Fluctuation-based computer calculation of partial molar properties. II. A numerically accurate method for the determination of partial molar energies and enthalpies

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Abstract

A new operational definition of the partial molar energy is derived invoking the grand canonical ensemble formalism. This expression, used in conjunction with the fluctuation-explicit form of the Kirkwood-Buff relation for partial molar volumes, allows the accurate computer calculation of all mechanical partial molar properties in a multicomponent system. The method satisfies two independent consistency checks. Property values for all components in a mixture are obtained simultaneously, and the length of a simulation is independent of the number of species in the system.

Original languageEnglish (US)
Pages (from-to)2681-2684
Number of pages4
JournalThe Journal of chemical physics
Volume88
Issue number4
DOIs
StatePublished - Jan 1 1988

All Science Journal Classification (ASJC) codes

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

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