Computer simulation of liquids and liquid crystals

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

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Monte Carlo simulations of a variety of hard-particle liquids and liquid mixtures have been conducted in the isotropic liquid region of the phase diagram. The position- and orientation-dependent pairwise structure is computed and the results are compared with integral equation theories, allowing us to examine the closure relations, and evaluate their accuracy, in a direct fashion. The equation of state and stability properties of these phases relative to the nematic liquid crystal phase, are also discussed. © 2008 Elsevier B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)61-65
    Number of pages4
    JournalComputer Physics Communications
    Volume179
    Issue number1-3
    DOIs
    Publication statusPublished - Jul 2008

    Keywords

    • Bridge function
    • Integral equations
    • Molecular simulation
    • Monte Carlo

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