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Exact on-event expressions for discrete potential systems

Bannerman, Marcus N. and Lue, Leo (2010) Exact on-event expressions for discrete potential systems. Journal of Chemical Physics, 133 (12). p. 124506. ISSN 0021-9606

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    Abstract

    The properties of systems composed of atoms interacting though discrete potentials are dictated by a series of events which occur between pairs of atoms. There are only four basic event types for pairwise discrete potentials and the square-well/shoulder systems studied here exhibit them all. Closed analytical expressions are derived for the on-event kinetic energy distribution functions for an atom, which are distinct from the Maxwell-Boltzmann distribution function. Exact expressions are derived that directly relate the pressure and temperature of equilibrium discrete potential systems to the rates of each type of event. The pressure can be determined from knowledge of only the rate of core and bounce events. The temperature is given by the ratio of the number of bounce events to the number of disassociation/association events. All these expressions are validated with event-driven molecular dynamics simulations and agree with the data within the statistical precision of the simulations.

    Item type: Article
    ID code: 27994
    Keywords: association, atom-atom collisions, dissociation, molecular dynamics method, potential energy functions, statistical mechanics, Physical and theoretical chemistry, Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry
    Subjects: Science > Chemistry > Physical and theoretical chemistry
    Science > Physics
    Department: Faculty of Engineering > Chemical and Process Engineering
    Related URLs:
    Depositing user: Dr Leo Lue
    Date Deposited: 11 May 2011 16:39
    Last modified: 27 Mar 2014 18:23
    URI: http://strathprints.strath.ac.uk/id/eprint/27994

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