【摘要】 用分子动力学(MD)方法,模拟计算了四种氟聚合物(聚偏二氟乙烯(PVDF)、聚三氟氯乙烯(PCTFE)、氟橡胶(F2311)、氟树脂(F2314))与TATB(1,3,5鄄三氨基鄄2,4,6鄄三硝基苯)晶体的相互作用.结果发现,四种氟聚物与TATB的结合能大小排序为PVDF>F2311>F2314>PCTFE,各氟聚物在TATB不同晶面上的结合能大小排序为(001)>(010)>(100),结合能主要由分子间氢键决定.更多还原

【Abstract】 The interactions between four fluorine-polymers, i.e. polyvinylidene fluorine(PVDF),polychlorotrifluoroethylene(PCTFE), fluorine rubber(F2311), fluorine resin(F2314) and TATB(1,3,5-triamino-2,4,6-trinitrobenzene) crystal have been simulated by molecular dynamics(MD). The results show that the order of binding energies for four fluorine-polymers with TATB are as following: PVDF>F2311>F2314>PCTFE. The abilities of different TATB crystal surfaces to combine fluorine-polymers decrease as following:(001)>(010)>(100). Binding energy is mainly determined by intermolecular hydrogen bond.更多还原