Hard ellipsoids: analytically approaching the exact overlap distance

Abstract

Following previous work (JCP 134, 201103 (2011)), the replica exchange Monte Carlo technique is used to produce the equation of state of hard 1:5 aspect-ratio oblate ellipsoids for a wide density range. Here, in addition to the analytical approximation of the overlap distance given by Berne and Pechukas (BP) and the exact numerical solution of Perram and Wertheim, we tested a simple modification of the original BP approximation (MBP) which corrects the known T-shape mismatch of BP for all aspect-ratios. We found that the MBP equation of state shows a very good quantitative agreement with the exact solution. The MBP analytical expression allowed us to study size effects on the previously reported results. For the thermodynamic limit, we estimated the exact 1:5 hard ellipsoid isotropic-nematic transition at the volume fraction 0.343(3), and the nematic-solid transition in the volume fraction interval 0.592(6)-0.634(8).

10 pages, 6 figures

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Cited by in corpus (6)

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• Further details on the phase diagram of hard ellipsoids of revolution
• Angle-resolved effective potentials for disk-shaped molecules
• Observation of Liquid Glass in Molecular Dynamics Simulations
• Measure of distance and overlap between two arbitrary ellipses on a sphere