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Spatial updating in the great grand canonical ensemble

J. Chem. Phys. 131, 161106 (2009); doi:10.1063/1.3257111

Published 27 October 2009

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G. Orkoulas and Daniel P. Noon
Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, California 90095, USA
In spatial updating grand canonical Monte Carlo, particle transfers are implemented by examining the local environment around a point in space. In the present work, these algorithms are extended to very high densities by allowing the volume to fluctuate, thus forming a great grand canonical ensemble. Since fluctuations are unbounded, a constraint must be imposed. The constrained ensemble may be viewed as a superposition of either constant-pressure or grand canonical ensembles. Each simulation of the constrained ensemble requires a set of weights that must be determined iteratively. The outcome of a single simulation is the density of states in terms of all its independent variables. Since all extensive variables fluctuate, it is also possible to estimate absolute free energies and entropies from a single simulation. The method is tested on a system of hard spheres and the transition from the fluid to a face-centered cubic crystal is located with high precision. ©2009 American Institute of Physics
History: Received 31 August 2009; accepted 8 October 2009; published 27 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/161106/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.70.dg
    Crystallization of specific substances (solid-liquid transitions)
  • YEAR: 2009

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PUBLICATION DATA

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