Institute of Thermal Physics, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russia.
J Chem Phys. 2011 Aug 7;135(5):054512. doi: 10.1063/1.3623587.
Molecular dynamics simulations have been used to investigate the kinetics of spontaneous cavitation and crystallization in a Lennard-Jones liquid at negative pressures in the temperature range where these processes compete with each other. The nucleation rate has been calculated in NVE and NpT ensembles by the method of mean lifetime and the transition interface sampling method with parallel path swapping. The data obtained have been used to determine in the framework of classical nucleation theory the value of the ratio of the solid-liquid and the liquid-void interfacial free energy for critical crystals and cavities and the values of their volumes at points where the cavitation rate of the liquid is equal to the rate of its crystallization.
分子动力学模拟已被用于研究在负压力下 Lennard-Jones 液体中自发空化和结晶的动力学，在这个温度范围内，这些过程与彼此竞争。通过平均寿命法和具有平行路径交换的过渡界面采样法，在 NVE 和 NpT 系综中计算了成核速率。所获得的数据已用于在经典成核理论的框架内确定临界晶体和空穴的固-液和液-空界面自由能比以及它们在液体空化速率等于其结晶速率的点处的体积值。
