Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics

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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Bibliographic Details
Main Authors: COELHO L. A. F., OLIVEIRA J. V., TAVARES F. W.
Format: Article
Language:English
Published: Brazilian Society of Chemical Engineering 1999-01-01
Series:Brazilian Journal of Chemical Engineering
Subjects:
Smooth-sphere theory
self-diffusion coefficient
molecular dynamics
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66321999000300010
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spelling 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
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