), 6050–6059.

By: K. Travis & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

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.

By: T. Bandosz, K. Gubbins, C. McCallum, S. McGrother, E. Müller & S. Sowers

Ed(s): F. Meunier

Source: NC State University Libraries
Added: June 15, 2019

1998 journal article

Characterization of Porous Glasses by Adsorption: Models, Simulation and Data Inversion

Fundamentals of Adsorption 6, 551–556.

By: L. Gelb & K. Gubbins

Ed(s): F. Meunier

Source: NC State University Libraries
Added: June 15, 2019

1998 journal article

Characterization of Porous Glasses:  Simulation Models, Adsorption Isotherms, and the Brunauer−Emmett−Teller Analysis Method

Langmuir, 14(8), 2097–2111.

By: L. Gelb & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: L. Gelb, M. Sliwinska-Bartkowiak & K. Gubbins

Ed(s): F. Meunier

Source: NC State University Libraries
Added: June 15, 2019

1998 journal article

Modeling new adsorbents for ethylene/ethane separations by adsorption via π-complexation

Fluid Phase Equilibria, 150-151, 117–124.

By: F. Blas, L. Vega & K. Gubbins

Sources: Crossref, ORCID
Added: April 17, 2019

1998 journal article

Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces

Carbon, 36(10), 1433–1438.

By: E. Müller & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1998 journal article

Monte Carlo simulation of high-pressure phase equilibria in aqueous systems

Fluid Phase Equilibria, 150-151, 33–40.

By: J. Errington, K. Kiyohara, K. Gubbins & A. Panagiotopoulos

Sources: Crossref, ORCID
Added: April 21, 2019

1998 journal article

Phase coexistence properties of polarizable water models

Molecular Physics, 94(5), 803–808.

By: K. Kiyohara, K. Gubbins & A. Panagiotopoulos

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: K. Gubbins

Sources: Crossref, ORCID
Added: January 5, 2020

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.

By: K. Travis & K. Gubbins

Ed(s): F. Meunier

Source: NC State University Libraries
Added: June 15, 2019

1997 journal article

A Molecular Simulation Study of Pore Networking Effects

Molecular Simulation, 19(5-6), 267–283.

By: M. Maddox, N. Quirke & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: M. Maddox & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

A study of viscosity inhomogeneity in porous media

The Journal of Chemical Physics, 106(11), 4684–4695.

By: E. Akhmatskaya, B. Todd, P. Daivis, D. Evans, K. Gubbins & L. Pozhar

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: L. Gelb & K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

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).

By: C. Lastoskie, N. Quirke & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Characterization of MCM-41 Using Molecular Simulation:  Heterogeneity Effects

Langmuir, 13(6), 1737–1745.

By: M. Maddox, J. Olivier & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: M. Miyahara & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Kinetics of liquid-liquid phase separation of a binary mixture in cylindrical pores

Physical Review E, 55(2), R1290–R1293.

By: L. Gelb & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Liquid-liquid phase separation in cylindrical pores: Quench molecular dynamics and Monte Carlo simulations

Physical Review E, 56(3), 3185–3196.

By: L. Gelb & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Liquid−Liquid Phase Equilibria in Porous Materials†

Langmuir, 13(5), 1182–1188.

By: M. Sliwinska-Bartkowiak, S. Sowers & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Molecular Modeling of Selective Adsorption from Mixtures

MRS Proceedings, 497.

By: T. Bandosz, F. Blas, K. Gubbins, C. McCallum, S. McGrother, S. Sowers, L. Vega

Sources: Crossref, ORCID
Added: April 24, 2019

1997 journal article

Phase coexistence properties of polarizable Stockmayer fluids

The Journal of Chemical Physics, 106(8), 3338–3347.

By: K. Kiyohara, K. Gubbins & A. Panagiotopoulos

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Phase separations for mixtures in well-characterized porous materials: Liquid–liquid transitions

Fluid Phase Equilibria, 136(1-2), 93–109.

