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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 interaction between laser and molecule is the key factor to study the photochemical reaction and is an important subject of laser control chemical reaction. A semi-classical molecular dynamics model was used to simulate the photochemical reaction induced by ultra-fast femtosecond laser pulses. This model couples the vector potential of the laser pulse radiation field with electrons via a time-dependent Peierls substitution and explicitly introduces a laser Pulse and molecular interaction. Based on this model, a laser-induced chemical reaction simulation program was implemented. The computer simulation of the photolysis reaction of cyclobutane and C_ (60) was compared with the experimental results. The results show that the simulation program can be truly repeated Experimental results, and can get a lot of experimental details. In order to improve the efficiency of photochemical reaction simulation of macromolecules, the simulation algorithm is designed and implemented in parallel. In large-scale computer system, this method can effectively simulate the influence of laser pulse on the photochemical reaction results and provide information for the experiment of laser controlled chemical reaction .