Transition path sampling of cavitation between molecular scale solvophobic surfaces
Transition path sampling of cavitation between molecular scale solvophobic surfaces
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DOI：
10.1063/1.1315997
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发表时间：
2000-11-08
影响因子：
4.4
通讯作者：
Chandler, D
中科院分区：
文献类型：
--
作者：
Bolhuis, PG;Chandler, D
用跃迁路径采样方法研究了Lennard-Jones系统中斥力平板间空化转变的动力学。研究发现，相变的临界核与连接两个平板的蒸汽管的形成相吻合。平板之间的粒子数目和管子半径是相关的有序参数。在过渡态系综中，这些参数的分布宽度大约是它们各自平均值的20%。约束系综的委员会分布表明，在这两个重要参数中，管径是空化转变的反应坐标中最重要的分量。(C)2000年美国物理研究所。[S0021-9606(00)52042-X]。
The dynamics of a cavitation transition between repulsive plates in a Lennard-Jones system is studied using transition path sampling. It is found that the critical nucleus for the transition coincides with the formation of a vapor tube connecting the two plates. The number of particles between the plates and the tube radius are relevant order parameters. In the transition state ensemble, the distributions of these parameters have widths that are roughly 20% of their respective means. Committor distributions of constrained ensembles show that of these two important parameters, the tube radius is the most significant component in the reaction coordinate for the cavitation transition. (C) 2000 American Institute of Physics. [S0021-9606(00)52042-X].