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

Volume: 16, Issue: 3, Pages: 319 - 329
Published: Sep 1, 1999
Abstract
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...
Paper Details
Title
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics
Published Date
Sep 1, 1999
Volume
16
Issue
3
Pages
319 - 329
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