By: M. Sliwinska-Bartkowiak, R. Sikorski, S. Sowers, L. Gelb & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation

Langmuir, 13(9), 2545–2549.

By: T. Suzuki, K. Kaneko & K. Gubbins

Sources: Crossref, ORCID
Added: June 15, 2019

1997 journal article

Quasi-One-Dimensional Phase Transitions in Nanopores: Pore-Pore Correlation Effects

Physical Review Letters, 79(15), 2847–2850.

By: R. Radhakrishnan & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Quasihydrodynamics of nanofluid mixtures

Physical Review E, 56(5), 5367–5396.

By: L. Pozhar & K. Gubbins

Sources: Crossref, ORCID
Added: June 15, 2019

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.

By: M. Maddox, N. Quirke & K. Gubbins

Ed(s): B. McEnaney, T. Mays, J. Rouqeurol, F. Rodriguez-Reinoso, K. Sing & K. Unger

Source: NC State University Libraries
Added: June 15, 2019

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.

By: L. Gelb & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1997 journal article

Theoretical Studies on the Hydrophilicity of Aluminophosphate

Recent Research Developments in Physical Chemistry, 1, 281–287.

By: O. Kitao, M. Mikami, K. Tanabe, S. Ono & K. Gubbins

Source: NC State University Libraries
Added: April 22, 2019

1997 chapter

Theory and Simulation of Adsorption in Micropores

In Physical Adsorption: Experiment, Theory and Applications (pp. 65–103).

By: K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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).

By: L. Vega, E. Müller, L. Rull & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

1996 journal article

Adsorption of Water on Activated Carbons:  A Molecular Simulation Study

The Journal of Physical Chemistry, 100(4), 1189–1196.

By: E. Müller, L. Rull, L. Vega & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: L. Vega, E. Müller, L. Rull & K. Gubbins

Sources: Crossref, ORCID
Added: June 15, 2019

1996 journal article

Grand canonical Monte Carlo simulation for nitrogen adsorption in graphitic slit micropores: effect of interlayer distance

Carbon, 34(7), 909–912.

By: T. Suzuki, K. Kaneko, N. Setoyama, M. Maddox & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1996 book

Molecular Simulation and Industrial Applications: Methods, Applications and Prospects

London: Gordon & Breach.

Ed(s): K. Gubbins & N. Quirke

Source: NC State University Libraries
Added: April 22, 2019

1996 journal article

Molecular Simulation of Fluid Phase Equilibria and Adsorption

Revue De l'Institut Français Du Pétrole, 51(1), 59–72.

By: K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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).

By: M. Maddox & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

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.

By: K. Gubbins & N. Quirke

Source: NC State University Libraries
Added: April 22, 2019

1996 journal article

Molecular Simulations of Phase Transitions in Pores

Molecular Simulation, 17(4-6), 333–367.

By: K. Gubbins, M. Sliwinska-Bartkowiak & S. Suh

Sources: Crossref, ORCID
Added: April 21, 2019

1996 journal article

Molecular dynamics simulation of hydrogen bonding in monoethanolamine

Fluid Phase Equilibria, 116(1-2), 320–325.

By: J. Button, K. Gubbins, H. Tanaka & K. Nakanishi

Sources: Crossref, ORCID
Added: April 21, 2019

1996 journal article

Molecular simulation of binary mixture adsorption in buckytubes and MCM-41

Adsorption, 2(1), 23–32.

By: M. Maddox, S. Sowers & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: C. Rinaldi, L. Estevez, D. Nicholson, M. Maddox & K. Gubbins

Event: Fifth World Congress of Chemical Engineering at San Diego, CA

Source: NC State University Libraries
Added: June 15, 2019

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.

By: T. Kraska & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: T. Kraska & K. Gubbins

Sources: Crossref, ORCID
Added: June 15, 2019

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).

By: S. Sowers & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

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.

By: D. Nicholson & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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).

