Molecular dynamics of infrequent events: Thermal desorption of xenon from a platinum surface
Molecular dynamics of infrequent events: Thermal desorption of xenon from a platinum surface
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罕见事件的分子动力学：氙从铂表面的热解吸
DOI：
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发表时间：
1981
期刊：
影响因子：
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通讯作者：
E. Helfand
中科院分区：
文献类型：
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作者：
E. Grimmelmann;J. Tully;E. Helfand
用分子动力学方法计算了100 ~ 2000 °K温度范围内铂表面上氘原子的热脱附速率。一个广义朗之万的方法是用来大大减少所需的自由度的数量，以实现准确的描述的解吸过程。各种技术开发，以提高模拟缓慢的过程的可行性进行了探讨。使用“补偿电位”程序，即使在表面上的停留时间为1秒（1014个振动周期）的温度下，也可以有效地计算解吸速率。
Molecular dynamics techniques are employed to compute the rate of thermal desorption of Xe atoms from a platinum surface at temperatures between 100 and 2000 °K. A generalized Langevin approach is used to substantially reduce the number of degrees of freedom required to achieve an accurate description of the desorption process. A variety of techniques developed to improve the feasibility of simulating slow processes are explored. Using a ’’compensating potential’’ procedure, desorption rates can be computed efficiently even at temperatures for which the residence time of Xe on the surface is of the order of 1 sec (1014 vibrational periods).