Fundamental Measure Density Functional Theory Studies on the Freezing of Binary Hard-Sphere and Lennard-Jones Mixtures

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2008-01-01
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Warshavsky, Vadim
Song, Xueyu
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Ames National LaboratoryChemistry
Abstract

Free energies and correlation functions of liquid and solid hard-sphere (HS) mixtures are calculated using the fundamental measure density functional theory. Using the thermodynamicperturbation theory the free energies of solid and liquid Lennard-Jones (LJ) mixtures are obtained from correlation functions of HS systems within a single theoretical approach. The resulting azeotrope- and spindle-type solid-liquidphase diagrams of HS and LJ binary mixtures are in good agreement with the corresponding ones from computer simulations.

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The following article appeared in Journal of Chemical Physics 129 (2008): 034506, and may be found at doi:10.1063/1.2953329.

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Tue Jan 01 00:00:00 UTC 2008
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