Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO2 and H2O

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00876 ◽

2020 ◽

Author(s):

Koen Heijmans ◽

Ionut C. Tranca ◽

David M. J. Smeulders ◽

Thijs J. H. Vlugt ◽

Silvia V. Gaastra-Nedea

Keyword(s):

Monte Carlo ◽

Force Fields ◽

Gibbs Ensemble ◽

Reactive Force ◽

Liquid Equilibrium ◽

Vapor Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

Reactive Force Fields ◽

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Vapor-liquid equilibrium properties for confined binary mixtures involving CO2, CH4, and N2 from Gibbs ensemble Monte Carlo simulations

Science China Chemistry ◽

10.1007/s11426-012-4724-5 ◽

2012 ◽

Vol 55 (9) ◽

pp. 1825-1831 ◽

Author(s):

YingFeng Li ◽

YangXin Yu ◽

YuanXiang Zheng ◽

JiDing Li

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Binary Mixtures ◽

Gibbs Ensemble ◽

Liquid Equilibrium ◽

Vapor Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

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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 ◽

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 ◽

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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 ◽

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 ◽

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Accurate vapour–liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method

Fluid Phase Equilibria ◽

10.1016/s0378-3812(01)00489-7 ◽

2001 ◽

Vol 181 (1-2) ◽

pp. 127-146 ◽

Author(s):

Martin Lísal ◽

William R. Smith ◽

Ivo Nezbeda

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Simulation Method ◽

Gibbs Ensemble ◽

Monte Carlo Simulation Method ◽

Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Ensemble Monte Carlo Simulation ◽

Gibbs Ensemble Monte Carlo ◽

Equilibrium Calculations

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Vapor–liquid and liquid–liquid phase equilibria of mixtures containing square‐well molecules by Gibbs ensemble Monte Carlo simulation

The Journal of Chemical Physics ◽

10.1063/1.467565 ◽

1994 ◽

Vol 101 (4) ◽

pp. 3190-3204 ◽

Author(s):

Daron G. Green ◽

George Jackson ◽

Enrique de Miguel ◽

Luis F. Rull

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Liquid Phase ◽

Phase Equilibria ◽

Gibbs Ensemble ◽

Ensemble Monte Carlo ◽

Ensemble Monte Carlo Simulation ◽

Gibbs Ensemble Monte Carlo ◽

Square Well ◽

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Vapour-liquid equilibrium of the charged Yukawa fluid from Gibbs ensemble Monte Carlo simulations and the mean spherical approximation

Molecular Physics ◽

10.1080/0026897031000068523 ◽

2003 ◽

Vol 101 (11) ◽

pp. 1611-1616 ◽

Author(s):

TAMÁS KRISTÓF ◽

DEZSŐ BODA ◽

JÁNOS LISZI ◽

DOUGLAS HENDERSON ◽

ERIC CARLSON

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Gibbs Ensemble ◽

Spherical Approximation ◽

Mean Spherical Approximation ◽

Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

Yukawa Fluid ◽

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Gibbs ensemble Monte Carlo simulations of binary vapour–liquid–liquid equilibrium: application ton-hexane–water and ethane–ethanol systems

Molecular Simulation ◽

10.1080/08927021003752820 ◽

2010 ◽

Vol 36 (10) ◽

pp. 758-762 ◽

Author(s):

Suren Moodley ◽

Erik Johansson ◽

Kim Bolton ◽

Deresh Ramjugernath

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Gibbs Ensemble ◽

Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo

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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 ◽

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The Extrapolation of Vapour–liquid Equilibrium Curves of Pure Fluids in Alternative Gibbs Ensemble Monte Carlo Implementations

Molecular Simulation ◽

10.1080/08927020410001715373 ◽

2004 ◽

Vol 30 (8) ◽

pp. 549-558

Author(s):

László Merényi ◽

Tamás Kristóf

Keyword(s):

Monte Carlo ◽

Gibbs Ensemble ◽

Liquid Equilibrium ◽

Pure Fluids ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo

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Gibbs Ensemble Monte Carlo simulation of binary vapor-liquid equilibria for CFC alternatives

Fluid Phase Equilibria ◽

10.1016/s0378-3812(96)03195-0 ◽

1997 ◽

Vol 130 (1-2) ◽

pp. 157-166 ◽

Author(s):

Guangtu Gao ◽

Wenchuan Wang

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Gibbs Ensemble ◽

Ensemble Monte Carlo ◽

Ensemble Monte Carlo Simulation ◽

Gibbs Ensemble Monte Carlo ◽

Cfc Alternatives ◽

Vapor Liquid Equilibria ◽

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