HMX基多组分PBX结构和性能的模拟研究

马秀芳; 赵峰; 肖继军; 姬广富; 朱伟; 肖鹤鸣

doi:10.11883/1001-1455(2007)02-0109-07

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；

中国工程物理研究院流体物理研究所冲击波物理与爆轰物理实验室,四川绵阳 621900

计量

文章访问数: 2881
HTML全文浏览量: 141
PDF下载量: 296
被引次数: 0

Simulation study on structure and property of HMX-based multi-components PBX

Institute for Computation in Molecular and Material Science, College of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China;

Laborotory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China

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:

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.

Key words: