Works (594)

Updated: April 11th, 2023 10:13

2023 journal article

A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

JOURNAL OF CHEMICAL PHYSICS, 158(4).

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

Sources: Web Of Science, ORCID
Added: March 13, 2023

2021 journal article

Can we define a unique microscopic pressure in inhomogeneous fluids?

JOURNAL OF CHEMICAL PHYSICS, 154(8).

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

Sources: Web Of Science, ORCID
Added: March 29, 2021

2021 article

Gerhard Findenegg (1938-2019)

Schoen, M., Evans, R., Gubbins, K. E., Rabe, J. P., Thommes, M., & Jackson, G. (2021, July 24). MOLECULAR PHYSICS, Vol. 7.

By: M. Schoen*, R. Evans*, K. Gubbins, J. Rabe*, M. Thommes* & G. Jackson*

Sources: Web Of Science, ORCID
Added: August 16, 2021

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 journal article

Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning

LANGMUIR, 36(29), 8527–8536.

By: C. Qiao*, X. Yu*, X. Song, T. Zhao*, X. Xu*, S. Zhao*, K. Gubbins

Sources: Web Of Science, ORCID
Added: August 24, 2020

2020 journal article

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 5548–5561.

By: K. Shi, Y. Shen*, E. Santiso & K. Gubbins

Sources: Web Of Science, ORCID
Added: October 5, 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

Long, Y., Palmer, J. C., Coasne, B., Shi, K., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2020, May 7). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 22, pp. 9826–9830.

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

2020 journal article

The Young-Laplace equation for a solid-liquid interface

JOURNAL OF CHEMICAL PHYSICS, 153(19).

By: P. Hijes*, K. Shi, E. Noya*, E. Santiso, K. Gubbins, E. Sanz*, C. Vega*

Sources: Web Of Science, ORCID
Added: February 22, 2021

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 n, 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

author keywords: Nanophase; ice structure; carbon and silica nanopores; neutron diffraction; effect of confinement; cubicity
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 n, K. Gu*, Y. Shen*, D. Srivastava n, 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 n, E. Santiso, K. Shi, M. Sliwinska-Bartkowiak, D. Srivastava n

author keywords: Confinement; High pressure; High pressure phase; High pressure reaction; High pressure manufacture; High pressure chemical processing
Sources: Web Of Science, 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 n, Y. Long & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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 n, E. Santiso, K. Gubbins & F. Barroso da Silva

Sources: Crossref, ORCID
Added: March 26, 2019

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 n, J. Mansell n & K. Gubbins

author keywords: Sulfur; high-pressure; confinement
Sources: Web Of Science, 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: Web Of Science, 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 n, E. Santiso & K. Gubbins

Sources: Crossref, ORCID
Added: March 26, 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 n, C. Turner*, E. Santiso & K. Gubbins

Sources: Web Of Science, 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

author keywords: Supercritical gas; solubility; confinement; simulation; density functional theory
Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2016 article

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

Gubbins, K. E. (2016, May 25). FLUID PHASE EQUILIBRIA, Vol. 416, pp. 3–17.

By: K. Gubbins

author keywords: Equation of state; Molecular interactions; Phase behavior; Thermodynamic properties
Sources: Web Of Science, 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: Web Of Science, 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

author keywords: Graphene Oxide; Ammonia; Water; Dissociation; Ab Initio; Density Functional Theory
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2014 article

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

MOLECULAR PHYSICS, Vol. 112, pp. 2365–2371.

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

author keywords: wetting; nano-porous silica; contact angle; surface roughness
Sources: Web Of Science, 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

author keywords: confinement; mechanical properties; high-pressure effects; porous materials
Sources: Web Of Science, 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*

author keywords: Confinement effects; Adsorption; Phase change; Wetting; Pressure tensor
Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, Crossref, ORCID
Added: August 6, 2018

2013 journal article

Dynamics of nanoconfined water under pressure

PHYSICAL REVIEW E, 88(2).

