固体火箭技术2024，Vol.47Issue(4)：493-500,8.DOI:10.7673/j.issn.1006-2793.2024.04.008
NEPE推进剂/衬层界面固化反应机理的理论研究
Theory study of curing reactions at NEPE propellant/liner adhesive interface
摘要
Abstract
The propellant/liner interface is a critical structure in the combustion chamber of solid rocket motors.Herein,the re-action mechanism of the nitrate ester plasticized polyether(NEPE)propellant/liner interface was investigated using density function-al theory(DFT),and the reaction pathways and transition state structures between different components in the interfacial structure were evaluated,including polyethylene glycol(PEG),glycerol(GO),triethanolamine(TEA),N,N,N′,N′-tetra(2-hydroxyethyl)eth-ylenediamine(THEED),toluene diisocyanate(TDI),isophorone diisocyanate(IPDI)and polyisocyanate desmodur(N-100).The Gibbs free energy curves of reaction paths between the different components were obtained.The results show that the competitive re-action between TDI and PEG,GO,TEA or THEED occurs in the second step of the modification reaction,i.e.,the hydrogen transfer reaction between the second—NCO group and the terminal hydroxyl group produces the product,namely polyurethane.The increase of terminal hydroxyl groups in the hydroxyl compounds favors the reaction with 2,4-TDI and has little effect on the 2,6-TDI system.In addition,a comparison of the reaction rate constants of the relevant elementary reaction rate-determining steps shows that the reac-tion rate constants of the 2,4-TDI system were mostly higher than the 2,6-TDI system,the IPDI system and the N-100 system.The elementary reaction PEG+INT1 occurs more readily,whereas the elementary reaction N-100/THEED occurs most slowly.关键词
NEPE固体推进剂/衬层/界面结构/密度泛函理论/基元反应Key words
NEPE solid propellant/liner/interfacial structure/density functional theory/elementary reaction分类
航空航天引用本文复制引用
桑丽鹏,李慧,闵辉海,刘晨,朱卫华..NEPE推进剂/衬层界面固化反应机理的理论研究[J].固体火箭技术,2024,47(4):493-500,8.基金项目
国家自然基金项目(22175059). （22175059）
