Systematic investigation of theories of transport in the Lennard-Jones fluid

Kippi M. Dyer, B. M. Pettitt, George Stell

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Abstract

Three kinetic theories of transport are investigated for the single-species Lennard-Jones model fluid. Transport coefficients, including diffusion, shear, and bulk viscosity, are calculated from these theories for the Lennard-Jones fluid across the fluid regions of the phase diagram. The results are systematically compared against simulation. It is found that for each transport property considered, there is at least one theoretical result based on approximations that have been systematically derived from a first-principles starting point that is quantitatively useful over a wide range of densities and temperatures. To the authors' knowledge, this article constitutes the first such compendium of results for the Lennard-Jones model fluid that has been assembled.

Original languageEnglish (US)
Article number034502
JournalJournal of Chemical Physics
Volume126
Issue number3
DOIs
StatePublished - Jan 29 2007
Externally publishedYes

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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