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

Sources: Web Of Science, 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. Mueller, K. Gubbins

Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2013 review

The theory of non-electrolyte solutions: an historical review

[Review of ]. MOLECULAR PHYSICS, 111(24), 3666–3697.

By: K. Gubbins

author keywords: solution theory history; polar liquids; perturbation theory; associating liquids; non-electrolyte solution
Sources: Web Of Science, 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: Web Of Science, 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

author keywords: nanoconfinement; solvation; porous carbon electrode; molecular simulation
Sources: Web Of Science, 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

author keywords: Nanoporous carbon; Adsorption; Molecular simulation; Molecular dynamics; Monte Carlo
Sources: Web Of Science, 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

author keywords: molecular orientation; Monte Carlo methods; nematic liquid crystals
Sources: Web Of Science, ORCID
Added: August 6, 2018

2012 article

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

MOLECULAR SIMULATION, Vol. 38, pp. 1169–1170.

By: K. Gubbins & M. Meunier*

Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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

author keywords: Molecular simulation; Pressure tensor; Adsorption; Pressure enhancement
Sources: Web Of Science, ORCID
Added: August 6, 2018

2011 journal article

Adsorption and diffusion of argon in disordered nanoporous carbons

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17(1), 189–199.

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

author keywords: Anomalous diffusion; Single-file diffusion; Nanoporous carbons; Simulation; Adsorption; Molecular dynamics; Activated carbons
Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2010 article

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

Moore, J. D., Palmer, J. C., Liu, Y.-C., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2010, June 15). APPLIED SURFACE SCIENCE, Vol. 256, pp. 5131–5136.

author keywords: Adsorption; Diffusion; Activated carbon; Carbon replica; Faujasite
Sources: Web Of Science, 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 n, L. Huang, K. Gubbins & M. Nardelli

Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2010 article

Molecular Modeling of Matter: Impact and Prospects in Engineering

Gubbins, K. E., & Moore, J. D. (2010, April 7). INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol. 49, pp. 3026–3046.

By: K. Gubbins & J. Moore

Sources: Web Of Science, 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

author keywords: ab initio calculations; adsorption; catalysts; chemisorption; density functional theory; dissociation; fullerenes; hydrogen; hydrogen storage; moisture; nanostructured materials; titanium; water
Sources: Web Of Science, 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

author keywords: argon; carbon nanotubes; krypton; mixtures; nanoporous materials; neon; self-diffusion; solvation; xenon
Sources: Web Of Science, ORCID
Added: August 6, 2018

2009 chapter

Ab initio simulations of chemical reactions in nanostructured carbon materials

In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

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

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

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: Web Of Science, ORCID
Added: August 6, 2018

2009 conference paper

Crossover from Single-File to Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures

In C. Chmelik, N. Kanellopoulos, J. Kärger, & D. Theodorou (Eds.), Diffusion Fundamentals III: Athens 2009 (pp. 164–182). Leipzig: Leipziger Universitätsverlag.

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

Ed(s): C. Chmelik, N. Kanellopoulos, J. Kärger & D. Theodorou

Event: Diffusion Fundamentals at Athens, Greece on August 23-26, 2009

Source: NC State University Libraries
Added: March 24, 2021

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: Web Of Science, 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, 113(42), 13874–13881.

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

Sources: Web Of Science, 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

author keywords: biomedical materials; carbon nanotubes; drug delivery systems; drugs; encapsulation; molecular biophysics; molecular dynamics method; nanobiotechnology; proteins; van der Waals forces
Sources: Web Of Science, ORCID
Added: August 6, 2018

2009 chapter

H2 Adsorption in Pristine and Li-Doped Carbon Replicas of FAU and EMT Zeolites

In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII: Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 32–39).

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

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

Event: 8th International Symposium on the Characterisation of Porous Solids at University of Edinburgh on June 10-13, 2008

Sources: NC State University Libraries, ORCID
Added: March 17, 2021

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*

author keywords: adsorption; carbon nanotubes; doping; fuel cells; hydrogen storage; lithium; Monte Carlo methods; nanocomposites; nanoporous materials; nanotechnology; zeolites
Sources: Web Of Science, 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

author keywords: confinement mixture; controlled pore glasses; freezing; melting; solid-liquid phase diagrams
Sources: Web Of Science, 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: Web Of Science, 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

author keywords: carrier mobility; density functional theory; infrared spectra; organic semiconductors; photovoltaic effects; ultraviolet spectra; visible spectra
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation

JOURNAL OF CHEMICAL PHYSICS, 128(21).

