中文摘要：

采用ReaxFF动力学方法模拟了非交联固化单环苯并噁嗪树脂在不同温度下的热解特性。模拟结果表明,N桥键的断裂是热解的主要引发反应,H_2,H_2O和大分子碳团簇是热解的主要产物。随着反应温度升高,H_2的数量急剧增加,而H_2O的数量反而降低,高温有利于促进相对分子质量较大的碳团簇的形成,还观察到了CO,NH_3,N_2和HCN等小分子产物。用ReaxFF动力学方法模拟所得的气体产物以及含类似石墨烯结构的碳团簇与实际实验结果一致,ReaxFF动力学模拟方法可以作为一种研究苯并噁嗪树脂高温热解反应的有效途径。

英文摘要：

The characteristics of non-cross linked curing benzoxazines resin pyrolysis at different temperatures were simulated by Reax FF dynamics method. The results show that the cleavages of N bridge bonds are the start of reactions,and H_2O,H_2 and larger carbon cluster are the main reaction products. With increasing reaction temperature,the amount of H_2 increases dramatically,and instead of the number of H_2O is reduced. The larger carbon cluster prefers to form at high temperatures. Other small molecular products,such as CH_4,HCN,NH_3 and CO,are also found. In this subject,the gas products and larger carbon cluster containing graphene-related structure which are simulated by Reax FF dynamics method are the same as the experimental results. So the ReaxFF dynamics method can provide useful insights into the complicated bulk thermal decomposition of organic materials under high-temperature at the atomistic level.