Monte Carlo Simulations of Surface Induced Nucleation

被引：0

作者：

Loeffler, Troy ^{[1
]}

Chen, Bin ^{[1
]}

机构：

[1] Louisiana State Univ, Dept Chem, Baton Rouge, LA 70803 USA

来源：

NUCLEATION AND ATMOSPHERIC AEROSOLS | 2013年 / 1527卷

关键词：

Surface Catalyzed Nucleation; Classical Nucleation Theory; Aggregation Volume Bias Monte Carlo; VAPOR;

D O I：

10.1063/1.4803211

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Gas-Liquid nucleation for Lennard-Jonesium (LJ) on an implicit surface was simulated using the Aggregation-Volume-Bias Monte Carlo technique to obtain the nucleation free energy and other important properties. The simulation was carried out at a reduced temperature of 0.5 for clusters containing up to 1000 LJ particles. It was found that the deviation from the theoretical prediction indicates a transitional trend from 3D geometry to 2D planar geometry as the surface-particle interaction parameter, epsilon*, was increased. It was also found that at intermediate epsilon* values the surface-particle interaction can promote crystallization; however, at higher epsilon* values, crystallization is hindered presumably due to the formation of a 2D-like cluster.

引用

页码：93 / 96

页数：4

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