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).
aip.scitation.org (publisher PDF)
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).
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.
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.
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.
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.
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).
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.
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).
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.
Sources: Crossref, ORCID
Added: March 26, 2019
2018 journal article
Surface-Driven High-Pressure Processing
ENGINEERING, 4(3), 311–320.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018
2013 journal article
Dynamics of nanoconfined water under pressure
PHYSICAL REVIEW E, 88(2).
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.
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.
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).
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.
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).
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.
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.
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).
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Sources: Web Of Science, ORCID
Added: August 6, 2018
2011 monograph
Theory of Molecular FluidsVolume 2: Applications
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.
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.
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.
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).
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.
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.
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.
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).
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).
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,
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.
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.
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.
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.
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).
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).
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.
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).
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.
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.
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).
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.
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.
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).
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).
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).
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.
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.
Sources: Web Of Science, ORCID
Added: August 6, 2018
2008 chapter
Models of Porous Carbons
In Adsorption by Carbons (pp. 103–132).
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).
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.
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.
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.
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.
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.
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.
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.
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.
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).
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).
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.
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).
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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).
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.
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.
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).
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).
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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).
Sources: Web Of Science, ORCID
Added: August 6, 2018
2005 journal article
Domain theory for capillary condensation hysteresis
PHYSICAL REVIEW B, 72(2).
Sources: Web Of Science, ORCID
Added: August 6, 2018
2005 journal article
Effect of Confinement on Chemical Reactions
Adsorption, 11(S1), 349–354.
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.
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.
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.
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.
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.
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).
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).
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).
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.
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.
Source: NC State University Libraries
Added: April 13, 2019
2005 journal article
Pacific Rim Conference on Nanoscience
Molecular Simulation, 31, 385–388.
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.
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).
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.
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.
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.
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).
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.
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.
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).
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.
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.
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.
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.
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.
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.
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).
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.
Sources: Web Of Science, ORCID
Added: August 6, 2018
2004 article
Special issue: Multi-scale molecular modeling
MOLECULAR SIMULATION, Vol. 30, pp. 697–697.
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.
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.
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.
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.
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-+.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.).
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.
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).
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).
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.
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).
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.
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.).
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.).
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.).
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.
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.
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.
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.
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).
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.
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.
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.).
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.).
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).
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
Sources: Crossref, ORCID
Added: April 21, 2019
1997 journal article
Characterization of MCM-41 Using Molecular Simulation: Heterogeneity Effects
Langmuir, 13(6), 1737–1745.
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.
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.
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.
Sources: Crossref, ORCID
Added: April 21, 2019
1997 journal article
Liquid−Liquid Phase Equilibria in Porous Materials†
Langmuir, 13(5), 1182–1188.
Sources: Crossref, ORCID
Added: April 21, 2019
1997 journal article
Molecular Modeling of Selective Adsorption from Mixtures
MRS Proceedings, 497.
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.
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.
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.
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.
Sources: Crossref, ORCID
Added: April 21, 2019
1997 journal article
Quasihydrodynamics of nanofluid mixtures
Physical Review E, 56(5), 5367–5396.
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.
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.
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.
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).
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).
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.
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.
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.
author keywords: grand canonical Monte Carlo simulation; N-2 absorption; activated carbon fiber; micropore
Sources: Crossref, ORCID
Added: April 21, 2019
1996 journal article
Molecular Simulation of Fluid Phase Equilibria and Adsorption
Revue De l'Institut Français Du Pétrole, 51(1), 59–72.
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).
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.
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.
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.
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.
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.
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.
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.
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).
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.
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).
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.
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.
Sources: Crossref, ORCID
Added: April 21, 2019
1996 book review
Thermodynamics
[Review of Thermodynamics, by K. S. Pitzer]. American Institute of Chemical Engineers.
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.
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.
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.
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.
Sources: Crossref, ORCID
Added: April 21, 2019
1995 journal article
Conference Reports
Molecular Simulation, 15(1), 57–63.
Sources: Crossref, ORCID, Web Of Science
Added: September 6, 2020
1995 journal article