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

Jesse L. Kern | Zendy; Brian B. Laird | Zendy

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

Author(s) -

Jesse L. Kern,

Brian B. Laird

Publication year - 2014

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4858433

Subject(s) - atomic packing factor , binary number , planar , hard spheres , density functional theory , thermodynamics , molecular dynamics , sphere packing , materials science , measure (data warehouse) , particle (ecology) , gibbs free energy , function (biology) , radial distribution function , physics , statistical physics , chemistry , mathematics , crystallography , quantum mechanics , computer graphics (images) , arithmetic , oceanography , database , evolutionary biology , biology , computer science , composite material , geology

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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