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.

引用

页数：8

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