Diffusion coefficients of small gas molecules in amorphous cis-1,4-polybutadiene estimated by molecular dynamics simulations

M. Meunier

doi:10.1063/1.2049274

Diffusion coefficients of small gas molecules in amorphous cis-1,4-polybutadiene estimated by molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.2049274 ◽

2005 ◽

Vol 123 (13) ◽

pp. 134906 ◽

Cited By ~ 69

Author(s):

M. Meunier

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Gas Molecules ◽

Dynamics Simulations

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Diffusion coefficients of penetrant gases in polyisobutylene can be calculated correctly by molecular-dynamics simulations

Macromolecules ◽

10.1021/ma00050a054 ◽

1992 ◽

Vol 25 (24) ◽

pp. 6722-6724 ◽

Cited By ~ 61

Author(s):

Florian Mueller-Plathe ◽

Stephen C. Rogers ◽

Wilfred F. Van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Dynamics Simulations

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van der Waals parameters of inert, polar and non-polar gas molecules obtained from atomistic molecular dynamics simulations

Journal of Physics Conference Series ◽

10.1088/1742-6596/1380/1/012094 ◽

2019 ◽

Vol 1380 ◽

pp. 012094

Author(s):

Akarachai Saeteaw ◽

Nuttawat Sawang ◽

Thana Sutthibutpong

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Van Der Waals ◽

Gas Molecules ◽

Dynamics Simulations

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System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

The Journal of Chemical Physics ◽

10.1063/1.4960776 ◽

2016 ◽

Vol 145 (7) ◽

pp. 074109 ◽

Cited By ~ 38

Author(s):

Othonas A. Moultos ◽

Yong Zhang ◽

Ioannis N. Tsimpanogiannis ◽

Ioannis G. Economou ◽

Edward J. Maginn

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

System Size ◽

Poly Ethylene Glycol ◽

Self Diffusion ◽

Poly Ethylene ◽

Dynamics Simulations

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Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields

Fluid Phase Equilibria ◽

10.1016/j.fluid.2019.112257 ◽

2019 ◽

Vol 502 ◽

pp. 112257 ◽

Cited By ~ 4

Author(s):

Ubaya A. Higgoda ◽

Chathura J. Kankanamge ◽

Robert Hellmann ◽

Thomas M. Koller ◽

Andreas P. Fröba

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Binary Fluid ◽

Fluid Mixtures ◽

Dynamics Simulations ◽

Binary Fluid Mixtures ◽

Methane Carbon

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Analysis of two common algorithms to compute self-diffusion coefficients in infinite dilution from molecular dynamics simulations and application to n-alkanes (C1 to C35) in water

Fluid Phase Equilibria ◽

10.1016/j.fluid.2018.12.018 ◽

2019 ◽

Vol 485 ◽

pp. 211-219 ◽

Cited By ~ 1

Author(s):

Christoph Kirse ◽

Moritz Kindlein ◽

Frederik Luxenburger ◽

Ekaterina Elts ◽

Heiko Briesen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Infinite Dilution ◽

Self Diffusion ◽

Dynamics Simulations

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Calculation of diffusion coefficients of pesticides by employing molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117106 ◽

2021 ◽

pp. 117106

Author(s):

J.R.C. Santos ◽

P.E. Abreu ◽

J.M.C. Marques

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Dynamics Simulations

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Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressure

The Journal of Chemical Physics ◽

10.1063/5.0008316 ◽

2020 ◽

Vol 153 (2) ◽

pp. 021101 ◽

Cited By ~ 4

Author(s):

Sören von Bülow ◽

Jakob Tómas Bullerjahn ◽

Gerhard Hummer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Constant Pressure ◽

Systematic Errors ◽

Long Time ◽

Dynamics Simulations

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Calculations of shear viscosity, electric conductivity and diffusion coefficients of aqueous sodium perchlorate solutions from molecular dynamics simulations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.06.002 ◽

2016 ◽

Vol 1090 ◽

pp. 52-57 ◽

Cited By ~ 5

Author(s):

Krzysztof Nieszporek ◽

Jolanta Nieszporek ◽

Magdalena Trojak

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Electric Conductivity ◽

Shear Viscosity ◽

Diffusion Coefficients ◽

Sodium Perchlorate ◽

Aqueous Sodium ◽

Dynamics Simulations ◽

And Diffusion

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Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations

Industrial & Engineering Chemistry Research ◽

10.1021/ie301009v ◽

2012 ◽

Vol 51 (30) ◽

pp. 10247-10258 ◽

Cited By ~ 51

Author(s):

Xin Liu ◽

Ana Martín-Calvo ◽

Erin McGarrity ◽

Sondre K. Schnell ◽

Sofía Calero ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Ternary Liquid Systems ◽

Liquid Systems ◽

Dynamics Simulations

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Variation and decomposition of the partial molar volume of small gas molecules in different organic solvents derived from molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.4854135 ◽

2013 ◽

Vol 139 (24) ◽

pp. 244506 ◽

Cited By ~ 4

Author(s):

Marco Klähn ◽

Alistair Martin ◽

Daniel W. Cheong ◽

Marc V. Garland

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molar Volume ◽

Organic Solvents ◽

Partial Molar Volume ◽

Gas Molecules ◽

Dynamics Simulations

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