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Order-parameter-based Monte Carlo simulation of crystallization

J. Chem. Phys. 124, 134102 (2006); doi:10.1063/1.2178324

Published 4 April 2006

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Manan Chopra
Department of Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706-1691

Marcus Müller
Institut für Theoretische Physik, Georg-August Universität, 37077 Göttingen, Germany

J. J. de Pablo
Department of Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706-1691
A Monte Carlo simulation method is presented for simulation of phase transitions, with emphasis on the study of crystallization. The method relies on a random walk in order parameter Phi(qN) space to calculate a free energy profile between the two coexisting phases. The energy and volume data generated over the course of the simulation are subsequently reweighed to identify the precise conditions for phase coexistence. The usefulness of the method is demonstrated in the context of crystallization of a purely repulsive Lennard-Jones system. A systematic analysis of precritical and critical nuclei as a function of supercooling reveals a gradual change from a bcc to a fcc structure inside the crystalline nucleus as it grows at large degrees of supercooling. The method is generally applicable and is expected to find applications in systems for which two or more coexisting phases can be distinguished through one or more order parameters. ©2006 American Institute of Physics
History: Received 28 September 2005; accepted 27 January 2006; published 4 April 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/134102/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.70.Dv
    Solid–liquid transitions
  • 61.20.Ja
    Computer simulation of liquid structure
  • 65.20.+w
    Thermal properties of liquids: heat capacity, thermal expansion, etc
  • 64.70.Ja
    Liquid–liquid transitions
  • 64.60.Fr
    Equilibrium properties near critical points, critical exponents
  • YEAR: 2006

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PUBLICATION DATA

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