MOLECULAR DYNAMICS SIMULATION FOR THE CLUSTER FORMATION PROCESS OF LENNARD-JONES PARTICLES : MAGIC NUMBERS AND CHARACTERISTIC FEATURES
MOLECULAR DYNAMICS SIMULATION FOR THE CLUSTER FORMATION PROCESS OF LENNARD-JONES PARTICLES : MAGIC NUMBERS AND CHARACTERISTIC FEATURES
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伦纳德-琼斯粒子团簇形成过程的分子动力学模拟：幻数和特征
DOI：
10.1063/1.472356
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Y. Kawazoe
中科院分区：
文献类型：
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作者：
T. Ikeshoji;Bjo;R. Hafskjold;Y. Hashi;Y. Kawazoe
用分子动力学模拟了Lennard-Jones粒子（65536个原子在一个晶胞中，总的数密度等于0.0149）的簇形成。通过各种恒温器将温度设定为随时间线性降低，从气态温度开始并在零温度结束。利用Nose-Hoover恒温器，发现当团簇形成在约化温度（T*）为0.5附近急剧增加时，团簇的平移温度突然降低到几乎为零，而内部温度线性降低。使用安德森恒温器，它可以模拟粒子在惰性气体中的聚集，内部和平移温度几乎随时间线性下降。当使用这些恒温器时，在任何温度下，团簇-团簇和团簇-原子碰撞在高达250个原子/团簇的尺寸分布中没有给出任何幻数峰值。仔细追踪13原子团簇的团簇生长没有发现任何差异。
Cluster formation of Lennard‐Jones particles (65 536 atoms in a unit cell with an overall number density equal to 0.0149) was simulated by molecular dynamics. The temperature was set to decrease linearly with time by various thermostats, starting from a gas state temperature and ending at zero temperature. With the Nose–Hoover thermostat, it was found that the translational temperature of the clusters suddenly decreased almost to zero when the cluster formation drastically increased around a reduced temperature (T*) of 0.5, while the internal temperature decreased linearly. Using the Andersen thermostat, which could simulate the aggregation of particles in an inert gas, both the internal and translational temperatures decreased almost linearly with time. When these thermostats were used, cluster–cluster and cluster–atom collisions did not give any magic number peaks in the size distribution up to 250 atoms/cluster at any temperature. Careful tracing of the cluster growth of 13‐atom clusters showed no diff...