Direct entropy calculation from computer simulation of liquids

Andras Baranyai and Denis J. Evans
Phys. Rev. A 40, 3817 – Published 1 October 1989
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Abstract

We develop and test a direct method for computing two-particle excess entropies in the canonical ensemble. The method is based on a systematic expansion of the entropy into one-body, two-body, three-body, etc., contributions. Unlike earlier canonical ensemble methods the resulting expressions for the entropy are local. It is shown that, at liquid densities, the three-body (and higher) terms are small but not negligible. The largest discrepancies are found at intermediate densities.

  • Received 8 June 1989

DOI:https://doi.org/10.1103/PhysRevA.40.3817

©1989 American Physical Society

Authors & Affiliations

Andras Baranyai and Denis J. Evans

  • Australian National University, Research School of Chemistry, GPO Box 4, Canberra, Australian Capital Territory 2601, Australia

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Issue

Vol. 40, Iss. 7 — October 1989

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