Evaluating nucleation rates in direct simulations

被引：95

作者：

Chkonia, Guram ^{[1
]}

Woelk, Judith ^{[1
]}

Strey, Reinhard ^{[1
]}

Wedekind, Jan ^{[2
]}

Reguera, David ^{[2
]}

机构：

[1] Univ Cologne, Inst Phys Chem, D-50939 Cologne, Germany

[2] Univ Barcelona, Dept Fis Fonamental, E-08028 Barcelona, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 06期

关键词：

argon; condensation; Lennard-Jones potential; molecular dynamics method; nucleation; HOMOGENEOUS NUCLEATION; MOLECULAR-DYNAMICS;

D O I：

10.1063/1.3072794

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：

We compare different methods for obtaining nucleation rates from molecular dynamics simulations of nucleation, using the condensation of Lennard-Jones argon as an example. All methods yield the same nucleation rate at the conditions where they can be applied correctly, with discrepancies smaller than a factor of 2. We critically examine the different approaches and highlight their respective strengths and possible limitations.

引用

页数：6

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