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Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures

TitleFundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures
Publication TypeJournal Article
Year of Publication2008
AuthorsWarshavsky VB, Song XY
Journal TitleJournal of Chemical Physics
Volume129
Pages034506
Date PublishedJul
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberISI:000257840700021
Keywordscoexistence, COMPONENT, DIAGRAMS, FLUID MIXTURES, perturbation-theory, PHASE-EQUILIBRIUM, PROPERTIES, SIMPLE LIQUIDS, simulation, systems, THERMODYNAMIC
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. (C) 2008 American Institute of Physics.
DOI10.1063/1.2953329
Alternate JournalJ. Chem. Phys.