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Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model

  • SUNY Buffalo

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

Virial coefficients up to B8 are calculated for the soft-sphere model, φ = ε(σ/r)n with exponents n = 12, 9 and 6. It is demonstrated that for n = 12, the virial series truncated at B8 describes well the equation of state (EOS) of the fluid phase up to the freezing density, while for n = 9 and 6 the series departs from the correct behaviour for densities of 75% and 18% of the freezing density, respectively. For these cases Padé approximants provide a much improved description of the equation of state at high density. The EOS for these different exponent-n values are further improved by a one-parameter fit of each to corresponding simulation data, using a form consistent with the known virial coefficients. Fluid-solid coexistence properties are evaluated and the results are in reasonably good agreement with the more-recent literature values.

Original languageEnglish
Pages (from-to)123-132
Number of pages10
JournalMolecular Physics
Volume109
Issue number1
DOIs
StatePublished - Jan 10 2011

Keywords

  • Mayer sampling Monte Carlo
  • Padé approximation
  • soft sphere
  • transition properties
  • virial equation of state

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