By: M. Maddox, C. Lastoskie, N. Quirke & K. Gubbins

Sources: Crossref, ORCID
Added: April 24, 2019

1996 journal article

Theoretical Studies on VPI-5. 2. Energy Decomposition Analysis of the Hydrophilicity

The Journal of Physical Chemistry, 100(30), 12424–12430.

By: O. Kitao & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: K. Kiyohara, T. Spyriouni, K. Gubbins & A. Panagiotopoulos

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Adsorption isotherms of associating chain molecules from Monte Carlo simulations

Molecular Physics, 85(1), 9–21.

By: E. Müller, L. Vega, K. Gubbins & L. Rull

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

An Equation of State for Water from a Simplified Intermolecular Potential

Industrial & Engineering Chemistry Research, 34(10), 3662–3673.

By: E. Mueller & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Chemical Potentials and Adsorption Isotherms of Polymers Confined Between Parallel Plates

Chemical Engineering Science, 50, 2505.

By: L. Vega, A. Panagiotopoulos & K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

1995 journal article

Comment on the accuracy of Wertheim’s theory of associating fluids

The Journal of Chemical Physics, 103(9), 3868–3869.

By: E. Müller, K. Gubbins, D. Tsangaris & J. de Pablo

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Conference Reports

Molecular Simulation, 15(1), 57–63.

By: P. Cummings, D. Frenkel, K. Gubbins, I. Nezbeda & W. Smith

Sources: Crossref, ORCID
Added: September 6, 2020

1995 journal article

Liquid-liquid phase transitions in pores

Molecular Physics, 84(5), 825–834.

By: W. Góźdź, K. Gubbins & A. Panagiotopoulos

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Local thermodynamics of inhomogeneous fluids at equilibrium

Physical Review E, 51(1), 261–265.

By: J. Percus, L. Pozhar & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach

Molecular Simulation, 15(3), 141–154.

By: L. Vega, E. Müller, L. Rull & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Modeling Fluid Behavior in Well-Characterized Porous Materials

Accounts of Chemical Research, 28(7), 281–288.

By: R. Cracknell, K. Gubbins, M. Maddox & D. Nicholson

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Molecular Simulation and Theory of Associating Chain Molecules

International Journal of Thermophysics, 16(3), 705–713.

By: E. Müller, L. Vega & K. Gubbins

Sources: Crossref, ORCID
Added: June 15, 2019

1995 journal article

Molecular Simulation of Fluid Adsorption in Buckytubes

Langmuir, 11(10), 3988–3996.

By: M. Maddox & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: R. Cracknell, D. Nicholson & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Molecular simulation of simple fluids and water in porous carbons

Fluid Phase Equilibria, 104, 145–158.

By: M. Maddox, D. Ulberg & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Monte Carlo Studies of Argon Adsorbed in 5A Zeolite Cavities

Bulletin of the Korean Chemical Society, 16, 725–729.

By: S. Suh, W. Kim, K. Ha, S. Kim, N. Heo & K. Gubbins

Source: NC State University Libraries
Added: April 22, 2019

1995 journal article

Optimizing Removal of Trace Components from Nitrogen/X Mixtures Using Adsorption: Theory and Simulation

Langmuir, 11(12), 4758–4764.

By: S. Sowers & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Spectroscopic and Simulation Studies of Adsorption and Removal of Hydrocarbons Using Novel Materials

Industrial & Engineering Chemistry Research, 34(12), 4170–4173.

By: C. Koh, R. Nooney, M. Maddox & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films

Molecular Physics, 86(4), 599–612.

By: S. Jiang & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1995 journal article

Water adsorption in microporous graphitic carbons

Molecular Physics, 84(6), 1139–1153.

By: D. Ulberg & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: K. Gubbins

Ed(s): S. Sandler

Source: NC State University Libraries
Added: June 15, 2019

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.

