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 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.
| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Brazilian Society of Chemical Engineering
1999
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66321999000300010 |
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