Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (22): 2037-2041. Previous Articles     Next Articles

Original Articles

分子动力学模拟浓度和温度对TATB/PCTFE PBX力学性能的影响

马秀芳1,肖继军1,黄辉2,朱伟1,李金山2,肖鹤鸣*,1   

  1. (1南京理工大学化工学院 南京 210094)
    (2中国工程物理研究院化工材料研究所 绵阳 621900)
  • 投稿日期:2005-01-21 修回日期:2005-07-21 发布日期:2010-12-10
  • 通讯作者: 肖鹤鸣

Effects of Concentration and Temperature on Mechanical Properties of TATB/PCTFE PBX by Molecular Dynamics Simulation

MA Xiu-Fang1, XIAO Ji-Jun1, HUANG Hui2, ZHU Wei1, LI Jin-Shan2, XIAO He-Ming*,1   

  1. (1 Institute of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900)
  • Received:2005-01-21 Revised:2005-07-21 Published:2010-12-10
  • Contact: XIAO He-Ming

In order to explore effects of polymer concentration and temperature on mechanical properties of polymer bonded explosive (PBX), molecular dynamics method and compass force field were adopted to simulate 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) coated with polychlorotrifluoroethylene, TATB/ PCTFE PBX. The mechanical properties, i.e. elastic coefficients, tensile modulus, bulk modulus, shear modulus and poisson’s ratio, and binding energy of PBX were obtained. It was found that to a certain extent with the increase of polymer concentration or temperature, the elastic coefficients and moduli were decreased, to show the rigidity of PBX reduction and its elasticity enhancement. The results also show that binding energies between TATB and polymer were increased with the enhancement of polymer concentration, but decreased with the temperature enhancement gradually.

Key words: TATB-based polychlorotrifluoroethylene bonded explosive, molecular dynamics, mechanical property, binding energy, temperature, polymer concentration