Fluctuation-based computer calculation of partial molar properties. I. Molecular dynamics simulation of constant volume fluctuations

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Abstract

Partial molar volumes, energies, and enthalpies are calculated via the (N,U,V) molecular dynamics implementation of their corresponding operational definitions in terms of constant volume fluctuations. The method is exact for the former property but only approximate for the latter two. The partial molar volume operational definition satisfies Euler's homogeneous function theorem identically. The corresponding energy definition is based upon a differential equation and does not, therefore, satisfy the homogeneity constraint identically. A numerically unimportant but conceptually profound correction to the recently derived partial molar energy operational definition is incorporated and its theoretical implications discussed.

Original languageEnglish (US)
Pages (from-to)7126-7137
Number of pages12
JournalThe Journal of chemical physics
Volume86
Issue number12
DOIs
StatePublished - 1986

All Science Journal Classification (ASJC) codes

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

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