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    Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

    Access Status
    Fulltext not available
    Authors
    Fan, Chunyan
    Do, D.
    Nicholson, D.
    Ustinov, E.
    Date
    2014
    Type
    Journal Article
    
    Metadata
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    Citation
    Fan, C. and Do, D. and Nicholson, D. and Ustinov, E. 2014. Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation. Molecular Physics. 112 (1): pp. 60-73.
    Source Title
    Molecular Physics
    DOI
    10.1080/00268976.2013.798696
    ISSN
    0026-8976
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/55315
    Collection
    • Curtin Research Publications
    Abstract

    We present a method based on kinetic Monte Carlo (kMC) to determine the chemical potential, Helmholtz free energy and entropy of a fluid within the course of a simulation. The procedure requires no recourse to auxiliary methods to determine the chemical potential, such as the implementation of a Widom scheme in Metropolis Monte Carlo simulations, as it is determined within the course of the simulation. The equation for chemical potential is proved, for the first time in the literature, to have a direct connection with inverse Widom potential theory in using real molecules rather than ghost molecules. We illustrate this new procedure by several examples, including fluid argon and adsorption of argon as a non-uniform fluid on a graphite surface and in slit pores. © 2014 © 2013 Taylor & Francis.

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