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Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wall
Kern, Jesse Laird, Brian Bostian
Kern, Jesse
Laird, Brian Bostian
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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.
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This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/140/2/10.1063/1.4858433
Date
2014-01-08
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American Institute of Physics
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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