Interatomic Lennard-Jones potentials of linear and branched alkanes calibrated by Gibbs ensemble simulations for vapor-liquid equilibria

Jaeeon Chang; Stanley I. Sandler

doi:10.1063/1.1792572

Interatomic Lennard-Jones potentials of linear and branched alkanes calibrated by Gibbs ensemble simulations for vapor-liquid equilibria

The Journal of Chemical Physics ◽

10.1063/1.1792572 ◽

2004 ◽

Vol 121 (15) ◽

pp. 7474-7483 ◽

Cited By ~ 22

Author(s):

Jaeeon Chang ◽

Stanley I. Sandler

Keyword(s):

Gibbs Ensemble ◽

Lennard Jones ◽

Ensemble Simulations ◽

Branched Alkanes ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Configurational bias Gibbs ensemble Monte Carlo simulation of vapor-liquid equilibria of linear and short-branched alkanes

Fluid Phase Equilibria ◽

10.1016/s0378-3812(97)00209-4 ◽

1997 ◽

Vol 141 (1-2) ◽

pp. 45-61 ◽

Cited By ~ 35

Author(s):

S.T. Cui ◽

P.T. Cummings ◽

H.D. Cochran

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Gibbs Ensemble ◽

Ensemble Monte Carlo ◽

Branched Alkanes ◽

Ensemble Monte Carlo Simulation ◽

Gibbs Ensemble Monte Carlo ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor−Liquid Equilibria of Binary and Ternary Mixtures Containing Methane, Ethane, and Carbon Dioxide from Gibbs Ensemble Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp980094n ◽

1998 ◽

Vol 102 (39) ◽

pp. 7627-7631 ◽

Cited By ~ 21

Author(s):

Anping Liu ◽

Thomas L. Beck

Keyword(s):

Carbon Dioxide ◽

Ternary Mixtures ◽

Gibbs Ensemble ◽

Ensemble Simulations ◽

Binary And Ternary Mixtures ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor-liquid equilibria for pure substances by Gibbs ensemble simulation of Stockmayer potential molecules

Fluid Phase Equilibria ◽

10.1016/s0378-3812(97)00087-3 ◽

1997 ◽

Vol 137 (1-2) ◽

pp. 87-98 ◽

Cited By ~ 8

Author(s):

Guangtu Gao ◽

Wenchuan Wang ◽

X.C. Zeng

Keyword(s):

Gibbs Ensemble ◽

Ensemble Simulation ◽

Pure Substances ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.1390506 ◽

2001 ◽

Vol 115 (9) ◽

pp. 4355-4358 ◽

Cited By ~ 38

Author(s):

Felipe J. Blas ◽

Lourdes F. Vega

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Lennard Jones ◽

Theory Comparison ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor–liquid equilibria of alternative refrigerants and their binaries by molecular simulations employing the reaction Gibbs ensemble Monte Carlo method

Fluid Phase Equilibria ◽

10.1016/j.fluid.2004.06.047 ◽

2004 ◽

Vol 222-223 ◽

pp. 213-220 ◽

Cited By ~ 9

Author(s):

R. Budinský ◽

V. Vacek ◽

M. Lı́sal

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Molecular Simulations ◽

Gibbs Ensemble ◽

Alternative Refrigerants ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor Liquid Equilibria for Acetic Acid–Acetaldehyde–Crotonaldehyde System: Gibbs Ensemble Molecular Simulation for Pure Components and Binary Systems and NRTL Model Prediction for Ternary System

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.7b04688 ◽

2018 ◽

Vol 57 (6) ◽

pp. 2353-2364 ◽

Cited By ~ 2

Author(s):

Minhua Zhang ◽

Lihang Chen ◽

Huaming Yang ◽

Jing Ma

Keyword(s):

Acetic Acid ◽

Ternary System ◽

Molecular Simulation ◽

Model Prediction ◽

Binary Systems ◽

Gibbs Ensemble ◽

Nrtl Model ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Further Validation of a Set of Quadrupolar Potential Models for Ethylene and Propylene from the Prediction of some Binary Mixture Vapor-Liquid Equilibria by Gibbs-ensemble Molecular Simulation

Molecular Simulation ◽

10.1080/0892702031000103275 ◽

2003 ◽

Vol 29 (9) ◽

pp. 549-554 ◽

Cited By ~ 14

Author(s):

Javier Carrero-Mantilla ◽

Mario Llano-Restrepo

Keyword(s):

Binary Mixture ◽

Molecular Simulation ◽

Gibbs Ensemble ◽

Potential Models ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor–liquid equilibria for the binary systems ethylene+water, ethylene+ethanol, and ethanol+water, and the ternary system ethylene+water+ethanol from Gibbs-ensemble molecular simulation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2015.03.007 ◽

2015 ◽

Vol 394 ◽

pp. 1-11 ◽

Cited By ~ 4

Author(s):

Y. Mauricio Muñoz-Muñoz ◽

Mario Llano-Restrepo

Keyword(s):

Ternary System ◽

Molecular Simulation ◽

Binary Systems ◽

Gibbs Ensemble ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Diagram of vapor-liquid equilibria for n -pentane using hybrid Gibbs ensemble Monte Carlo simulation

Vietnam Journal of Chemistry ◽

10.1002/vjch.2019000148 ◽

2020 ◽

Vol 58 (1) ◽

pp. 101-107

Author(s):

Nguyen Thi Ai Nhung ◽

Pham Van Tat

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Gibbs Ensemble ◽

Ensemble Monte Carlo ◽

Ensemble Monte Carlo Simulation ◽

Gibbs Ensemble Monte Carlo ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor-liquid equilibria in fluids of two-center Lennard-Jones molecules

The Journal of Physical Chemistry ◽

10.1021/j100336a023 ◽

1988 ◽

Vol 92 (25) ◽

pp. 7156-7160 ◽

Cited By ~ 24

Author(s):

Sumnesh Gupta

Keyword(s):

Lennard Jones ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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