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

Sources: Web Of Science, 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, 77(12).

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

Sources: Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

Isomerization kinetics of small hydrocarbons in confinement

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188.

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

author keywords: chemical reactions; confinement; carbon; density functional theory; variational transition state theory
Sources: Web Of Science, 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 n & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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

author keywords: Disordered nanoporous carbon; Macroscopic adsorption model; Reaction Ensemble Monte Carlo; Reaction equilibrium; Reactive adsorption isotherm
Sources: Web Of Science, ORCID
Added: August 6, 2018

2008 article

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

MOLECULAR SIMULATION, Vol. 34, pp. 119–146.

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

author keywords: Monte Carlo; reaction; equilibria; simulation
Sources: Web Of Science, 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 article

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

Ratajczak, B., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2007, December 1). JOURNAL OF NON-CRYSTALLINE SOLIDS, Vol. 353, pp. 4565–4569.

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

author keywords: dielectric properties; relaxation; electric modulus; Monte Carlo simulations; phases and equilibria
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2007 journal article

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

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 425–437.

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

author keywords: templated mesoporous silica materials; MCM-41; SBA-15; gas adsorption; molecular simulation; Monte Carlo
Sources: Web Of Science, 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: Web Of Science, 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 n, M. Kostov n, A. George n, M. Nardelli n & K. Gubbins

Sources: Crossref, ORCID
Added: March 29, 2019

2007 article

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

Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579.

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

author keywords: confinement effects; catalyst design; chemical reactions; graphitic carbons
Sources: Web Of Science, 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 n, A. Eltekov n, H. Bock, K. Gubbins & G. Findenegg n

Sources: Web Of Science, ORCID
Added: August 6, 2018

2007 journal article

Freezing of argon in ordered and disordered porous carbon

PHYSICAL REVIEW B, 76(8).

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

Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2007 journal article

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

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 485–490.

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

author keywords: benzene; capillary condensation; Monte Carlo simulation; nanoporous material
Sources: Web Of Science, 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: Web Of Science, 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

author keywords: adsorption; structure; porous carbons; nano-domains
Sources: Web Of Science, ORCID
Added: August 6, 2018

2006 journal article

Adsorption of Simple 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: Web Of Science, ORCID
Added: August 6, 2018

2006 article

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

MOLECULAR PHYSICS, Vol. 104, pp. 3491–3499.

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

Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2006 review

Effects of confinement on freezing and melting

[Review of ]. JOURNAL OF PHYSICS-CONDENSED MATTER, 18(6), R15–R68.

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

Sources: Web Of Science, 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: Web Of Science, 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*

author keywords: metal-organic framework; gate adsorption; GCMC simulation; structure change
Sources: Web Of Science, 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 n, 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: . Silbermann*, S. Klapp, M. Schoen, N. Chennamsetty, H. Bock & K. Gubbins

Sources: Web Of Science, 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 article

Molecular modeling and adsorption properties of porous carbons

Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, October). CARBON, Vol. 44, pp. 2445–2451.

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

author keywords: porous carbon; modeling; molecular simulation; adsorption
Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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

author keywords: reverse Monte Carlo; carbon; pore size distribution; diffusivity
Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 article

Adsorption and catalysis: The effect of confinement on chemical reactions

Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. (2005, October 31). APPLIED SURFACE SCIENCE, Vol. 252, pp. 766–777.

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

author keywords: chemical reactions; confinement; porous carbons; molecular modeling
Sources: Web Of Science, 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: Web Of Science, 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 n, R. Pellenq n & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2005 journal article

Dissociation of water on defective carbon substrates

PHYSICAL REVIEW LETTERS, 95(13).

