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On the direct evaluation of the equilibrium distribution of clusters by simulation

Kusaka, Isamu and Oxtoby, David W. and Wang, Zhen-Gang (1999) On the direct evaluation of the equilibrium distribution of clusters by simulation. Journal of Chemical Physics, 111 (22). pp. 9958-9964. ISSN 0021-9606.

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An expression is derived that relates the average population of a particular type of cluster in a metastable vapor phase of volume Vtot to the probability, estimated by simulation, of finding this cluster in a system of volume V taken inside Vtot, where V<<Vtot. Correct treatment of the translational free energy of the cluster is crucial for this purpose. We show that the problem reduces to one of devising the proper boundary condition for the simulation. We then verify the result obtained previously for a low vapor density limit [J. Chem. Phys. 108, 3416 (1998)]. The difficulty implicit in our recent calculation [J. Chem. Phys. 110, 5249 (1999)], in which the approach in the former was generalized to higher vapor densities, is shown to be resolved by a method already suggested in that paper.

Item Type:Article
Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:Copyright © 1999 American Institute of Physics. (Received 22 April 1999; accepted 31 August 1999) This work was supported by the National Science Foundation (Grant No. CHE-9800074). Z.-G.W. acknowledges support from the Camille and Henry Dreyfus Foundation, the Alfred P. Sloan Foundation, the National Science Foundation and a Grant by the Mobil Corporation.
Funding AgencyGrant Number
Camille and Henry Dreyfus FoundationUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Mobil Oil CorporationUNSPECIFIED
Subject Keywords:probability; free energy; nucleation
Record Number:CaltechAUTHORS:KUSjcp99
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ID Code:8772
Deposited By: Archive Administrator
Deposited On:15 Sep 2007
Last Modified:05 Oct 2015 21:25

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