NEPE推进剂/衬层结构-性能MD模拟(Ⅱ)——复杂体系组分分子迁移和配方设计示例  

Molecular dynamics simulation of the structures and properties of NEPE propellant / liner( Ⅱ)——Demonstrating component molecule migrating and formulation for complex system

作　　者：朱伟[1,2] 刘冬梅[1] 肖继军[1] 池旭辉[3] 庞爱民[3] 肖鹤鸣[1] 

机构地区：[1]南京理工大学化工学院分子与材料计算研究所,南京210094 [2]嘉兴学院生物与化学工程学院,嘉兴314001 [3]中国航天科技集团公司四院四十二所,襄阳441003

出　　处：《固体火箭技术》2014年第5期678-683,共6页Journal of Solid Rocket Technology

基　　金：国防973项目(613142010102;613142010302)

摘　　要：用分子动力学(MD)方法,对(PEG/NG/BTTN)/NPBA/HMX/AP/PEG/N-100//HTPB/TDI复杂的推进剂/衬层模型体系进行295 K-NVT模拟研究,展示了组分分子的浓度分布和迁移状况,发现HMX和NPBA分子有向界面层迁移趋势,而AP则呈平均分布态势。以RDX等量取代HMX后所得新配方的MD模拟研究表明,前者拉伸模量(E)、体模量(K)和剪切模量(G)、柯西压(C12-C44)和K/G值均有明显下降,表明新配方的刚性、强度和延展性均有下降;新配方中引发键(N—NO2)最大键长(1.528)明显大于原配方中相应值(1.503),预示新配方感度增大、安全性将下降;比较RDX、HMX与其他组分之间的结合能,前者小于后者,预示新配方的相容性较差。Molecular dynamics（MD）simulation was applied to propellant/liner model（PEG/NG/BTTN）/NPBA/HMX/AP/PEG/N-100//HTPB/TDI at 295 K with NVT ensemble.Component concentration distribution and migration behavior were presented and analyzed.The simulation results show that HMX and NPBA have a tendency to migrate to interface,while AP tends to have a homogeneous distribution.Moreover,a new model built by replacing HMX with RDX equivalently was studied by the molecular dy-namic simulation.It is found that tensile modulus（E）,bulk modulus（K）,shear modulus（G）and Cauchy pressure（C12-C44）of the new formula decreas apparently.This implies that its stiffness,strength and ductibility are all decreased;The maximum bond length of the N—NO2 trigger bonds of the new formula（1.528 ？） is larger than that of the original formula（1.503 ？）,indicating that the sen-sitivity increases and safety decreases of the new formula.The results shows that the binding energies of HMX and other constituent is larger than RDX and other constituent indicate that compatibility of HMX and other constituent,which is better than RDX and other constituent.

关 键 词：推进剂/衬层界面 组分迁移 力学性能 感度 相容性 分子动力学模拟 

分 类 号：V512[航空宇航科学与技术—航空宇航推进理论与工程]