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
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Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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1880-present

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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 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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