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arXiv · 1108.6166

Density functional for ternary non-additive hard sphere mixtures

Matthias Schmidt
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Abstract

Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the previously given theory for binary non-additive mixtures. The diagrammatic structure of the spatial integrals in both functionals is of star-like (or tree-like) topology. The ternary diagrams possess a higher degree of complexity than the binary diagrams. Results for partial pair correlation functions, obtained via the Ornstein-Zernike route from the second functional derivatives of the excess free energy functional, agree well with Monte Carlo simulation data.

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Matthias Schmidt. 2011-09-27. Density functional for ternary non-additive hard sphere mixtures. https://doi.org/10.1088/0953-8984%2F23%2F41%2F415101

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