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

Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 journal article

Domain theory for capillary condensation hysteresis

PHYSICAL REVIEW B, 72(2).

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

Sources: Web Of Science, 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 n & K. Gubbins

author keywords: chemical reactions; confinement; porous carbon; density functional theory
Sources: Crossref, ORCID, Web Of Science
Added: August 6, 2018

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

author keywords: confinement; solid-fluid transitions; molecular simulation; dielectric relaxation; carbon nanotubes
Sources: Crossref, ORCID, Web Of Science
Added: August 6, 2018

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: Web Of Science, ORCID
Added: August 6, 2018

2005 article

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

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 355–360.

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

author keywords: reverse Monte Carlo; molecular simulation; activation; adsorption
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2005 article

Freezing of mixtures confined in a slit nanopore

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 301–306.

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

author keywords: freezing; mixture; molecular simulation; confinement; solid-liquid phase diagram
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2005 journal article

Modeling triblock surfactant-templated mesostructured cellular foams

JOURNAL OF CHEMICAL PHYSICS, 123(13).

By: S. Bhattacharya & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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 article

Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 397–401.

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

author keywords: SPC/E water; grand canonical Monte Carlo simulations; Debye-functional analysis; XRD pattern
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2005 article

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

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 289–294.

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

author keywords: capillary condensation; Monte-Carlo simulation; nanoporous material; hysteresis
Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 article

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

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 337–341.

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

author keywords: SPC/E water; carbon-slit pores; grand canonical Monte Carlo simulations
Sources: Web Of Science, 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, 109(7), 2899–2910.

By: C. Colina & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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

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*

author keywords: adsorption; capillary condensation; Monte Carlo; nanopores; pore morphology
Sources: Web Of Science, ORCID
Added: August 6, 2018

2004 journal article

Anomalous temperature dependence of surfactant self-assembly from aqueous solution

PHYSICAL REVIEW LETTERS, 92(13).

By: H. Bock n & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2004 article

Freezing/melting behaviour within carbon nanotubes

Hung, F. R., Dudziak, G., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2004, January 20). MOLECULAR PHYSICS, Vol. 102, pp. 223–234.

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

Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2004 review

Multi-scale molecular modeling of chemical reactivity

[Review of ]. MOLECULAR SIMULATION, 30(11-12), 699–748.

By: E. Santiso & K. Gubbins

author keywords: multi-scale molecular modeling; chemical reactivity; quantum chemistry; statistical mechanics
Sources: Web Of Science, 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 article

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

Colina, C. M., Galindo, A., Blas, F. J., & Gubbins, K. E. (2004, August 15). FLUID PHASE EQUILIBRIA, Vol. 222, pp. 77–85.

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

author keywords: equation of state; SAFT; phase equilibria; solubility; carbon dioxide
Sources: Web Of Science, 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, 70(6).

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

Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2004 article

Special issue: Multi-scale molecular modeling

MOLECULAR SIMULATION, Vol. 30, pp. 697–697.

By: K. Gubbins & R. Pellenq

Sources: Web Of Science, 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 n, C. Colina, K. Gubbins, N. Elvassore* & L. Lue*

author keywords: potential of mean force; polymer flexibility; phase diagrams; colloid particles
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2004 article

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

Murad, S., & Gubbins, K. E. (2004, October 10). MOLECULAR PHYSICS, Vol. 102, pp. 1985-+.

By: S. Murad & K. Gubbins

Sources: Web Of Science, ORCID
Added: August 6, 2018

2003 conference paper

Chemical Reactions in Highly Non-ideal Environments: Reactive Monte Carlo Simulations

AIP Conference Proceedings, 690, 374–375.

By: J. Brennan, C. Turner, B. Rice & K. Gubbins

Event: The Monte Carlo Method in the Physical Sciences: Celebrating the 50th Anniversary of the Metropolis Algorithm at Los Alamos, New Mexico on June 9-11, 2003

Sources: NC State University Libraries, ORCID
Added: March 24, 2021

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 n, J. Pikunic n, 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: Web Of Science, 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*

author keywords: lattice model of supercritical solvent-surfactant systems; multicomponent solution model; spherical micelles; thermodynamics
Sources: Web Of Science, 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, 12(1), 35–40.

