Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics
A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA) coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coef...
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Brazilian Society of Chemical Engineering
1999-01-01
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doaj-1fbfa450565943d5b168edadc44a377a2020-11-24T20:54:24ZengBrazilian Society of Chemical EngineeringBrazilian Journal of Chemical Engineering0104-66321678-43831999-01-01163319329Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamicsCOELHO L. A. F.OLIVEIRA J. V.TAVARES F. W.A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA) coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66321999000300010Smooth-sphere theoryself-diffusion coefficientmolecular dynamics |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
COELHO L. A. F. OLIVEIRA J. V. TAVARES F. W. |
spellingShingle |
COELHO L. A. F. OLIVEIRA J. V. TAVARES F. W. Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics Brazilian Journal of Chemical Engineering Smooth-sphere theory self-diffusion coefficient molecular dynamics |
author_facet |
COELHO L. A. F. OLIVEIRA J. V. TAVARES F. W. |
author_sort |
COELHO L. A. F. |
title |
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics |
title_short |
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics |
title_full |
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics |
title_fullStr |
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics |
title_full_unstemmed |
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics |
title_sort |
dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics |
publisher |
Brazilian Society of Chemical Engineering |
series |
Brazilian Journal of Chemical Engineering |
issn |
0104-6632 1678-4383 |
publishDate |
1999-01-01 |
description |
A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA) coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances. |
topic |
Smooth-sphere theory self-diffusion coefficient molecular dynamics |
url |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66321999000300010 |
work_keys_str_mv |
AT coelholaf densefluidselfdiffusioncoefficientcalculationsusingperturbationtheoryandmoleculardynamics AT oliveirajv densefluidselfdiffusioncoefficientcalculationsusingperturbationtheoryandmoleculardynamics AT tavaresfw densefluidselfdiffusioncoefficientcalculationsusingperturbationtheoryandmoleculardynamics |
_version_ |
1716794623580438528 |