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    The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour-liquid equilibria and surface adsorption of argon

    Access Status
    Fulltext not available
    Authors
    Fan, Chunyan
    Do, D.
    Nicholson, D.
    Date
    2012
    Type
    Journal Article
    
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    Citation
    Fan, C. and Do, D. and Nicholson, D. 2012. The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour-liquid equilibria and surface adsorption of argon. Molecular Simulation. 38 (12): pp. 1001-1009.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927022.2012.682280
    ISSN
    0892-7022
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/55432
    Collection
    • Curtin Research Publications
    Abstract

    Recently, kinetic Monte Carlo (kMC) simulation has been successfully applied to describe bulk fluid behaviour, vapour-liquid equilibrium and adsorption on a graphite surface [Ustinov and Do, J. Colloid Interf. Sci. 366(1) (2012), pp. 216-223] . Its advantage over Metropolis-MC lies in the excellent sampling of the energy space for the direct determination of the chemical potential. In this paper, we address the mechanics of the displacement of a particle, which is the only step in kMC. By invoking the mean free path (MFP) concept and the average travel distance, we establish the connection between the particle sampling of the volume space and the distance of travel of the particle related to the MFP through the Beer-Lambert law. We apply this procedure to vapour-liquid equilibrium in bulk fluid argon and to adsorption of argon on a graphite surface, and demonstrate that the results are entirely consistent with previous simulations. © 2012 Copyright Taylor and Francis Group, LLC.

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