By: J. Pikunic & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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.

Sources: Web Of Science, 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, N. Cohaut n, K. Gubbins, J. Guet n, R. Pellenq n, I. Rannou n, J. Rouzaud n

Sources: Web Of Science, ORCID
Added: August 6, 2018

2003 conference paper

The Influence of High-Pressure Carbon Dioxide on the Phase Behavior of PDMS/PEMS Blends: An Experimental and Theoretical Investigation

In G. Brunner, M. Perrut, & I. Kikic (Eds.), Proceedings of the 6th International Symposium on Supercritical Fluids. Vandoeuvre Cedex: Institut National Polytechnique de Lorraine.

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

Ed(s): G. Brunner, M. Perrut & I. Kikic

Event: 6th International Symposium on Supercritical Fluids at Versailles, France on April 28-30, 2003

Source: NC State University Libraries
Added: March 24, 2021

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*, F. Siperstein n, M. Lisal & K. Gubbins

author keywords: fluctuations; carbon dioxide; 2CLJQ; Joule-Thomson coefficient; speed of sound
Sources: Web Of Science, ORCID
Added: August 6, 2018

2003 journal article

Water adsorption in carbon-slit nanopores

LANGMUIR, 19(20), 8583–8591.

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

Sources: Web Of Science, ORCID
Added: August 6, 2018

2002 conference paper

A New Molecular Model for Activated Carbons

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 377). International Adsorption Society (IK International Pub.

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

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

Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001

Source: NC State University Libraries
Added: April 3, 2021

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 n & K. Gubbins

author keywords: carbon dioxide; Joule-Thomson inversion curved; molecular simulation; Monte Carlo method
Sources: Web Of Science, 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 n & K. Gubbins

Sources: Web Of Science, ORCID
Added: August 6, 2018

2002 conference paper

Chemical Reaction Equilibria in Carbon Micropores from Monte Carlo Simulation: 2NO = (NO)2 and N2 +3H2 = 2NH3

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 489). International Adsorption Society (IK International Pub.).

By: C. Turner & K. Gubbins

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

Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001

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: Web Of Science, ORCID
Added: August 6, 2018

2002 journal article

Existence of a Hexatic Phase in Confined Systems

Physical Review Letters, 89(7).

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

Sources: Web Of Science, 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: Web Of Science, 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 conference paper

Mimetic Synthesis of Templated Mesoporous Materials Using Molecular Simulation

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 434). International Adsorption Society (IK International Pub.).

By: F. Siperstein & K. Gubbins

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

Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001

Source: NC State University Libraries
Added: April 3, 2021

2002 conference paper

Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 333). International Adsorption Society (IK International Pub.).

By: L. Gelb & K. Gubbins

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

Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001

Source: NC State University Libraries
Added: April 3, 2021

2002 conference paper

Molecular Simulation of Confined Nano-Phases

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Asorption, Nagasaki, May, 20-25, 2001 (p. 13). International Adsorption Society (IK International Pub.).

By: K. Gubbins

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

Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001

Source: NC State University Libraries
Added: April 3, 2021

2002 journal article

Nitrogen adsorption in carbon aerogels: A molecular simulation study

LANGMUIR, 18(6), 2141–2151.

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

Sources: Web Of Science, ORCID
Added: August 6, 2018

2002 article

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

Colina, C. M., Hall, C. K., & Gubbins, K. E. (2002, March 30). FLUID PHASE EQUILIBRIA, Vol. 194, pp. 553–565.

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

author keywords: copolymer; cloud curves; critical micellar concentration; model; equation of state; SAFT
Sources: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2002 article

Realistic molecular models for saccharose-based carbons

Pikunic, J., Gubbins, K. E., Pellenq, R. J. M., Cohaut, N., Rannou, I., Gueth, J. M., … Rouzaud, J. N. (2002, August 15). APPLIED SURFACE SCIENCE, Vol. 196, pp. 98–104.

