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Citation: HUANG Yu-Cheng, HU Ying-Jie, XIAO Ji-Jun, YIN Kai-Liang, XIAO He-Ming. Molecular Dynamics Simulation of Binding Energy of TATB- based PBX[J]. Acta Physico-Chimica Sinica, ;2005, 21(04): 425-429. doi: 10.3866/PKU.WHXB20050416 shu

Molecular Dynamics Simulation of Binding Energy of TATB- based PBX

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 Date: 20 August 2004
Available Online: 15 April 2005

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.
- TATB; Polymer bonded explosive(PBX); Binding energy; Molecular dynamics
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