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

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

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 - 1988

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Fluctuation-based computer calculation of partial molar properties. II. A numerically accurate method for the determination of partial molar energies and enthalpies'. Together they form a unique fingerprint.

Cite this