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

author keywords: carbons; adsorbent structure; reverse Monte Carlo
Sources: Web Of Science, 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 n, C. Hall, K. Gubbins & A. Panagiotopoulos*

Sources: Web Of Science, ORCID
Added: August 6, 2018

2002 article

Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores

Turner, C. H., Brennan, J. K., Pikunic, J., & Gubbins, K. E. (2002, August 15). APPLIED SURFACE SCIENCE, Vol. 196, pp. 366–374.

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

author keywords: reaction; kinetics; equilibrium; carbon; pores; simulation
Sources: Web Of Science, ORCID
Added: August 6, 2018

2002 conference paper

Understanding Freezing Behavior in Porous Materials

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 341). International Adsorption Society (IK International Pub.).

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

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

Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001

Source: NC State University Libraries
Added: April 3, 2021

2002 conference paper

Water in Porous Carbons: A Simulation Study

In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 426). Chiba: International Adsorption Society (IK International Pub.).

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

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

Event: 7th International Conference on Fundamentals of Adsorption (FOA7) at Nagasaki, Japan on May 20-25, 2001

Source: NC State University Libraries
Added: March 24, 2021

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

author keywords: transport diffusion; non-equilibrium molecular dynamics; air separation; Stefan-Maxwell coefficients; micropores; adsorption
Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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

author keywords: melting; aniline; carbon fibers; dielectric relaxation spectroscopy
Sources: Web Of Science, 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 n, R. Pellenq*, K. Thomson n, 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: Web Of Science, 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: Web Of Science, ORCID
Added: August 6, 2018

2001 conference paper

Molecular Model of Gamma-Alumina: Nitrogen Adsorption and Pore Size Distribution

In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 317–320). New York: American Institute of Chemical Engineers.

By: S. Figueroa-Gerstenmaier, L. Vega, F. Blas & K. Gubbins

Ed(s): P. Cummings & P. Westmorland

Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2000

Source: NC State University Libraries
Added: April 8, 2021

2001 book review

Molecular Simulation of Fluids

[Review of Molecular Simulation of Fluids, by R. J. Sadus]. International Journal of Thermophysics. Elsevier.

By: K. Gubbins

Source: NC State University Libraries
Added: April 8, 2021

2001 conference paper

Molecular Simulation: Some Recent Applications to Phase and Chemical Equilibria

In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 26–34). New York: American Institute of Chemical Engineers.

By: K. Gubbins

Ed(s): P. Cummings & P. Westmorland

Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001

Source: NC State University Libraries
Added: April 8, 2021

2001 article

Molecular modeling of carbon aerogels

Gavalda, S., Kaneko, K., Thomson, K. T., & Gubbins, K. E. (2001, August 31). COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 531–538.

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

author keywords: carbon aerogel; molecular simulation; adsorption
Sources: Web Of Science, ORCID
Added: August 6, 2018

2001 review

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

[Review of ]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 40(10), 2193–2211.

By: E. Muller* & K. Gubbins

Sources: Web Of Science, ORCID
Added: August 6, 2018

2001 conference paper

Simulations of Capillary Condensation in Porous Glasses

In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 292–295). New York: American Institute of Chemical Engineers.

By: L. Gelb & K. Gubbins

Ed(s): P. Cummings & P. Westmorland

Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001

Source: NC State University Libraries
Added: April 8, 2021

2001 journal article

Synthesis and characterization of templated mesoporous materials using molecular simulation

MOLECULAR SIMULATION, 27(5-6), 339–352.

By: F. Siperstein n & K. Gubbins

author keywords: templated materials; surfactant; silica; hexagonal phase
Sources: Web Of Science, ORCID
Added: August 6, 2018

2001 conference paper

Water in Porous Carbons: A Simulation Study

In P. T. Cummings & P. R. Westmoreland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 264–268). New York, N.Y.: American Institute of Chemical Engineers.

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

Ed(s): P. Cummings & P. Westmoreland

Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001

Source: NC State University Libraries
Added: April 8, 2021

2001 article

Water in porous carbons

Brennan, J. K., Bandosz, T. J., Thomson, K. T., & Gubbins, K. E. (2001, August 31). COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 539–568.

