Large scale molecular dynamics simulation of nucleation in supercooled NaCl
Large scale molecular dynamics simulation of nucleation in supercooled NaCl
复制标题
DOI：
10.1063/1.1622371
复制
发表时间：
2003-11
影响因子：
4.4
通讯作者：
T. Koishi;K. Yasuoka;T. Ebisuzaki
中科院分区：
文献类型：
--
作者：
T. Koishi;K. Yasuoka;T. Ebisuzaki
用分子动力学模拟再现了NaCl的成核过程。在自由边界条件下，对13824离子系统进行了分子动力学模拟。在不使用成核理论的情况下，直接从模拟结果中估算出临界成核尺寸、成核时滞和成核速率。在周期性边界条件下，对13824和125000离子系统进行了分子动力学模拟，并与自由边界条件下的结果进行了比较。在我们的模拟中形成了单晶和多晶。我们研究了单晶和多晶体成核过程的差异。所有的模拟都是用分子动力学模拟专用计算机MDGRAPE-2计算的。
Nucleation of NaCl was reproduced by using molecular dynamics simulation. We carried out MD simulations in the 13 824 ion system under the free boundary condition. Critical nucleus size, nucleation time lag, and nucleation rate were directly estimated from simulation results without using nucleation theory. We also carried out MD simulations in the 13 824 and 125 000 ion systems under the periodic boundary condition to compare the results with those of the free boundary condition. A single crystal and a polycrystal were formed in our simulation. We investigated the difference of the nucleation process of a single crystal and a polycrystal. All simulations were calculated by using the special purpose computer, MDGRAPE-2, for molecular dynamics simulation.