Hu Shide, Sun Weiguo, Fu Jia, Zhang Lulu, Fan Qunchao, Zhang Zhanwen, Wu Weidong, Tang Yongjian
Institute of atomic and molecular physics, Sichuan University, Chengdu, Sichuan, 610065, People's Republic of China.
School of Sciences, Southwest Petroleum University, Chengdu, Sichuan, 610500, People's Republic of China.
J Mol Model. 2017 Jun;23(6):179. doi: 10.1007/s00894-017-3342-8. Epub 2017 May 6.
Using molecular dynamics simulations with ReaxFF reactive force field, the thermal decomposition mechanism of poly alpha-methyl styrene (PAMS) materials and the effects of heating rate and impurity fluorobenzene on PAMS thermal decompositions are studied. The results show that: 1) Pyrolysis mechanism of PAMS consists of initiation and propagation processes. In the initiation stage, random scissions of C-C backbone produce fragments, and in the propagation stage, depolymerizing reactions generate monomers and other products. 2) Higher decomposition temperature is needed for greater heating rate. 3) The presence of impurity fluorobenzene retards thermal decomposition of PAMS.
采用基于ReaxFF反应力场的分子动力学模拟方法，研究了聚α-甲基苯乙烯（PAMS）材料的热分解机理以及升温速率和杂质氟苯对PAMS热分解的影响。结果表明：1）PAMS的热解机理包括引发和传播过程。在引发阶段，C-C主链的随机断裂产生碎片，在传播阶段，解聚反应生成单体和其他产物。2）升温速率越高，所需的分解温度越高。3）杂质氟苯的存在会延缓PAMS的热分解。
