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

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Issue Date
2014-01-08Author
Kern, Jesse
Laird, Brian Bostian
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
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
ISSN
0021-9606Collections
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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