Density functional theory for hard-sphere mixtures: the White Bear version mark II
Hendrik Hansen-Goos,Roland Roth +1 more
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A new density functional for hard-sphere mixtures which is based on a recent mixture extension of the Carnahan-Starling equation of state is derived, which improves upon consistency with an exact scaled-particle theory relation in the case of the pure fluid.Abstract:
In the spirit of the White Bear version of fundamental measure theory we derive a new density functional for hard-sphere mixtures which is based on a recent mixture extension of the Carnahan-Starling equation of state. In addition to the capability to predict inhomogeneous density distributions very accurately, like the original White Bear version, the new functional improves upon consistency with an exact scaled-particle theory relation in the case of the pure fluid. We examine consistency in detail within the context of morphological thermodynamics. Interestingly, for the pure fluid the degree of consistency of the new version is not only higher than for the original White Bear version but also higher than for Rosenfeld's original fundamental measure theory.read more
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Density Functional Theories of Hard Particle Systems
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References
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TL;DR: In this article, an equation of state is proposed for the mixture of hard spheres based on an averaging process over the two results of the solution of the Percus-Yevick integral equation.
Journal ArticleDOI
Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing
TL;DR: A free-energy density functional for the inhomogeneous hard-sphere fluid mixture is derived from general basic considerations and yields explicit analytic expressions for the high-order direct correlation functions of the uniform fluid.