By: K. Gubbins

Ed(s): M. Velarde & C. Christov

Event: Summer Course on Recent Advances in Fluid Physics at Almeria, Spain

Source: NC State University Libraries
Added: June 15, 2019

1994 journal article

Chemical potentials and adsorption isotherms of polymers confined between parallel plates

Chemical Engineering Science, 49(17), 2921–2929.

By: L. Vega, A. Panagiotopoulos & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1994 journal article

Equation of State for Lennard-Jones Chains

The Journal of Physical Chemistry, 98(25), 6413–6419.

By: J. Johnson, E. Mueller & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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).

By: C. Koh, J. Zollweg & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

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.

By: S. Jiang, J. Zollweg & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1994 journal article

Molecular simulation of fluid adsorption in buckytubes and MCM-41

International Journal of Thermophysics, 15(6), 1115–1123.

By: M. Maddox & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1994 journal article

Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores

Molecular Simulation, 13(3), 205–219.

By: D. Ulberg & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1994 chapter

Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents

In Characterization of Porous Solids III (pp. 51–60).

By: C. Lastoskie, K. Gubbins & N. Quirke

Sources: Crossref, ORCID
Added: April 23, 2019

1994 journal article

Reactive canonical Monte Carlo

Molecular Physics, 81(3), 717–733.

By: J. Johnson, A. Panagiotopoulos & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: C. Koh, E. Müller, J. Zollweg, K. Gubbins & J. Savidge

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: K. Gubbins

Ed(s): M. Velarde & C. Christov

Event: Summer Course on Recent Advances in Fluid Physics at Almeria, Spain

Source: NC State University Libraries
Added: June 15, 2019

1994 journal article

The Oscillation of Solvation Forces in a Spherical Hard-Wall Pore

Bulletin of the Korean Chemical Society, 15(4), 274–275.

By: S. Suh, S. Kim, J. Kim & K. Gubbins

Source: NC State University Libraries
Added: April 22, 2019

1994 journal article

The Oscillations of Solvation Forces in a Spherical Hard-Wall Pore

Bulletin of the Korean Chemical Society, 15, 274–275.

By: S. Suh, S. Kim, J. Kim, B. Shin & K. Gubbins

Source: NC State University Libraries
Added: April 22, 2019

1994 chapter

The effect of pore geometry on adsorption behavior

In Characterization of Porous Solids III (pp. 41–50).

By: P. Balbuena & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

1994 journal article

Theoretical studies on VPI-5. Origin of the hydrophilicity

Chemical Physics Letters, 227(6), 545–550.

By: O. Kitao & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1994 journal article

Theory and simulation of associating fluids: Lennard-Jones chains with association sites

Molecular Physics, 83(6), 1209–1222.

By: E. Müller, L. Vega & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1994 journal article

Theory of Adsorption of Trace Components

The Journal of Physical Chemistry, 98(9), 2403–2411.

By: S. Jiang, K. Gubbins & P. Balbuena

Sources: Crossref, ORCID
Added: April 21, 2019

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).

By: S. Jiang, C. Rhykerd, P. Balbuena, L. Pozhar & K. Gubbins

Ed(s): M. Suzuki

Sources: Crossref, ORCID
Added: June 15, 2019

1993 journal article

Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite

Molecular Physics, 80(1), 103–116.

By: S. Jiang, K. Gubbins & J. Zollweg

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Applications of molecular simulation

Fluid Phase Equilibria, 83, 1–14.

By: K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Generalized compressibility equation for inhomogeneous fluids at equilibrium

Physical Review E, 48(3), 1819–1822.

By: L. Pozhar, K. Gubbins & J. Percus

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: R. Cracknell, P. Gordon & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Layering, freezing transitions, capillary condensation and diffusion of methane in slit carbon pores

Molecular Physics, 79(2), 373–391.

By: S. Jiang, C. Rhykerd & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 chapter

Molecular Simulation of Adsorption and Diffusion in Vpi-5 and other Aluminophosphates

In Studies in Surface Science and Catalysis (pp. 105–112).

