Thermal Decomposition of Bisphenol-A based Benzoxazine from Reactive Dynamics Using the ReaxFF Reactive Force Field

摘要：

采用ReaxFF动力学方法模拟了双酚A型苯并噁嗪树脂在不同温度下的热解特性.模拟结果表明,含N桥键的断裂是热解的主要引发反应,高温同时促进了分子量较大的碳团簇的形成.随着反应温度升高,H2的数量明显增加,还观察到了CO、NH3、N2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,因此,ReaxFF动力学方法可以作为分子水平上研究有机物高温热解反应的一种有效的途径.

The cross linked curing Bispheno｜-A based benzoxazine pyrolysis characteristics in different temperatures is simulated by ReaxFF dynamics method. The results showed that the cleavages of N bridge bonds are the start of reactions. The larger carbon cluster prefers to form at high temperatures and the higher temperature the reaction was proceeded in, the more products H2 were found. We also could found other small molecular products, such as CH4, HCN, NH and CO. In his s14h- ject, the gas products and larger carbon cluster containing graphene-related structure which simulated by ReaxFF dynami method are the same as the experimental results. So the ReaxFF dynamie method! caa provide useful insights irl0 th,e COmpli- cated bulk thermal decomposition of organic materials under high-temperature at the atomistic level.

作者：

郭玉华 苏文辉 郁有祝 牛永生 王芳

机构地区：

安阳工学院化学与环境工程学院

出处：

《betway官方app 学报：自然科学版》 CAS 北大核心 2015年第3期82-88,共7页

基金：

国家自然科学基金(21302003)

关键词：

热解 REAXFF 反应动力学 双酚A苯并噁嗪树脂

thermal decompositiom ReaxFF reactive dynamics simulations Bisphenol-A based benzoxazine

分类号：

O631.1 [理学—高分子化学]

双酚A型苯并噁嗪树脂热解的ReaxFF反应动力学模拟.pdf