Cheung, David L., Anton, Lucian, Allen, Michael P. and Masters, Andrew J.. (2006) Structure of molecular liquids: Cavity and bridge functions of the hard spheroid fluid. PHYSICAL REVIEW E, 73 (6 Part 1). -. ISSN 1539-3755

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Abstract

We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Journal or Publication Title:	PHYSICAL REVIEW E
Publisher:	AMERICAN PHYSICAL SOC
ISSN:	1539-3755
Date:	June 2006
Volume:	73
Number:	6 Part 1
Number of Pages:	10
Page Range:	-
Identification Number:	10.1103/PhysRevE.73.061204
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/33327

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