A random walk through the dynamics of homogeneous vapor-liquid nucleation

被引：3
|
作者：
Huang, DM [1 ]
Attard, P [1 ]
机构：
[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia
来源：
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 17期
关键词：
D O I：
10.1063/1.1884086
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 method of calculating rates of homogeneous vapor-liquid nucleation based on Langevin dynamics of a few relevant degrees of freedom on a free-energy surface is proposed. The surface is obtained here from simulation and from a semi empirical expression. The mass and friction coefficients are derived from atomistic umbrella-sampling molecular-dynamics simulations. The calculated nucleation rate agrees with atomistic simulations for one particular state point of the Lennard-Jones fluid. The present method is about four orders of magnitude more computationally efficient than the direct atomistic simulation of the transmission coefficient. (c) 2005 American Institute of Physics.
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页数：8
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