Thermodynamic functions as correlation-function integrals

Kenichiro Koga, B. Widom

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Expressions of some thermodynamic functions as correlation-function integrals, such as the Ornstein-Zernike integral, the Kirkwood-Buff integrals, and the integral formulas for virial coefficients, are recalled. It is noted, as has been remarked before, that the choice of molecular centers from which intermolecular distances are measured is arbitrary and that different choices lead to different forms of the correlation functions but that the integrals must be independent of those choices. This is illustrated with the second virial coefficients of hard spheres in one, two, and three dimensions, with that of gaseous propane in three dimensions, and with computer simulations of the pair correlations in water and in a dilute aqueous solution of propane.

Original languageEnglish
Article number114504
JournalThe Journal of Chemical Physics
Volume138
Issue number11
DOIs
Publication statusPublished - Mar 21 2013

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Propane
Thermodynamics
thermodynamics
virial coefficients
propane
Water
Computer simulation
computerized simulation
aqueous solutions
water

ASJC Scopus subject areas

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

Cite this

Thermodynamic functions as correlation-function integrals. / Koga, Kenichiro; Widom, B.

In: The Journal of Chemical Physics, Vol. 138, No. 11, 114504, 21.03.2013.

Research output: Contribution to journalArticle

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