中文摘要：

在凝聚相含能材料的反应过程中,反应体系往往需要高温高压的反应条件,且其中原子、分子的反应往往具有不同于气态分子的反应路径.因此,除需对体系分子的结构及电子性质进行计算分析外,还需对体系分子做反应动力学分析.本文采用ReaxFF分子动力学方法模拟了凝聚相下1,3,5-三氨基-2,4,6-三硝基苯（TATB）分子的初始反应过程,通过对分子产物随时间的分布、分子产物在不同时间段内的分布等分析,总结了其在反应初期的一些反应过程.结果显示,C-NO2键的断裂及质子转移为引起更复杂化学反应的初始反应.

英文摘要：

The condensed-phase high energy molecules, which reactmns usually neeo me mgn temperature and high temperature condition, have a distinctly different reaction pathway from the gas-phase molecules. So the molecular dynamics simulations are usually needed for these molecules besides the computational analysis of the structures and electronic properties. In this work, by using the Reactive Force Field molecular dynamics simulations, we studied the initial reaction mechanisms of condensedphase 1,3,5-triamino-2,4,6-trinitrobenzene （TATB） under the high temperature and high pressure. Due to the distribution of molecular structures and particle numbers at different time scales, we summarized that the early event C--N bond scission and hydrogen transfers may lead to detonation reactions.