Molecular Dynamics Simulations of Vapor–Liquid Interface Properties of n-Heptane/Nitrogen at Subcritical and Transcritical Conditions

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c03037 ◽

2021 ◽

Author(s):

Suman Chakraborty ◽

Haiwen Ge ◽

Li Qiao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Interface ◽

Interface Properties ◽

Dynamics Simulations ◽

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Networked Nanogels from Self-Assembly of End-Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

Macromolecular Theory and Simulations ◽

10.1002/mats.201800052 ◽

2018 ◽

Vol 28 (2) ◽

pp. 1800052

Author(s):

Wenjun Xiang ◽

Zhaoju Zhu ◽

Lvshan Zhou ◽

Kun Wang ◽

Jinhui Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Self Assembly ◽

Liquid Interface ◽

Functionalized Polymers ◽

Dynamics Simulations ◽

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Vapor-liquid interface properties of diethyl sulfoxide-water and ethyl methyl sulfoxide-water mixtures: Molecular dynamics simulations and quantum-chemical calculations

Fluid Phase Equilibria ◽

10.1016/j.fluid.2016.07.011 ◽

2016 ◽

Vol 427 ◽

pp. 180-186 ◽

Author(s):

Vitaly V. Chaban

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Liquid Interface ◽

Interface Properties ◽

Ethyl Methyl ◽

Methyl Sulfoxide ◽

Diethyl Sulfoxide ◽

Dynamics Simulations

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Networked Nanogels from Self-Assembly of End-Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

Macromolecular Theory and Simulations ◽

10.1002/mats.201970003 ◽

2019 ◽

Vol 28 (2) ◽

pp. 1970003

Author(s):

Wenjun Xiang ◽

Zhaoju Zhu ◽

Lvshan Zhou ◽

Kun Wang ◽

Jinhui Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Self Assembly ◽

Liquid Interface ◽

Functionalized Polymers ◽

Dynamics Simulations ◽

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Insight into the properties and structures of vapor-liquid interface for imidazolium-based ionic liquids by molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115295 ◽

2021 ◽

pp. 115295

Author(s):

Guohui Zhou ◽

Kun Jiang ◽

You Zhang ◽

Zhenlei Wang ◽

Xiaomin Liu

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Liquid Interface ◽

Dynamics Simulations ◽

Insight Into ◽

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Molecular Dynamics Simulations of the Vapor–Liquid Equilibria in CO2/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c03673 ◽

2021 ◽

Author(s):

Reihaneh Toutouni ◽

Jan Kubelka ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Vapor Liquid Equilibria ◽

Dynamics Simulations ◽

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Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117378 ◽

2021 ◽

Vol 341 ◽

pp. 117378

Author(s):

Shaofeng Xu ◽

Petr Lukes

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Liquid Interface ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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The Relation of Interface Properties and Bulk Phase Stability: Molecular Dynamics Simulations of Carbon Dioxide

The Journal of Physical Chemistry B ◽

10.1021/jp808789p ◽

2009 ◽

Vol 113 (14) ◽

pp. 4688-4697 ◽

Author(s):

T. Kraska ◽

F. Römer ◽

A. R. Imre

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Stability ◽

Interface Properties ◽

Dynamics Simulations

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Structural characterization of the H2O/CCl4 liquid interface using molecular dynamics simulations

Surface and Colloid Science ◽

10.1007/b97086 ◽

2004 ◽

pp. 81-85 ◽

Author(s):

N. H. Moreira ◽

M. S. Skaf

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Characterization ◽

Liquid Interface ◽

Dynamics Simulations

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Vapor–liquid equilibria in the binary mixtures of N-butylpyridinium hexafluorophophate and bis(trifluoromethanesulfonyl)imide ionic liquids with acetone: Molecular dynamics simulations

Fluid Phase Equilibria ◽

10.1016/j.fluid.2016.03.015 ◽

2016 ◽

Vol 419 ◽

pp. 75-83 ◽

Author(s):

Vitaly V. Chaban

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Binary Mixtures ◽

Vapor Liquid Equilibria ◽

Dynamics Simulations ◽

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Dissolution process at solid/liquid interface in nanometric metallic multilayers: Molecular dynamics simulations versus diffusion modeling

Acta Materialia ◽

10.1016/j.actamat.2015.07.076 ◽

2015 ◽

Vol 99 ◽

pp. 363-372 ◽

Author(s):

V. Turlo ◽

O. Politano ◽

F. Baras

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Interface ◽

Dissolution Process ◽

Diffusion Modeling ◽

Metallic Multilayers ◽

Dynamics Simulations ◽

Solid Liquid Interface ◽

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