Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid

David Cheung, Lucian Anton, Michael P. Allen, Andrew J. Masters

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.
Original languageEnglish
Article number061204
Number of pages10
JournalPhysical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume73
Issue number6
Early online date28 Jun 2006
DOIs
Publication statusPublished - Jun 2006

Keywords

  • molecular liquids
  • Monte Carlo simulations
  • bridge function

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