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.
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
Copyright Date
2001
Language
en
File Format
application/pdf
Recommended Citation
Woo, Hyung-June and Song, Xueyu, "Self-Consistent Theory of Orientational Order and Fluid–Solid Equilibria in Weakly Anisotropic Fluids" (2002). Chemistry Publications. 869.
https://lib.dr.iastate.edu/chem_pubs/869
Comments
The following article appeared in Journal of Chemical Physics 116 (2002): 4587, doi:10.1063/1.1452111.