Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures |
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Authors: | Warshavsky Vadim B Song Xueyu |
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Institution: | Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA. |
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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 thermodynamic perturbation 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-liquid phase diagrams of HS and LJ binary mixtures are in good agreement with the corresponding ones from computer simulations. |
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