Comparative study of the determination of thermodynamic properties of methane based on the Peng-Robinson equation of state and the molecular dynamics simulations

Proceedings of OilGasScientificResearchProjects Institute SOCAR ◽

10.5510/ogp20180200348 ◽

2018 ◽

pp. 33-40 ◽

Author(s):

V.L. Malyshev ◽

◽

E.F. Moiseeva ◽

Yu.V. Kalinovsky ◽

◽

...

Keyword(s):

Molecular Dynamics ◽

Equation Of State ◽

Thermodynamic Properties ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Robinson Equation

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Calculations of the potential of mean force from molecular dynamics simulations using different methodologies: an application to the determination of the binding thermodynamic properties of an ion pair

Molecular Physics ◽

10.1080/00268970601027387 ◽

2006 ◽

Vol 104 (22-24) ◽

pp. 3787-3799 ◽

Author(s):

Aziz Ghoufi ◽

Patrice Malfreyt

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Molecular Dynamics Simulations ◽

Ion Pair ◽

Potential Of Mean Force ◽

Dynamics Simulations

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Construction of a phase diagram for binary helium-methane mixture using Peng-Robinson equation of state and the molecular dynamics simulations

10.1063/5.0035447 ◽

2020 ◽

Author(s):

Victor L. Malyshev ◽

Elena F. Moiseeva

Keyword(s):

Molecular Dynamics ◽

Phase Diagram ◽

Equation Of State ◽

Molecular Dynamics Simulations ◽

Methane Mixture ◽

Dynamics Simulations ◽

Robinson Equation

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Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2021.160336 ◽

2021 ◽

pp. 160336

Author(s):

Jianli Zhou ◽

Zhenjun Jiao ◽

Jin Zhang ◽

Zheng Zhong

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Single Crystal ◽

Molecular Dynamics Simulations ◽

Yttria Stabilized Zirconia ◽

Stabilized Zirconia ◽

Dynamics Simulations

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Comparative Study of Force Fields for Molecular Dynamics Simulations of α-Glycine Crystal Growth from Solution

Crystal Growth & Design ◽

10.1021/cg100906s ◽

2010 ◽

Vol 10 (12) ◽

pp. 5146-5158 ◽

Author(s):

Daniel W. Cheong ◽

Yi Di Boon

Keyword(s):

Molecular Dynamics ◽

Crystal Growth ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Force Fields ◽

Growth From Solution ◽

Dynamics Simulations

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Determination of Membrane-Insertion Free Energies by Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2012.01.021 ◽

2012 ◽

Vol 102 (4) ◽

pp. 795-801 ◽

Author(s):

James Gumbart ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Membrane Insertion ◽

Free Energies ◽

Dynamics Simulations

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Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3253685 ◽

2009 ◽

Vol 131 (16) ◽

pp. 164705 ◽

Author(s):

Alan E. van Giessen ◽

Edgar M. Blokhuis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Direct Determination ◽

Liquid Drops ◽

Tolman Length ◽

Dynamics Simulations

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The Determination of Vibrational Frequencies in H-Bonded Liquids from Molecular Dynamics Simulations

Interactions of Water in Ionic and Nonionic Hydrates ◽

10.1007/978-3-642-72701-6_2 ◽

1987 ◽

pp. 23-26 ◽

Author(s):

Philippe Bopp

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Frequencies ◽

Dynamics Simulations

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A comparative study on enhancement of mechanical and tribological properties of nitrile rubber composites reinforced by different functionalized graphene sheets: Molecular dynamics simulations

Polymer Composites ◽

10.1002/pc.25819 ◽

2020 ◽

Author(s):

Jianzheng Cui ◽

Jing Zhao ◽

Shijie Wang ◽

Yunlong Li

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Tribological Properties ◽

Nitrile Rubber ◽

Graphene Sheets ◽

Functionalized Graphene ◽

Rubber Composites ◽

Mechanical And Tribological Properties ◽

Dynamics Simulations

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Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2008.11.044 ◽

2009 ◽

Vol 467 (4-6) ◽

pp. 417-423 ◽

Author(s):

Yoshio Okiyama ◽

Hirofumi Watanabe ◽

Kaori Fukuzawa ◽

Tatsuya Nakano ◽

Yuji Mochizuki ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Orbital ◽

Force Fields ◽

Orbital Method ◽

Atomic Charges ◽

Molecular Orbital Method ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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ChemInform Abstract: Improved Molecular Dynamics Simulations for the Determination of Peptide Structures

10.1002/chin.199349293 ◽

2010 ◽

Vol 24 (49) ◽

pp. no-no

Author(s):

D. F. MIERKE ◽

H. KESSLER

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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