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

被引:102
|
作者
Kusaka, I [1 ]
Wang, ZG [1 ]
Seinfeld, JH [1 ]
机构
[1] CALTECH, Dept Chem Engn, Pasadena, CA 91125 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 09期
关键词
D O I
10.1063/1.475741
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (C) 1998 American Institute of Physics. [S0021-9606(98)50509-0].
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页码:3416 / 3423
页数:8
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