物理化学学报 >> 2005, Vol. 21 >> Issue (04): 425-429.doi: 10.3866/PKU.WHXB20050416

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TATB基PBX结合能的分子动力学模拟

黄玉成; 胡应杰; 肖继军; 殷开梁; 肖鹤鸣   

  1. 南京理工大学化工学院, 南京 210094; 南京晓庄学院化学系, 南京 210017; 江苏工业学院化工系, 常州 213016
  • 收稿日期:2004-08-20 修回日期:2004-10-09 发布日期:2005-04-15
  • 通讯作者: 肖鹤鸣 E-mail:xiao@mail.njust.edu.cn

Molecular Dynamics Simulation of Binding Energy of TATB- based PBX

HUANG Yu-Cheng; HU Ying-Jie; XIAO Ji-Jun; YIN Kai-Liang; XIAO He-Ming   

  1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094; Institute of Chemistry, Nanjing Xiaozhuang College, Nanjing 210017; Institute of Chemical Engineering, Jiangsu Polytechnic University, Changzhou 213016
  • Received:2004-08-20 Revised:2004-10-09 Published:2005-04-15
  • Contact: XIAO He-Ming E-mail:xiao@mail.njust.edu.cn

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- 三氨基- 2,4,6- 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.

关键词: TATB, 高聚物粘结炸药(PBX), 结合能, 分子动力学

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.

Key words: TATB, Polymer bonded explosive(PBX), Binding energy, Molecular dynamics