Molecular dynamics simulations to compute diffusion coefficients of gases into polydimethylsiloxane and poly{(1,5- naphthalene)-co-[1,4-durene-2,2′-bis(3,4-dicarboxyl phenyl)hexafluoropropane diimide]}

Sheetal S Jawalkar; Tejraj M Aminabhavi

doi:10.1002/pi.2226

Molecular dynamics simulations to compute diffusion coefficients of gases into polydimethylsiloxane and poly{(1,5- naphthalene)-co-[1,4-durene-2,2′-bis(3,4-dicarboxyl phenyl)hexafluoropropane diimide]}

Polymer International ◽

10.1002/pi.2226 ◽

2007 ◽

Vol 56 (7) ◽

pp. 928-934 ◽

Cited By ~ 26

Author(s):

Sheetal S Jawalkar ◽

Tejraj M Aminabhavi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Dynamics Simulations

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

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

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

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

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

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

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

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

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

Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04898a ◽

2015 ◽

Vol 17 (3) ◽

pp. 1943-1948 ◽

Cited By ~ 18

Author(s):

A. J. O'Malley ◽

C. R. A. Catlow

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Close Agreement ◽

State Of The Art ◽

Elastic Neutron ◽

Temperature Range ◽

Elastic Neutron Scattering ◽

Dynamics Simulations

The diffusion of longer n-alkanes (n-C8–n-C16) in silicalite was studied using molecular dynamics simulations in the temperature range of 300–400 K. A close agreement is found with previous quasi-elastic neutron scattering studies for both calculated diffusion coefficients and activation energies.