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

author keywords: water; activated carbons; adsorption; molecular modeling; molecular simulation
Sources: Web Of Science, 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: Web Of Science, 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 n & 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 article

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

MOLECULAR SIMULATION, Vol. 25, pp. 209–227.

By: K. Travis & K. Gubbins

author keywords: transport diffusion; viscosity; Poiseuille flow; non-equilibrium molecular dynamics
Sources: Web Of Science, 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: Web Of Science, 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 n & K. Gubbins

Sources: Web Of Science, 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: Web Of Science, 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: Web Of Science, 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 n, T. Bandosz, S. McGrother n, E. Muller n & K. Gubbins

Sources: Web Of Science, ORCID
Added: August 6, 2018

1999 personal communication

A remarkable elevation of freezing temperature of CCl4 in graphitic micropores

Kaneko, K., Watanabe, A., Iiyama, T., Radhakrishan, R., & Gubbins, K. E. (1999, August 26).

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

Sources: Web Of Science, 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: Web Of Science, 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 n & K. Gubbins

Sources: Web Of Science, 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 n & 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: Web Of Science, 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: Web Of Science, 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 review

Phase separation in confined systems

[Review of ]. REPORTS ON PROGRESS IN PHYSICS, 62(12), 1573–1659.

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

Sources: Web Of Science, ORCID
Added: August 6, 2018

1999 article

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

Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Radhakrishnan, R., Gelb, L., & Gubbins, K. E. (1999, August 31). LANGMUIR, Vol. 15, pp. 6060–6069.

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

Sources: Web Of Science, 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 n & K. Gubbins

Sources: Web Of Science, ORCID
Added: August 6, 2018

1999 article

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

Suzuki, T., Iiyama, T., Gubbins, K. E., & Kaneko, K. (1999, August 31). LANGMUIR, Vol. 15, pp. 5870–5875.

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

Sources: Web Of Science, ORCID
Added: August 6, 2018

1999 article

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

Button, J. K., & Gubbins, K. E. (1999, June). FLUID PHASE EQUILIBRIA, Vol. 158, pp. 175–181.

By: J. Button* & K. Gubbins

author keywords: vapour-liquid equilibrium; hydrogen bonding; alkanolamine; carbon dioxide; SAFT equation of state
Sources: Web Of Science, 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

author keywords: diffusion coefficients; fluids; inhomogeneous fluid mixtures; nonequilibrium statistical mechanics; transport coefficients; transport theory
Sources: Web Of Science, ORCID
Added: April 22, 2019

1999 article

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

Travis, K. P., & Gubbins, K. E. (1999, August 31). LANGMUIR, Vol. 15, pp. 6050–6059.

By: K. Travis n & K. Gubbins

Sources: Web Of Science, 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, Web Of Science
Added: August 6, 2018

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

author keywords: molecular model; ethane; ethylene; separation; adsorption; Monte Carlo simulation
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

author keywords: activated carbon; molecular simulation
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*

author keywords: molecular simulation; histogram methods; critical state; Gibbs ensemble; vapor-liquid equilibria; intermolecular potentials; water; carbon dioxide
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

author keywords: slit pores; pore networks; grand canonical molecular dynamics; adsorption; hysteresis
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

author keywords: theory; experimental; computer simulation; data LLE
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

author keywords: liquid-liquid equilibria; pore systems
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

author keywords: grand canonical Monte Carlo simulation; N-2 absorption; activated carbon fiber; micropore
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*

author keywords: phase transitions; pores; capillary condensation; layering transitions; melting; freezing; liquid-liquid equilibria
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

author keywords: GCMC; DFT; adsorption; MCM-41; buckytube; simulation
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

1996 book review

Thermodynamics

[Review of Thermodynamics, by K. S. Pitzer]. American Institute of Chemical Engineers.

By: K. Gubbins

Source: NC State University Libraries
Added: October 24, 2021

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, Web Of Science
Added: September 6, 2020

1995 journal article