NEPE推进剂/衬层界面形成机理的分子动力学模拟  

Molecular dynamics simulations on the formation mechanisms of NEPE propellant/liner interface

作　　者：桑丽鹏 冀金成[3] 李慧 杨根[2] 范家珂[3] 武祎晨 叶理欣 朱卫华 陶博文[1,2] SANG Lipeng;JI Jincheng;LI Hui;YANG Gen;FAN Jiake;WU Yichen;YE Lixin;ZHU Weihua;TAO Bowen(National Key Laboratory of Aerospace Chemical Power,Xiangyang 441003,China;Hubei Institute of Aerospace Chemical Technology,Xiangyang 441003,China;School of Chemistry and Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094,China)

机构地区：[1]航天化学能源全国重点实验室,襄阳441003 [2]湖北航天化学技术研究所,襄阳441003 [3]南京理工大学化学与化工学院,南京210094

出　　处：《固体火箭技术》2024年第6期815-823,共9页Journal of Solid Rocket Technology

基　　金：国家自然基金面上项目(22175059)。

摘　　要：为了探究硝酸酯增塑聚醚(NEPE)推进剂/衬层界面形成机理,运用分子动力学方法,对NEPE推进剂/衬层(聚乙二醇(PEG)/多官能度异氰酸酯(N-100)/NA/三苯基铋(TPB)体系与端羟基聚丁二烯(HTPB)/N,N-二(2-羟丙基)苯胺(LAP)/2,4-甲苯二异氰酸酯(2,4-TDI)/TPB)体系界面的形成过程进行了模拟。结果表明,NEPE推进剂中的分子最初会发生聚集,完成部分固化;随后慢慢向衬层靠近,进而部分分子会渗入到衬层体系并通过交联固化反应形成网络结构,最终形成推进剂/衬层界面。NEPE推进剂体系中PEG和NA不仅与N-100中的—NCO反应,也会与衬层表面上的—NCO基团发生反应。在5种可能的固化反应中,界面反应PEG/2,4-TDI/TPB的速率常数最大,其次是NEPE推进剂内反应NA/N-100/TPB,再次是界面间反应NA/2,4-TDI/TPB,速率常数最小的是NEPE推进剂内反应PEG/N-100/TPB和界面间反应HTPB/N-100/TPB,并且两者反应速率常数相当。NEPE推进剂/衬层界面处不同区域基团的分布并不均匀。To study the formation mechanisms of NEPE propellant/liner interface,molecular dynamics was used to simulate the formation process of propellant/liner(PEG/N-100/NA/TPB and HTPB/LAP/2,4-TDI/TPB)interface.The results show that the molecules in the NEPE propellant can aggregate and then partly undergo curing reactions.Afterwards,the NEPE propellant system will slowly approach the liner and permeate into it.Then the network structure in the system has been formed by cross-linking curing reactions.Finally the NEPE propellant/liner interface was produced.PEG and NA in the NEPE propellant can not only react with the—NCO groups of N-100,but also react with the—NCO groups on the surface of the liner.Among the five possible interfacial reactions,the interfacial PEG/2,4-TDI/TPB reaction has the largest reaction rate constant,followed by the NA/N-100/TPB reactions in the NEPE propellant,and then the interfacial NA/2,4-TDI/TPB reactions,and the PEG/N-100/TPB reactions in the NEPE propellant and the interfacial HTPB/N-100/TPB reactions has the smallest rate constant,whose reaction rate constants are comparable.The distribution of the active groups in different regions between the NEPE propellant/liner interface is uneven.

关 键 词：NEPE推进剂/衬层界面 分子动力学 形成机理 固化反应 反应速率常数 

分 类 号：V512[航空宇航科学与技术—航空宇航推进理论与工程]