Free volume in the hard sphere liquid

S. Sastry, T. M. Truskett, P. G. Debenedetti, S. Torquato, F. H. Stillinger

Research output: Contribution to journalArticle

96 Scopus citations

Abstract

A method is developed for the efficient calculation of free volumes and corresponding surface areas in the hard sphere system by extending a previous method for calculating, exactly, cavity volumes in sphere packings. This method is used for the first time to evaluate the free-volume distribution of the hard sphere liquid over a range of densities near the freezing transition. From the distribution of free volumes, the equation of state can be obtained from a purely geometric analysis, which permits the calculation of pressure in Monte Carlo simulations where the dynamic definition cannot be employed. Furthermore, the cavity-volume distributions are obtained indirectly from the free-volume distributions in a density range where direct measurement is inadequate. Direct measurement of the first moment of the cavity-volume distribution makes it possible to calculate the chemical potential in the vicinity of the freezing transition.

Original languageEnglish (US)
Pages (from-to)289-297
Number of pages9
JournalMolecular Physics
Volume95
Issue number2
DOIs
StatePublished - Oct 1998

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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