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Phase behavior of polydisperse spheres: Simulation strategies and an application to the freezing transition


Reference:

Wilding, N. B. and Sollich, P., 2010. Phase behavior of polydisperse spheres: Simulation strategies and an application to the freezing transition. Journal of Chemical Physics, 133 (22), 224102.

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    Official URL:

    http://dx.doi.org/10.1063/1.3510534

    Abstract

    The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely, dealing correctly with particle size fractionation between coexisting phases, is set out in the context of a critique of previous simulation work on such systems. Specialized Monte Carlo simulation techniques and moment free energy method calculations, capable of treating fractionation exactly, are then described and deployed to study the fluid-solid transition of an assembly of repulsive spherical particles described by a top-hat "parent" distribution of particle sizes. The cloud curve delineating the solid-fluid coexistence region is mapped as a function of the degree of polydispersity delta, and the properties of the incipient "shadow" phases are presented. The coexistence region is found to shift to higher densities as d increases, but does not exhibit the sharp narrowing predicted by many theories and some simulations.

    Details

    Item Type Articles
    CreatorsWilding, N. B.and Sollich, P.
    DOI10.1063/1.3510534
    DepartmentsFaculty of Science > Physics
    Publisher StatementWilding_JCP_2010_133_224102.pdf: Copyright 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in: Wilding, N. B. and Sollich, P., 2010. Phase behavior of polydisperse spheres: Simulation strategies and an application to the freezing transition. Journal of Chemical Physics, 133 (22), 224102. It may be found at http://dx.doi.org/10.1063/1.3510534
    RefereedYes
    StatusPublished
    ID Code22608

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