Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2002

Journal or Book Title

Journal of Chemical Physics

Volume

116

Issue

11

First Page

4587

Last Page

4596

DOI

10.1063/1.1452111

Abstract

A theoretical method of studying the effect of weak shape anisotropy on the freezing properties of classical fluids is discussed. A choice of an appropriate reference isotropic potential for a given general anisotropic model leads to the separation of the free energy into the part due to lattice formation, and the orientational correction. The reference free energy is calculated by applying the density functional theory. The anisotropic contribution to the free energy is treated by a self-consistent theory of orientational order. As an application, fluid–solid equilibria in the hard dumbbell model are considered. For the plastic crystal and the orientationally ordered phases of the hard dumbbell model, appropriate choices are made for the isotropic reference potential, density functional method is applied, and the resulting translational distribution of the molecular centers are utilized in the self-consistent calculation of the orientational ordering in the solid. The results obtained for the hard dumbbell fluids with various anisotropies are compared with the existing simulation data.

Comments

The following article appeared in Journal of Chemical Physics 116 (2002): 4587, doi:10.1063/1.1452111.

Rights

Copyright 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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