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Failure of the constrained equilibrium hypothesis in nucleation

J. Chem. Phys. 131, 174505 (2009); doi:10.1063/1.3257609

Published 3 November 2009

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Lawrence S. Bartell
Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
The purpose of this investigation is to find whether solutions of the Becker–Döring–Tunitskii coupled differential equations can yield results closely paralleling those found in molecular dynamics (MD) simulations of freezing. What is investigated, in particular, is the validity of the constrained equilibrium hypothesis (CEH). It is shown that the MD results cannot be reproduced unless the CEH is violated. A physically plausible reason for the violation is proposed. In addition, methods for determining the size of critical nuclei are examined. It is found that a new criterion for identifying that size, a criterion incorporating the CEH, can be significantly in error. Methods for avoiding the use of the CEH are briefly discussed. ©2009 American Institute of Physics
History: Received 11 July 2009; accepted 10 October 2009; published 3 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174505/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.60.Q-
    Nucleation in phase transitions
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (38)
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