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Direct evaluation of the equilibrium distribution of physical clusters by a grand canonical Monte Carlo simulation

Kusaka, I. and Wang, Z.-G. and Seinfeld, J. H. (1998) Direct evaluation of the equilibrium distribution of physical clusters by a grand canonical Monte Carlo simulation. Journal of Chemical Physics, 108 (9). pp. 3416-3423. ISSN 0021-9606.

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A new approach to cluster simulation is developed in the context of nucleation theory. This approach is free of any arbitrariness involved in the definition of a cluster. Instead, it preferentially and automatically generates the physical clusters, defined as the density fluctuations that lead to nucleation, and determines their equilibrium distribution in a single simulation, thereby completely bypassing the computationally expensive free energy evaluation that is necessary in a conventional approach. The validity of the method is demonstrated for a single component system using a model potential for water under several values of supersaturation.

Item Type:Article
Wang, Z.-G.0000-0002-3361-6114
Additional Information:Copyright © 1998 American Institute of Physics. (Received 29 September 1997; accepted 25 November 1997) The authors wish to express gratitude to Professor Howard Reiss and his co-workers for the series of insightful papers (Refs. 1–6) and fruitful discussions, which led them to appreciate the importance of the physical clusters in the context of nucleation theory. This work was supported by National Science Foundation Grant No. ATM-9614105. Z.-G.W. acknowledges support from the Camille and Henry Dreyfus Foundation, the Alfred P. Sloan Foundation, and the National Science Foundation. We also acknowledge support by a grant from the Mobil Corporation.
Funding AgencyGrant Number
Camille and Henry Dreyfus FoundationUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Mobil Oil CorporationUNSPECIFIED
Subject Keywords:molecular clusters; digital simulation; fluctuations; Monte Carlo methods
Record Number:CaltechAUTHORS:KUSjcp98a
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ID Code:8773
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Deposited On:15 Sep 2007
Last Modified:05 Oct 2015 21:27

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