Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties

Jayant K. Singh; David A. Kofke

doi:10.1063/1.1808118

Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties

The Journal of Chemical Physics ◽

10.1063/1.1808118 ◽

2004 ◽

Vol 121 (19) ◽

pp. 9574-9580 ◽

Cited By ~ 20

Author(s):

Jayant K. Singh ◽

David A. Kofke

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Interfacial Properties ◽

Molecular Association ◽

Vapor Liquid

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Molecular Simulation Study of the Effect of Pressure on the Vapor−Liquid Interface of the Square-Well Fluid

Langmuir ◽

10.1021/la0471947 ◽

2005 ◽

Vol 21 (9) ◽

pp. 4218-4226 ◽

Cited By ~ 7

Author(s):

Jayant K. Singh ◽

David A. Kofke

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Liquid Interface ◽

Effect Of Pressure ◽

Square Well ◽

Vapor Liquid

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Molecular Simulation Study of the Vapor–Liquid Interfacial Behavior of a Dimer-forming Associating Fluid

Molecular Simulation ◽

10.1080/08927020310001657108 ◽

2004 ◽

Vol 30 (6) ◽

pp. 343-351 ◽

Cited By ~ 14

Author(s):

Jayant K. Singh ◽

David A. Kofke

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Interfacial Behavior ◽

Vapor Liquid

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Molecular Simulation Study of Vapor−Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D

The Journal of Physical Chemistry B ◽

10.1021/jp9109942 ◽

2010 ◽

Vol 114 (12) ◽

pp. 4283-4292 ◽

Cited By ~ 34

Author(s):

Sudhir K. Singh ◽

Ashim K. Saha ◽

Jayant K. Singh

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Critical Properties ◽

Simple Fluid ◽

Slit Pores ◽

Vapor Liquid

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Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

Fluid Phase Equilibria ◽

10.1016/j.fluid.2020.112583 ◽

2020 ◽

Vol 518 ◽

pp. 112583 ◽

Cited By ~ 3

Author(s):

Simon Stephan ◽

Stefan Becker ◽

Kai Langenbach ◽

Hans Hasse

Keyword(s):

Molecular Simulation ◽

Density Gradient ◽

Interfacial Properties ◽

Gradient Theory ◽

Density Gradient Theory ◽

Vapor Liquid

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Molecular Simulation Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks

The Journal of Physical Chemistry B ◽

10.1021/jp064376w ◽

2006 ◽

Vol 0 (0) ◽

pp. 0-0

Author(s):

S. Wang ◽

Q. Yang ◽

C. Zhong

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Metal Organic Frameworks ◽

Metal Organic ◽

Separation Of Co2

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Faculty Opinions recommendation of Reconciling the "old" and "new" views of protein allostery: a molecular simulation study of chemotaxis Y protein (CheY).

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1014443.371913 ◽

2006 ◽

Author(s):

George Ordal

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Protein Allostery

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Molecular simulation study of the curling behavior of the finite free-standing kaolinte layer

Computational Materials Science ◽

10.1016/j.commatsci.2020.110037 ◽

2021 ◽

Vol 186 ◽

pp. 110037

Author(s):

Zoltán Ható ◽

Jadran Vrabec ◽

Tamás Kristóf

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Free Standing

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Comparative Molecular Simulation Study of Methane Adsorption in Metal−Organic Frameworks

Energy & Fuels ◽

10.1021/ef060578f ◽

2007 ◽

Vol 21 (2) ◽

pp. 953-956 ◽

Cited By ~ 51

Author(s):

Sanyue Wang

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Metal Organic Frameworks ◽

Methane Adsorption ◽

Metal Organic

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A molecular simulation study on solvation free energy and structural properties of polycyclic aromatic hydrocarbons in supercritical water environment

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114274 ◽

2020 ◽

Vol 318 ◽

pp. 114274

Author(s):

Weijing Ding ◽

Yunan Chen ◽

Zhiwei Ge ◽

Wen Cao ◽

Hui Jin

Keyword(s):

Free Energy ◽

Polycyclic Aromatic Hydrocarbons ◽

Structural Properties ◽

Molecular Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Aromatic Hydrocarbons ◽

Water Environment ◽

Solvation Free Energy ◽

Polycyclic Aromatic

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Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

Energy & Fuels ◽

10.1021/acs.energyfuels.1c00888 ◽

2021 ◽

Author(s):

Srikanth Ravipati ◽

Mirella Simoes Santos ◽

Ioannis G. Economou ◽

Amparo Galindo ◽

George Jackson ◽

...

Keyword(s):

Carbon Dioxide ◽

Monte Carlo ◽

Molecular Simulation ◽

Simulation Study ◽

Carbon Dioxide Sequestration

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