NEPE推进剂／衬层结构-性能MD模拟(Ⅰ)--简化模型界面固化反应展示和力学性能比较  

Molecular dynamics simulations of the structures and properties of NEPE propellant /liner(Ⅰ)——Illustrating curing reactions and comparing mechanical properties of the simplified models

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4期530-534,共5页Journal of Solid Rocket Technology

基　　金：国防973项目(613142010302)

摘　　要：为展示NEPE推进剂/衬层界面发生的交叉固化反应,设计搭建了PEG/N-100、HTPB/TDI和PEG/N-100//HTPB/TDI 3个简化模型,采用热力学方法,在扩展的MPCFF力场中,实现了不同体系的周期性分子动力学(MD)模拟,展示了界面交叉固化反应形成的新化学键(氨基甲酸酯键)。另外,求得并比较了三者的弹性力学性能。结果表明,推进剂/衬层体系弹性模量较大,亦即完成交叉固化反应后界面的刚性和强度都得到提高和改善,与实验事实相符。Simplified PEG/N-100,HTPB/TDI and PEG/N-100//HTPB/TDI models were designed and built in order to illustrate the cross curing reaction occurring at the NEPE propellant/liner interfaces.Periodic molecular dynamics simulation was conducted in MPCFF force field for these models. The carbamate bonds formed during the interface cross curing reaction were shown by thermodynamic method.Mechanical properties of different systems were calculated and analyzed. The results show that the elastic modulus of the propellant/liner bonded interface are larger than those of propellant and liner,indicating that stiffness and strength of the bonded interface are both increased and improved, which agrees with the experimental fact.

关 键 词：NEPE推进剂/衬层界面 固化反应 力学性能 分子动力学 

分 类 号：V512[航空宇航科学与技术—航空宇航推进理论与工程]