基于虚拟实验平台的C60光裂解反应模拟

Research on photofragmentation of C60 simulation based on virtual laboratory

C60具有特殊结构。其结构对称,电子结构简单,在强激光照射下具有极快的反应。基于半经典动力学模型和MPI并行接口,构建了能够模拟激光化学虚拟实验的SMP集群平台。利用虚拟实验平台模拟C60在脉宽为80飞秒(fs)的激光脉冲激发下产生的光裂解反应。通过计算机模拟研究表明,C60在强激光照射下产生C,C2,C3等产物,与实验结果的对比表明,该平台能够真实地重复实验结果,并能够利用该平台研究不同强度激光参数对C60光裂解反应产物的影响,得到许多实验上无法获得的细节。

C60 has the particular and symmetric structure and the simple electronic structure. After strong laser shined, it can response fast. Based on semi-classical dynamics model and MPI parallel interface, an SMP cluster which can simulate photofragmentation was constructed. The fragmentation dynamics of C60 irradiated with intense laser pulses during 80 femtosecond was simulated. Simulation result shows that the outputs of the fragmentation dynamics of C60 are C, C2 and C3. The simulation result is accord with the experiment result. This technique can be used for the research of the influence of different laser parameters on the outcomes of photofragmentation of C60, and it provides many details that could not be observed experimentally.