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

Journal Article · Fri Jul 18 00:00:00 EDT 2008 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2953329· OSTI ID:965381

Warshavsky, Vadim B; Song, Xueyu

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.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-07CH11358
• OSTI ID: 965381
• Report Number(s): IS-J 7358
• Journal Information: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Journal Issue: 3 Vol. 129; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AZEOTROPE
BINARY MIXTURES
COMPUTERIZED SIMULATION
CORRELATION FUNCTIONS
FREEZING
FUNCTIONALS
MIXTURES
PERTURBATION THEORY
PHASE DIAGRAMS
THERMODYNAMICS