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Calculation of direct correlation function for hard particles using a virial expansion

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Dennison, M. (Matthew), Masters, Andrew J., Cheung, David L. and Allen, M. P. (2009) Calculation of direct correlation function for hard particles using a virial expansion. Molecular Physics, Vol.107 (No.4-6). pp. 375-382. doi:10.1080/00268970902784934 ISSN 0026-8976.

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Official URL: http://dx.doi.org/10.1080/00268970902784934

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Abstract

We have calculated the direct correlation function, c(1, 2), via a high-order virial expansion, for systems of hard spheres and spheroids, in both the isotropic and nematic phases. For hard spheres, we find that truncation at sixth order in density gives good agreement with simulation data. Close to freezing, the virial series still appears to converge to the simulation results, but there are significant discrepancies, particularly at very small separations. In the non-overlap region, the virial theory begins to capture the features found from simulation. We also calculate the pair distribution function, g(1, 2), from our estimates of c(1, 2), and find good agreement with simulation data at all densities up to freezing. For hard, prolate spheroids of aspect ratio 3 : 1, we calculate c(1, 2) and g(1, 2) in the isotropic phase, again finding good agreement with simulation data at moderate densities. Finally, we present the result of our calculations on c(1, 2) for 3 : 1 spheroids in the nematic phase.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Monte Carlo method, Virial theorem, Phase transformations (Statistical physics)
Journal or Publication Title: Molecular Physics
Publisher: Taylor & Francis Ltd.
ISSN: 0026-8976
Official Date: 2009
Dates:
DateEvent
2009Published
Volume: Vol.107
Number: No.4-6
Number of Pages: 8
Page Range: pp. 375-382
DOI: 10.1080/00268970902784934
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)

Data sourced from Thomson Reuters' Web of Knowledge

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