不同晶型CL-20热分解反应机理计算分析  

Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs

作　　者：张力[1] 陈朗[1] 王晨[1] 伍俊英[1] 

机构地区：[1]北京理工大学爆炸科学与技术国家重点实验室,北京100081

出　　处：《爆炸与冲击》2014年第2期188-194,共7页Explosion and Shock Waves

摘　　要：基于反应力场,采用NPT、NVT系综和Berendsen方法,对ε-、β-和γ-CL-20超晶胞在不同温度下的热分解反应过程进行分子动力学计算。结果表明:3种晶型CL-20的初始分解路径均是五元环和六元环中的N-NO2键断裂生成·NO2自由基,生成的主产物包括N2、H2O、CO、CO2、NO2、NO3、HNO2、HNO3、N2O5、N2O2和NO等。相同晶型的CL-20发生热分解生成的主产物的反应速率常数随温度的升高而增大。The initial thermal decomposition pathways of the supercell structures of ε-、β- and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods. The results show that the initial pathway of different CL-20 polymorphs is only the N-NO2 dissociation to forming ＊ NO2 radical fragments, and the main thermal decomposition products are N2, H2O, CO, CO2, NO2, NO3, HNO2, HNO3, N2O5, N2O2 and NO. The reaction rate constants of main products with the same modification increase with the increasing of temperature.

关 键 词：爆炸力学 反应路径 热分解 CL-20 晶型 反应速率常数 

分 类 号：O389[理学—流体力学]