Molecular dynamical calculations of the transport properties of a square-well fluid

J.P.J. Michels and N.J. Trappeniers

Physica A: Statistical Mechanics and its Applications, 1982, vol. 116, issue 3, 516-525

Abstract: The diffusivity of a system, consisting of square-well molecules, has been determined by means of the dynamical computer simulation technique. The calculations offer a systematic investigation of the diffusivity covering almost the whole fluid region. It is found that at low and intermediate densities, the addition of a square negative potential on hard spheres lowers the diffusion coefficient but that at high densities, an increase can also be found, depending on the choice of the potential parameters. A negative first-order and a positive second-order density dependence of the product of density and diffusion coefficient has been found, which is in qualitative correspondence with results of real experiments.

Date: 1982
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Citations: View citations in EconPapers (2)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:116:y:1982:i:3:p:516-525

DOI: 10.1016/0378-4371(82)90174-1

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