Direct entropy calculation from computer simulation of liquids

A. Baranyai, Denis J. Evans

Research output: Contribution to journalArticle

288 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 - 1989

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computerized simulation
entropy
liquids
expansion

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Atomic and Molecular Physics, and Optics

Cite this

Direct entropy calculation from computer simulation of liquids. / Baranyai, A.; Evans, Denis J.

In: Physical Review A, Vol. 40, No. 7, 1989, p. 3817-3822.

Research output: Contribution to journalArticle

Baranyai, A. ; Evans, Denis J. / Direct entropy calculation from computer simulation of liquids. In: Physical Review A. 1989 ; Vol. 40, No. 7. pp. 3817-3822.
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