Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz–Berthelot Combining Rules

Bai Xue; David B. Harwood; Jingyi L. Chen; J. Ilja Siepmann

doi:10.1021/acs.jced.8b00757

Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz–Berthelot Combining Rules

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.8b00757 ◽

2018 ◽

Vol 63 (11) ◽

pp. 4256-4268 ◽

Cited By ~ 4

Author(s):

Bai Xue ◽

David B. Harwood ◽

Jingyi L. Chen ◽

J. Ilja Siepmann

Keyword(s):

Monte Carlo ◽

Phase Equilibria ◽

Monte Carlo Simulations ◽

Fluid Phase ◽

Interfacial Properties ◽

Water Models ◽

Fluid Phase Equilibria

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Monte Carlo simulation of fluid phase equilibria in pore systems: square-well fluid distributed over a bulk and a slit-pore

Chemical Physics Letters ◽

10.1016/0009-2614(95)01433-0 ◽

1996 ◽

Vol 249 (5-6) ◽

pp. 470-475 ◽

Cited By ~ 11

Author(s):

William R. Smith ◽

Horst L. Vörtler

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Phase Equilibria ◽

Fluid Phase ◽

Slit Pore ◽

Square Well ◽

Fluid Phase Equilibria

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On the consistency of NVT , NPT , μVT and Gibbs ensembles in the framework of kinetic Monte Carlo – Fluid phase equilibria and adsorption of pure component systems

Chemical Engineering Journal ◽

10.1016/j.cej.2017.01.079 ◽

2017 ◽

Vol 316 ◽

pp. 243-254 ◽

Cited By ~ 19

Author(s):

Shiliang (Johnathan) Tan ◽

L. Prasetyo ◽

Y. Zeng ◽

D.D. Do ◽

D. Nicholson

Keyword(s):

Monte Carlo ◽

Phase Equilibria ◽

Kinetic Monte Carlo ◽

Fluid Phase ◽

Pure Component ◽

Component Systems ◽

Fluid Phase Equilibria

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Study of fluid phase equilibria of triangle-well mixtures in bulk and under confinement using grand canonical transition matrix Monte Carlo

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.09.001 ◽

2018 ◽

Vol 478 ◽

pp. 42-57

Author(s):

Tamaghna Chakraborti ◽

Jhumpa Adhikari

Keyword(s):

Monte Carlo ◽

Phase Equilibria ◽

Transition Matrix ◽

Fluid Phase ◽

Fluid Phase Equilibria ◽

Grand Canonical

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Prediction of fluid phase equilibria and interfacial tension of triangle-well fluids using transition matrix Monte Carlo

Chemical Physics ◽

10.1016/j.chemphys.2016.02.014 ◽

2016 ◽

Vol 469-470 ◽

pp. 16-24 ◽

Cited By ~ 6

Author(s):

Angan Sengupta ◽

Jhumpa Adhikari

Keyword(s):

Monte Carlo ◽

Interfacial Tension ◽

Phase Equilibria ◽

Transition Matrix ◽

Fluid Phase ◽

Fluid Phase Equilibria

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Exact calculations of fluid-phase equilibria by Monte Carlo simulation in a new statistical ensemble

International Journal of Thermophysics ◽

10.1007/bf01133541 ◽

1989 ◽

Vol 10 (2) ◽

pp. 447-457 ◽

Cited By ~ 86

Author(s):

A. Z. Panagiotopoulos

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Phase Equilibria ◽

Fluid Phase ◽

Statistical Ensemble ◽

Fluid Phase Equilibria ◽

Exact Calculations

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Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation

Journal of Computational Chemistry ◽

10.1002/jcc.26405 ◽

2020 ◽

Vol 41 (29) ◽

pp. 2504-2526

Author(s):

Gustavo Chaparro ◽

Andrés Mejía

Keyword(s):

Phase Equilibria ◽

Fluid Phase ◽

Interfacial Properties ◽

Fluid Phase Equilibria

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Fluid phase equilibria of triangle-well fluids confined inside slit pores: A transition matrix Monte Carlo simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.06.100 ◽

2016 ◽

Vol 221 ◽

pp. 1184-1196 ◽

Cited By ~ 3

Author(s):

Angan Sengupta ◽

Jhumpa Adhikari

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Phase Equilibria ◽

Simulation Study ◽

Transition Matrix ◽

Fluid Phase ◽

Monte Carlo Simulation Study ◽

Fluid Phase Equilibria ◽

Slit Pores

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Fluid phase equilibria in the binary systems ethylene + n-triacontane and ethylene + squalane

Fluid Phase Equilibria ◽

10.1016/0378-3812(86)85049-x ◽

1986 ◽

Vol 29 ◽

pp. 505-514 ◽

Cited By ~ 5

Author(s):

Th.W. de Loos ◽

W. Poot ◽

J. de Swaan Arons

Keyword(s):

Phase Equilibria ◽

Binary Systems ◽

Fluid Phase ◽

Fluid Phase Equilibria

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Fluid Phase Equilibria

Fluid Phase Equilibria ◽

10.1016/0378-3812(77)80007-1 ◽

1977 ◽

Vol 1 (3) ◽

pp. 246

Keyword(s):

Phase Equilibria ◽

Fluid Phase ◽

Fluid Phase Equilibria

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The measurement and interpretation of the fluid-phase equilibria of a normal fluid in a hydrogen bonding solvent: the methanemethanol system

Fluid Phase Equilibria ◽

10.1016/0378-3812(87)90005-7 ◽

1987 ◽

Vol 38 (1-2) ◽

pp. 83-96 ◽

Cited By ~ 36

Author(s):

Jane H. Hong ◽

Patrick V. Malone ◽

Maurice D. Jett ◽

Riki Kobayashi

Keyword(s):

Hydrogen Bonding ◽

Phase Equilibria ◽

Fluid Phase ◽

Normal Fluid ◽

Fluid Phase Equilibria ◽

Methanol System

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