Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (04): 425-429.doi: 10.3866/PKU.WHXB20050416

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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

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