Local and global properties of mixtures in one-dimensional systems. II. Exact results for the Kirkwood–Buff integrals
The Kirkwood–Buff integrals for two-component mixtures in one-dimensional systems are calculated directly. The results are applied to square-well particles and found to agree with those obtained...
The Kirkwood–Buff integrals for two-component mixtures in one-dimensional systems are calculated directly. The results are applied to square-well particles and found to agree with those obtained...
Fluctuation-induced spreading of size distribution in condensation kinetics
One of the major results of condensation theory is the time independence of the size distribution shape (in terms of a certain invariant size) at the stage of regular growth of particles. This propert...
One of the major results of condensation theory is the time independence of the size distribution shape (in terms of a certain invariant size) at the stage of regular growth of particles. This propert...
Solid-solid phase transition in hard ellipsoids
J. Chem. Phys. 131, 164513 (2009); doi:10.1063/1.3251054
Published 30 October 2009
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We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)]. showed that for aspect ratios a/b
3 the previously suggested stretched-fcc phase [D. Frenkel and B. Mulder, Mol. Phys. 55, 1171 (1985)] is unstable with respect to a simple monoclinic phase with two ellipsoids of different orientations per unit cell (SM2). In order to study the stability of these crystalline phases at different aspect ratios and as a function of density we have calculated their free energies by thermodynamic integration. The integration path was sampled by an expanded ensemble method in which the weights were adjusted by the Wang–Landau algorithm. We show that for aspect ratios a/b2.0 the SM2 structure is more stable than the stretched-fcc structure for all densities above solid-nematic coexistence. Between a/b=1.55 and a/b=2.0 our calculations reveal a solid-solid phase transition.
©2009 American Institute of Physics
3 the previously suggested stretched-fcc phase [D. Frenkel and B. Mulder, Mol. Phys. 55, 1171 (1985)] is unstable with respect to a simple monoclinic phase with two ellipsoids of different orientations per unit cell (SM2). In order to study the stability of these crystalline phases at different aspect ratios and as a function of density we have calculated their free energies by thermodynamic integration. The integration path was sampled by an expanded ensemble method in which the weights were adjusted by the Wang–Landau algorithm. We show that for aspect ratios a/b2.0 the SM2 structure is more stable than the stretched-fcc structure for all densities above solid-nematic coexistence. Between a/b=1.55 and a/b=2.0 our calculations reveal a solid-solid phase transition.
©2009 American Institute of Physics
| History: | Received 7 August 2009; accepted 28 September 2009; published 30 October 2009 |
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REFERENCES (20)
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