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

1992 ◽  
Vol 25 (24) ◽  
pp. 6722-6724 ◽  
Author(s):  
Florian Mueller-Plathe ◽  
Stephen C. Rogers ◽  
Wilfred F. Van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Dynamics Simulations

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

2012 ◽  
Vol 51 (30) ◽  
pp. 10247-10258 ◽  
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

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

2015 ◽  
Vol 17 (3) ◽  
pp. 1943-1948 ◽  
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.

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