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HMX基多组分PBX结构和性能的模拟研究
引用本文:马秀芳,赵峰,肖继军,姬广富,朱伟,肖鹤鸣.HMX基多组分PBX结构和性能的模拟研究[J].爆炸与冲击,2007,27(2):109-115.
作者姓名:马秀芳  赵峰  肖继军  姬广富  朱伟  肖鹤鸣
作者单位:1.南京理工大学化工学院分子与材料计算研究所,江苏 南京 210094;
基金项目:中国工程物理研究院冲击波物理与爆轰物理国防科技重点实验室基金 , 国家自然科学基金
摘    要:用分子动力学(MD)方法,对HMX基含少量TATB、F2311(粘结剂)和石蜡(钝感剂)的4组分PBX的结构和性能进行模拟研究。为细致考察各组分对主体炸药的作用,对2组分体系(HMX/TATB, HMX/F2311和HMX/石蜡)也进行类似的MD模拟。为深入揭示钝感机理和钝感剂的作用,还对HMX和石蜡超分子体系的相互作用进行量子化学第一性原理DFT计算。此外,对纯HMX及以它为基的多组分PBX的爆热和爆速进行了理论估算。结果表明,各PBX的弹性较纯HMX的有所改善,以粘结剂组分对主体炸药的力学性能影响最大。各组分的加入均或多或少地降低主体炸药的爆热和爆速。钝感剂与HMX的相互作用很弱,PBX的钝感性不是由电子结构因素所造成。多组分PBX的理论配方设计需综合考虑各种复杂因素。

关 键 词:爆炸力学    力学性能    分子动力学    高聚物粘结炸药(PBX)    HMX    感度    爆热    爆速
文章编号:1001-1455(2007)02-0109-07
修稿时间:12 5 2005 12:00AM

Simulation on study on structure and property of HMX-based multi-components PBX
MA Xiu-fang,ZHAO Feng,XIAO Ji-jun,JI Guang-fu,ZHU Wei,XIAO He-ming.Simulation on study on structure and property of HMX-based multi-components PBX[J].Explosion and Shock Waves,2007,27(2):109-115.
Authors:MA Xiu-fang  ZHAO Feng  XIAO Ji-jun  JI Guang-fu  ZHU Wei  XIAO He-ming
Institution:1.Institute for Computation in Molecular and Material Science, College of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China;2.Laborotory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China
Abstract:Molecular dynamics(MD) method was used to simulate the structure and properties of HMX-based four components composite material,the other components were TATB,F2311(binder) and paraffin(desensitized agent).Similarly,MD was used to simulate 3 HMX-based two components explosives(HMX/TATB,HMX/F2311and HMX/paraffin) to investigate the effects of components on base explosive.To make further elucidation of mechanism and effect of desensitized agent,the first principle of quantum chemistry,DFT were used to calculate the supermolecular system,HMX/paraffin.Furthermore,the detonation heat and velocity of them were computed according to theoretical formulas.Results show the elasticities of composite materials are increased and the effect of binder is largest in three additives on mechanical properties of HMX.Additives can decrease the detonation heat and velocity of base explosive more or less.It is found that the interaction of desensitized agent and HMX is rather weak so electronic structure factor is not the main cause of desensitization of PBX.Therefore,in the theoretical design of PBX,the complicated effects of components should be taken into account.
Keywords:mechanics of explosion  mechanical property  molecular dynamics(MD)  polymer bonded explosives(PBX)  sensitivity  octahydro-1  3  5  7-tetranitro-1  3  5  7-tetrazocine(HMX)  detonation heat  detonation velocity
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