Molecular simulation study of the stabilization process of NEPE propellant

作     者：Ling-ze Kong Ke-hai Dong Ai-min Jiang Chuan-lu Yang Yan-hui Tang Yun-dong Xiao Ling-ze Kong;Ke-hai Dong;Ai-min Jiang;Chuan-lu Yang;Yan-hui Tang;Yun-dong Xiao

作者机构：Department of Aircraft EngineeringNaval Aviation UniversityYantai264001China School of Physics and Optoelectronic EngineeringLudong UniversityYantai264001China 

出 版 物：《Defence Technology（防务技术）》 (Defence Technology)

年 卷 期：2023年第25卷第7期

页      面：220-230页

核心收录：

学科分类：0806[工学-冶金工程] 0817[工学-化学工程与技术] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0802[工学-机械工程] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：the support provided by the School of Physics and Optoelectronic Engineering of Ludong University 

主　　题：NEPE propellant Stabilizer Stabilization process Molecular simulation DFT VTST 

摘      要：In this reported study, the density functional theory(DFT) was used at the(U)B3LYP/6-311G(d,p) level to investigate the stabilization process of the nitrate ester plasticized polyether propellant(NEPE). Molecular simulations were conducted of the reaction that generates NO_(2), the autocatalytic and aging reaction triggered by the NO_(2), and the nitrogen dioxide absorption reaction of the stabilizers during the propellent stabilization process. These simulations were derived using the transition-state theory(TST)and variational transition-state theory(VTST). The simulation results suggested that the stabilization of the NEPE propellant consisted of three stages. First, heat and NO_(2) were generated during the denitrification reaction of nitroglycerine(NG) and 1,2,4-butanetriol trinitrate(BTTN) in the NEPE ***, nitroso products were generated by the reactions of N-Methyl-4-nitroaniline(MNA) and 2-nitrodiphenylamine(2NDPA) with NO_(2). Third, the stabilizers were exhausted and the autocatalytic reaction of NG and BTTN and the aging reaction of polyethylene glycol(PEG) were triggered by the heat and NO_(2)generated in the first stage. By comparing the energy barriers of the various reactions, it was found that the NO_(2)generated from the denitrification reaction significantly reduced the reaction energy barrier to 105.56-126.32 kJ/mol, also increased the reaction rate constant, and decreased the thermal stability and energetic properties of the NEPE propellant. In addition, the NO_(2)also weakened the mechanical properties of the NEPE propellant by attacking the-CH2groups and the O atoms in the PEG molecular chain. The energy barriers of the reactions of MNA and 2NDPA with NO_(2)(94.61-133.61 k J/mol) were lower than those of the autocatalytic and decomposition reactions of NG, BTTN, and the aging reactions of PEG(160.30-279.46 kJ/mol). This indicated that, by eliminating NO_(2), the stabilizer in the NEPE propellant can effectively prevent NO_(2)from