Direct entropy calculation from computer simulation of liquids

Andras Baranyai, Denis J. Evans

Research output: Contribution to journalArticle

300 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)3817-3822
Number of pages6
JournalPhysical Review A
Volume40
Issue number7
DOIs
Publication statusPublished - Jan 1 1989

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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