Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

Manish S. Kelkar; Jake L. Rafferty; Edward J. Maginn; J. Ilja Siepmann

doi:10.1016/j.fluid.2007.06.033

Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2007.06.033 ◽

2007 ◽

Vol 260 (2) ◽

pp. 218-231 ◽

Cited By ~ 48

Author(s):

Manish S. Kelkar ◽

Jake L. Rafferty ◽

Edward J. Maginn ◽

J. Ilja Siepmann

Keyword(s):

Molecular Simulation ◽

Polyhydric Alcohols ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor-liquid equilibria of CH4, CO2 and their binary system CH4 + CO2: A comparison between the molecular simulation and equation of state

Science China Technological Sciences ◽

10.1007/s11431-015-5785-4 ◽

2015 ◽

Vol 58 (4) ◽

pp. 650-658 ◽

Cited By ~ 4

Author(s):

Zhi Yang ◽

MaoQiong Gong ◽

Yuan Zhou ◽

XueQiang Dong ◽

XiaoDong Li ◽

...

Keyword(s):

Equation Of State ◽

Binary System ◽

Molecular Simulation ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Interfacial and bulk properties of vapor-liquid equilibria in the system toluene + hydrogen chloride + carbon dioxide by molecular simulation and density gradient theory + PC-SAFT

Fluid Phase Equilibria ◽

10.1016/j.fluid.2016.07.016 ◽

2016 ◽

Vol 427 ◽

pp. 219-230 ◽

Cited By ~ 22

Author(s):

Stephan Werth ◽

Maximilian Kohns ◽

Kai Langenbach ◽

Manfred Heilig ◽

Martin Horsch ◽

...

Keyword(s):

Carbon Dioxide ◽

Hydrogen Chloride ◽

Molecular Simulation ◽

Density Gradient ◽

Gradient Theory ◽

Bulk Properties ◽

Density Gradient Theory ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Molecular Simulation Studies on the Vapor–Liquid Equilibria of the cis- and trans-HCFO-1233zd and the cis- and trans-HFO-1336mzz

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.5b00286 ◽

2015 ◽

Vol 60 (8) ◽

pp. 2412-2419 ◽

Cited By ~ 29

Author(s):

Gabriele Raabe

Keyword(s):

Molecular Simulation ◽

Simulation Studies ◽

Vapor Liquid Equilibria ◽

Cis And Trans ◽

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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Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.12.006 ◽

2019 ◽

Vol 485 ◽

pp. 239-247 ◽

Cited By ~ 5

Author(s):

Sebastián Caro-Ortiz ◽

Remco Hens ◽

Erik Zuidema ◽

Marcello Rigutto ◽

David Dubbeldam ◽

...

Keyword(s):

Force Field ◽

Molecular Simulation ◽

Electrostatic Interactions ◽

Field Performance ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Molecular simulation of vapor–liquid equilibria of toxic gases

Fluid Phase Equilibria ◽

10.1016/j.fluid.2004.02.015 ◽

2004 ◽

Vol 220 (1) ◽

pp. 1-6 ◽

Cited By ~ 6

Author(s):

Wu Lin ◽

Qingyuan Yang ◽

Chongli Zhong

Keyword(s):

Molecular Simulation ◽

Toxic Gases ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Vapor-liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho-dichlorobenzene, and toluene by molecular simulation

AIChE Journal ◽

10.1002/aic.12329 ◽

2010 ◽

Vol 57 (4) ◽

pp. 1043-1060 ◽

Cited By ~ 27

Author(s):

Yow-Lin Huang ◽

Manfred Heilig ◽

Hans Hasse ◽

Jadran Vrabec

Keyword(s):

Hydrogen Chloride ◽

Molecular Simulation ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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Molecular simulation with an EOS algorithm for vapor–liquid equilibria of oxygen and ethane

Fluid Phase Equilibria ◽

10.1016/s0378-3812(99)00102-8 ◽

1999 ◽

Vol 158-160 ◽

pp. 29-35 ◽

Cited By ~ 6

Author(s):

Yoshimori Miyano

Keyword(s):

Molecular Simulation ◽

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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Modification of the Wolf Method and Evaluation for Molecular Simulation of Vapor–Liquid Equilibria

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01190 ◽

2018 ◽

Vol 14 (4) ◽

pp. 2198-2206 ◽

Cited By ~ 7

Author(s):

Christian Waibel ◽

Joachim Gross

Keyword(s):

Molecular Simulation ◽

Vapor Liquid Equilibria ◽

Vapor Liquid

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