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

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Cheung, David and Anton, Lucian and Allen, Michael P. and Masters, Andrew J. (2006) Structure of molecular liquids : cavity and bridge functions of the hard spheroid fluid. Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 73 (6). 061204. ISSN 2470-0053 (https://doi.org/10.1103/PhysRevE.73.061204)

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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.

  • Item type:Article
    ID code:43528
    Dates:
    Date
    Event
    June 2006
    Published
    28 June 2006
    Published Online
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:22 Apr 2013 10:28
    Last modified:11 Nov 2024 10:23
    URI:https://strathprints.strath.ac.uk/id/eprint/43528
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