By: R. Cracknell & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

1993 journal article

Molecular simulation of adsorption and diffusion in VPI 5 and other aluminophosphates

Langmuir, 9(3), 824–830.

By: R. Cracknell & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Molecular simulation of fluid phase equilibria

Pure and Applied Chemistry, 65(5), 935–940.

By: K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Pore size distribution analysis of microporous carbons: a density functional theory approach

The Journal of Physical Chemistry, 97(18), 4786–4796.

By: C. Lastoskie, K. Gubbins & N. Quirke

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Pore size heterogeneity and the carbon slit pore: a density functional theory model

Langmuir, 9(10), 2693–2702.

By: C. Lastoskie, K. Gubbins & N. Quirke

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Simulation of hard triatomic and tetratomic molecules

Molecular Physics, 80(4), 957–976.

By: E. Müller & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Solvation pressures for simple fluids in micropores

The Journal of Physical Chemistry, 97(4), 937–943.

By: P. Balbuena, D. Berry & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

The Lennard-Jones equation of state revisited

Molecular Physics, 78(3), 591–618.

By: J. Johnson, J. Zollweg & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: K. Gubbins

Event: 72nd Gas Processors Association Annual Convention

Source: NC State University Libraries
Added: June 15, 2019

1993 journal article

The liquid structure and thermodynamic properties of Lennard-Jones spheres with association sites

Molecular Physics, 80(1), 65–89.

By: J. Walsh & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 chapter

Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids

In Studies in Surface Science and Catalysis (pp. 27–34).

By: P. Balbuena, C. Lastoskie, K. Gubbins & N. Quirke

Sources: Crossref, ORCID
Added: April 23, 2019

1993 journal article

Theoretical interpretation of adsorption behavior of simple fluids in slit pores

Langmuir, 9(7), 1801–1814.

By: P. Balbuena & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation

Fluid Phase Equilibria, 83, 51–58.

By: C. Koh, H. Tanaka, J. Walsh, K. Gubbins & J. Zollweg

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Transport theory of dense, strongly inhomogeneous fluids

The Journal of Chemical Physics, 99(11), 8970–8996.

By: L. Pozhar & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1993 journal article

Triplet correlation function for hard sphere systems

Molecular Physics, 80(1), 91–101.

By: E. Müller & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

A Monte Carlo Study of Methane Adsorption in Aluminophosphates and Porous Carbons

Journal of Molecular Liquids, 54(4), 239–251.

By: R. Cracknell & K. Gubbins

Sources: NC State University Libraries, ORCID
Added: June 15, 2019

1992 journal article

Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry

Fluid Phase Equilibria, 76, 21–35.

By: P. Balbuena & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

Computer Simulation Study of Adsorption, Isosteric Heat and Phase Transitions of Methane on Graphite

MRS Proceedings, 290.

By: S. Jiang & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

1992 journal article

Dynamics of the Gay-Berne fluid

Physical Review A, 45(6), 3813–3822.

By: E. de Miguel, L. Rull & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays

MRS Proceedings, 290.

By: R. Cracknell, C. Koh, S. Thompson & K. Gubbins

Sources: Crossref, ORCID
Added: April 23, 2019

1992 journal article

Monte Carlo study of quadrupolar Kihara fluids

Molecular Physics, 75(4), 881–895.

By: C. Vega & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

Phase equilibria for associating Lennard-Jones fluids from theory and simulation

Molecular Physics, 77(6), 1033–1053.

By: J. Johnson & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

Physical theory for fluids of small associating molecules

The Journal of Physical Chemistry, 96(26), 10995–11004.

By: J. Walsh, H. Guedes & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: Z. Tan & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: H. Tanaka & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

Structure of water-methanol binary mixtures: role of the water-water interaction

Molecular Physics, 76(5), 1221–1233.

By: H. Tanaka, J. Walsh & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1992 journal article

Thermodynamics of fluids of small associating molecules

Fluid Phase Equilibria, 76, 49–69.

