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arXiv · 1202.0505

Revisiting the phase diagram of hard ellipsoids

Gerardo Odriozola
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Abstract

In this work the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [Mol. Phys. 55, 1171 (1985)] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and so, solid phases can be accessed without the need of imposing a given structure. At high densities, we found plastic solids and fcc-like crystals for semi-spherical ellipsoids (prolates and oblates), and SM2 structures [Phys. Rev. E 75, 020402 (2007)] for x:1-prolates and 1:x-oblates with x>=3. The revised fluid-crystal and isotropic-nematic transitions reasonably agree with those presented in the Frenkel-Mulder diagram. An interesting result is that, for small system sizes (100 particles), we obtained 2:1 and 1.5:1-prolate equations of state without transitions, while some order is developed at large densities. Furthermore, the symmetric oblate cases are also reluctant to form ordered phases.

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Gerardo Odriozola. 2012-02-02. Revisiting the phase diagram of hard ellipsoids. https://doi.org/10.1063/1.3699331

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