Structure of molecular liquids: Closure relations for hard spheroids

David L. Cheung, Lucian Anton, Michael P. Allen, and Andrew J. Masters
Phys. Rev. E 76, 041201 – Published 8 October 2007

Abstract

We present the results of Monte Carlo simulations of hard spheroids of revolution of different elongations. Both prolate and oblate shapes are examined. A systematic study of the bridge function b(1,2), and direct comparison with the indirect correlation function γ(1,2)=h(1,2)c(1,2) at densities spanning the isotropic fluid range, allow us to evaluate the accuracy of various proposed closure relations for integral equations.

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  • Received 20 June 2007

DOI:https://doi.org/10.1103/PhysRevE.76.041201

©2007 American Physical Society

Authors & Affiliations

David L. Cheung1,*, Lucian Anton2,3,†, Michael P. Allen1,‡, and Andrew J. Masters2,§

  • 1Department of Physics and Centre for Scientific Computing, University of Warwick, Coventry, CV4 7AL, United Kingdom
  • 2School of Chemical Engineering and Analytical Science, University of Manchester, Sackville Street, Manchester, M60 1QD, United Kingdom
  • 3Institute of Atomic Physics, INFLPR, Lab 22, P.O. Box MG-36 R76900, Bucharest, Romania

  • *david.cheung@warwick.ac.uk
  • lucian.anton@manchester.ac.uk
  • m.p.allen@warwick.ac.uk
  • §andrew.masters@manchester.ac.uk

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Vol. 76, Iss. 4 — October 2007

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