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    Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wall

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    Laird_et_al_Calculation.pdf (1.024Mb)
    Issue Date
    2014-01-08
    Author
    Kern, Jesse
    Laird, Brian Bostian
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    Using molecular-dynamics simulation and Gibbs-Cahn Integration, we calculate the interfacial free energy γ of a binary hard-sphere fluid mixture at a structureless, planar hard wall. The calculation is performed as a function of packing fraction (density) for several values of the diameter ratio α = σ2/σ1, where σ1 and σ2 are the diameters of the two particle types in the mixture. Our results are compared to those obtained from the bulk version of the White Bear Mark II (WBII) classical density-functional theory, which is a modification of the Fundamental-Measure Theory of Rosenfeld. The WBII bulk theory is shown to be in very good agreement with the simulation results, with significant deviation only at the very highest packing fractions.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/140/2/10.1063/1.4858433
    URI
    http://hdl.handle.net/1808/14467
    DOI
    https://doi.org/10.1063/1.4858433
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Kern, Laird. (2013). Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wall. Journal of Chemical Physics 140(24703):24703. http://www.dx.doi.org/10.1063/1.4858433

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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