固体推进剂组分相容性的分子动力学模拟  

Molecular Dynamic Simulation on Compatibility of Components in Solid Propellants

作　　者：王欢[1] 孙治丹[1] 张常山[1] 居学海[1] 

机构地区：[1]南京理工大学化工学院,江苏南京210094

出　　处：《火炸药学报》2016年第5期69-73,共5页Chinese Journal of Explosives & Propellants

基　　金：江苏省普通高校研究生科研创新计划(150214);南京理工大学化工学院博士/博士后创新培育专项

摘　　要：运用分子动力学模拟(MD)研究了固体推进剂组分1,2,4-丁三醇三硝酸酯(BTTN)、硝化甘油(NG)、奥克托金(HMX)、端羟基聚丁二烯(HTPB)、葵二酸二辛脂(DOS)和二乙基二苯脲(EC)的性质及其相容性;在COMPASS力场下,模拟计算了上述化合物及其共混体系的结合能、内聚能密度、溶度参数和共混体系分子间的FloryHuggins相互作用参数;通过比较溶度参数差值(Δδ)、Flory-Huggins相互作用参数等预测了推进剂组分间的相容性;通过结合能分析,揭示混合物组分分子的相互作用本质。结果表明,BTTN、NG均与EC相容,HTPB与DOS是相容体系,而HTPB/NG、HMX/BTTN和HMX/NG体系均为不相容体系。The properties and compatibilities of solid propellant components 1,2,4-butanetriol trinitrate(BTTN),nitroglycerine(NG),cyclotetramethylenete-tranitramine(HMX),hydroxyl-terminated polybutadiene(HTPB),dioctyl sebacate(DOS)and ethyl centralite(EC)were studied by molecular dynamic simulation.In the COMPASS force field,the binding energy,cohesion energy density,solubility parameter of above-mentioned compounds and their blended systems and Flory-Huggins interaction parameter between the molecules of the blended systems were simulated and calculated.The compatibility between the propellant components was predicted by comparing the solubility parameter difference(Δδ)and Flory-Huggins interaction parameters etc.The nature of interaction between the molecules of components of mixed materials was revealed by analyzing the binding energy.The results show that BTTN and NG are compatible with EC,HTPB and DOS are a compatible system,and HTPB/NG,HMX/BTTN and HMX/NG systems are incompatible.

关 键 词：固体推进剂 相容性 分子动力学模拟 结合能 溶度参数 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] V512[航空宇航科学与技术—航空宇航推进理论与工程]