By: J. Walsh, C. Koh & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1991 journal article

A Molecular Simulation of A Liquid-crystal Model

Molecular Simulation, 7(5-6), 357–385.

By: M. Chalam, K. Gubbins, E. Miguel & L. Rull

Sources: Crossref, ORCID
Added: September 6, 2020

1991 journal article

Computer Modeling and Chemical Technology

Molecular Simulation, 8.

By: K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

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.

By: L. Pozhar & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: E. de Miguel, L. Rull & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1991 journal article

Liquid crystal phase diagram of the Gay-Berne fluid

Molecular Physics, 74(2), 405–424.

By: E. De Miguel, L. Rull, M. Chalam & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1991 journal article

Location of the isotropic-nematic transition in the Gay-Berne model

Molecular Physics, 72(3), 593–605.

By: E. de Miguel, L. Rull, M. Chalam, K. Gubbins & F. Van Swol

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: Z. Tan, F. van Swol, K. Gubbins & U. Marini Bettolo Marconi

Event: 3rd International Conference on Fundamentals of Adsorption

Source: NC State University Libraries
Added: June 15, 2019

1991 journal article

Models for self‐diffusion in the square well fluid

The Journal of Chemical Physics, 94(4), 3132–3140.

By: J. Dufty, K. Mo & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1991 journal article

Molecular Simulation of a Model Liquid Crystal: Bulk and Confined Fluid

Molecular Simulation, 7, 357–385.

By: M. Chalam, K. Gubbins, E. de Miguel & L. Rull

Source: NC State University Libraries
Added: June 15, 2019

1991 journal article

Properties of simple fluids in carbon micropores

Journal of the Chemical Society, Faraday Transactions, 87(13), 2011.

By: C. Rhykerd, Z. Tan, L. Pozhar & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1991 chapter

Theory of Adsorption in Micropores

In Characterization of Porous Solids II, Proceedings of the IUPAC Symposium (COPS 11) (pp. 21–30).

By: Z. Tan & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1991 chapter

Thermodynamics

In C. K. Colton (Ed.), Advances in Chemical Engineering (pp. 125–154). Academic Press.

By: K. Gubbins

Ed(s): C. Colton

Source: NC State University Libraries
Added: June 15, 2019

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.

By: J. Walsh & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1990 journal article

Adsorption in carbon micropores at supercritical temperatures

The Journal of Physical Chemistry, 94(15), 6061–6069.

By: Z. Tan & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1990 journal article

Hydrogen bonding in liquid methanol

The Journal of Chemical Physics, 93(3), 1981–1994.

By: M. Matsumoto & K. Gubbins

Sources: Crossref, ORCID, NC State University Libraries
Added: April 21, 2019

1990 journal article

Layering transitions in cylindrical pores

The Journal of Chemical Physics, 93(1), 679–685.

By: B. Peterson, G. Heffelfinger, K. Gubbins & F. van Swol

Sources: Crossref, ORCID
Added: April 21, 2019

1990 journal article

Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation

Molecular Physics, 71(6), 1223–1231.

By: E. de Miguel, L. Rull, M. Chalam & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1990 journal article

Molecular Adsorption in Micropores

Chemical Engineering Progress, 86, 42–44.

By: K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

1990 journal article

New reference equation of state for associating liquids

Industrial & Engineering Chemistry Research, 29(8), 1709–1721.

By: W. Chapman, K. Gubbins, G. Jackson & M. Radosz

Sources: Crossref, ORCID
Added: April 21, 2019

1989 journal article

Hard‐sphere mixtures near a hard wall

The Journal of Chemical Physics, 90(7), 3704–3712.

By: Z. Tan, U. Marconi, F. van Swol & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: G. Heffelfinger, Z. Tan, K. Gubbins, U. Marconi & F. Swol

Sources: Crossref, ORCID
Added: April 21, 2019

1989 journal article

Mixtures of associating spherical and chain molecules

Pure and Applied Chemistry, 61(6), 1021–1026.

By: G. Jackson & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1989 journal article

Molecular Simulation

Chemical Engineering Progress, 85, 23–27.

By: K. Gubbins & A. Panagiotopouilos

Source: NC State University Libraries
Added: June 15, 2019

1989 journal article

Monte Carlo and simple theoretical calculations for ion-dipole mixtures

Molecular Physics, 66(2), 299–316.

By: K. Chan, K. Gubbins, D. Henderson & L. Blum

Sources: Crossref, ORCID
Added: April 21, 2019

1989 journal article

SAFT: Equation-of-state solution model for associating fluids

Fluid Phase Equilibria, 52, 31–38.

By: W. Chapman, K. Gubbins, G. Jackson & M. Radosz

Sources: Crossref, ORCID
Added: April 21, 2019

1989 journal article

The Future of Thermodynamics

Chemical Engineering Progress, 85(2), 38–49.

By: K. Gubbins

Source: NC State University Libraries
Added: June 15, 2019

1989 journal article

The Role of Computer Simulation in Studying Fluid Phase Equilibria

Molecular Simulation, 2(4-6), 223–252.

By: K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1989 journal article

Virial coefficients for the hard oblate spherocylinder fluid

Molecular Physics, 66(6), 1269–1272.

By: W. Cooney, S. Thompson & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1988 journal article

Adsorption hysteresis in narrow pores

The Journal of Chemical Physics, 89(8), 5202–5205.

By: G. Heffelfinger, F. van Swol & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: F. Van Swol & K. Gubbins

Event: International Symposium on Thermodynamics in Chemical Engineering and Industry at Beijing, China

Source: NC State University Libraries
Added: June 15, 2019

1988 journal article

Fluid mixtures in narrow cylindrical pores: Computer simulation and theory

International Journal of Thermophysics, 9(6), 1051–1060.

By: G. Heffelfinger, Z. Tan, K. Gubbins, U. Marini Bettolo Marconi & F. van Swol

Sources: Crossref, ORCID
Added: April 21, 2019

1988 journal article

Henry constants in non-ideal fluid mixtures

Molecular Physics, 65(5), 1235–1252.

By: K. Shing, K. Gubbins & K. Lucas

Sources: Crossref, ORCID
Added: April 21, 2019

1988 journal article

Lennard‐Jones fluids in cylindrical pores: Nonlocal theory and computer simulation

The Journal of Chemical Physics, 88(10), 6487–6500.

By: B. Peterson, K. Gubbins, G. Heffelfinger, U. Marini Bettolo Marconi & F. van Swol

Sources: Crossref, ORCID
Added: April 21, 2019

1988 journal article

Phase equilibria of associating fluids

Molecular Physics, 65(1), 1–31.

By: G. Jackson, W. Chapman & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1988 journal article

Phase equilibria of associating fluids

Molecular Physics, 65(5), 1057–1079.

By: W. Chapman, G. Jackson & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1988 journal article

Phase equilibria of associating fluids of spherical and chain molecules

International Journal of Thermophysics, 9(5), 769–779.

By: G. Jackson, W. Chapman & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

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.

By: K. Gubbins & P. Clancy

Sources: Crossref, ORCID
Added: April 21, 2019

1987 conference paper

Fluid Behavior in Micropores

Proceedings of the Second International Conference on Fundamentals of Adsorption, 463–471. Engineering Foundation.

By: B. Peterson, J. Walton & K. Gubbins

Event: Second International Conference on Fundamentals of Adsorption

Source: NC State University Libraries
Added: June 15, 2019

1987 journal article

Lennard-Jones mixtures in cylindrical pores

Molecular Physics, 62(5), 1213–1224.

By: Z. Tan, F. Swol & K. Gubbins

Sources: Crossref, ORCID
Added: April 21, 2019

1987 journal article

Liquid-vapour coexistence in a cylindrical pore

Molecular Physics, 61(6), 1381–1390.

By: G. Heffelfinger, F. van Swol & K. Gubbins