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A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange

J. Chem. Phys. 131, 174107 (2009); doi:10.1063/1.3254019

Published 3 November 2009

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Roberto Berardi,1 Claudio Zannoni,1 Juho S. Lintuvuori,2 and Mark R. Wilson2
1Dipartimento di Chimica Fisica e Inorganica, Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna, Italy
2Department of Chemistry, Durham University, South Road, Durham DH1 3LE, United Kingdom
The Gay–Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>105) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian replica exchange method, coupled with the newly introduced soft-core GB model, can effectively speed up the equilibration of a GB liquid crystal phase by frequent exchange of configurations between replicas, while still recovering the mesogenic properties of the standard GB potential. ©2009 American Institute of Physics
History: Received 27 April 2009; accepted 3 October 2009; published 3 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174107/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.30.Cz
    Molecular and microscopic models and theories of liquid crystal structure
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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