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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (8): 897-901. 上一篇    下一篇

研究论文

HMX和HMX/HTPB PBX的晶体缺陷理论研究

马秀芳1，肖继军1，黄辉2，李金山2，肖鹤鸣*,1   

  1. (1南京理工大学化学系 分子与材料计算研究所 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:2007-06-05 修回日期:2007-11-09 发布日期:2008-04-28
  • 通讯作者: 肖鹤鸣

A Theoretical Study on Crystal Defect of HMX and HMX/HTPB PBX

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

  1. (1 Department of Chemistry and Institute for Computation in Molecular and Material Science, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang 621900)
  • Received:2007-06-05 Revised:2007-11-09 Published:2008-04-28
  • Contact: XIAO He-Ming

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被引次数

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建立空位和掺杂点缺陷模型, 用分子动力学(MD)方法, 研究晶体缺陷对β-环四亚甲基硝胺(HMX)和β-HMX/HTPB(端羟基聚丁二烯)高聚物粘结炸药(PBX)的力学性能和爆炸性能的影响. 结果表明, 相对于HMX“完美”晶体(1)考察缺陷晶体(2和3), 以及相对于HMX完美晶体基PBX(1)考察缺陷PBX 2和PBX 3, 均发现弹性系数和(拉伸、体积、剪切)模量下降, 导致体系刚性减弱, 延展性和韧性增强. 这与在基炸药HMX晶体(1, 2和3)中分别加入HTPB高聚物粘结剂形成PBX 1, PBX 2和PBX 3呈现类似的相应的变化趋势和效果. 此外, 研究表明, 爆炸性质也依赖于体系的组成和结构. 因加入的是低能高聚物, 故PBX(1), PBX(2)和PBX(3)的爆热、爆速和爆压均比相应的基炸药(1, 2和3)低, 即晶体(1)＞PBX(1), 晶体(2)＞PBX(2), 晶体(3)＞PBX(3). PBX(1), PBX(2), PBX(3)与对应基炸药(1, 2, 3)的爆速和爆压取相同变化次序, 亦即PBX(1)＞PBX(2)＞PBX(3)对应于晶体(1)＞晶体(2)＞晶体(3). 这些计算结果和规律对PBX配方设计显然具有指导作用.

关键词: 晶体缺陷, 掺杂, 高聚物粘结炸药, 分子动力学, 力学性能, 爆轰性能

Based on the established models with vacancy and doping point defects, molecular dynamics (MD) simulation has been used to explore the effects of crystal defects on mechanical and detonation properties of perfect β-HMX crystal and β-HMX based polymer-bonded explosives (PBX), in which the hydroxyl terminated polybutadiene (HTPB) is used as a binder. The mechanical properties were obtained by analyzing MD simulation trajectories and the detonation properties were calculated using a corrected Kamlet-J equation. It was found that compared to the elastic coefficients and modulus (tensile, bulk and share) of perfect HMX crystal (1), those of the defect crystals (2 and 3) were decreased and the values of Cauchy pressure and K/G were increased gradually. These account for rigidity weakening comparatively, ductibility and tenacity strengthening comparatively step by step. The mechanical properties of their corresponding three PBXs follow the same changing trends. In addition, detonation property depends on the constitutes and structures of systems. Owing to the inert polymer, the detonation properties of three PBXs decrease comparatively to those of the corresponding three based HMX crystals, that is, crystal(1)＞PBX(1), crystal(2)＞PBX(2) and crystal(3)＞PBX(3). The order of detonation velocity and pressure of PBXs 1, PBXs 2 and PBXs 3 is PBX(1)＞PBX(2)＞PBX(3), coinciding with the one of base explosives (1, 2 and 3), crystal(1)＞crystal(2)＞crystal(3). All these results and rules can provide guidance to the design of PBX formulations.

Key words: crystal defect, doping, polymer-bonded explosive, molecular dynamics, mechanical property, detonation property