激光诱导化学反应的并行计算机模拟

Parallel Computer Simulation of Photochemical Reactions

激光与分子的相互作用是研究光化学反应的关键因素,是激光控制化学反应的一个重要课题。基于一种半经典分子动力学模型模拟超快飞秒激光脉冲诱导的光化学反应,该模型通过含时的派耳斯(Peierls)替代把激光脉冲辐射场的矢势与电子进行耦合,明确引入激光脉冲和分子的相互作用;基于该模型实现了激光诱导化学反应模拟程序,通过环丁烷及C_(60)的光裂解反应的计算机模拟与实验结果进行对比,结果表明该模拟程序能够真实地重复实验结果,并能够得到许多实验上得不到的细节。为提高大分子光化学反应模拟的效率,对模拟算法进行并行设计并实现;在大型计算机系统中进行测试,该方法可高效模拟激光脉冲对光化学反应结果的影响,为激光控制化学反应的试验提供信息。

The interreaction between laser pulses and molecules is the key point of researching photochemical reactions, it is also an important issue of laser control of chemical reactions. A model for realistic parallel simulations of photochemical reactions induced by an ultrashort laser pulses is developed. In this model, the electrons are coupled to the vector potential of the radiation field through the time-dependent Peierls substitution. The interaction between laser pulses and molecules is unambiguously . The simulation program is realized. It is proved that the simulation program can repeat the experiments of photochemical reactions and provides many details that could not be observed experimentally by comparing the simulations with the experimental results of photodissoeiation of cyclobutane and C60. The efficiency of the program is improved by parallel design, and tested on super computer system, the result shows that the parallel program can simulate the photochemical reactions highefficiently and provide information for controlling the photochemical reactions .