PBT与固化剂的反应机理研究  

Theoretical study on the reaction mechanism of PBT with curing agent

作　　者：陈红瑞 周军伟 陈建发 万代红 张惠坤 毛成立 汪蓉[1] CHEN Hong-Rui;ZHOU Jun-Wei;CHEN Jian-Fa;WAN Dai-Hong;ZHANG Hui-Kun;MAO Cheng-Li;WANG Rong(Department of Polymer Science and Engineering,School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210023,China;Shanghai Space Propulsion Technology Research Institute,Shanghai 201100,China)

机构地区：[1]南京大学化学化工学院高分子科学与工程系,南京210023 [2]上海航天动力技术研究所,上海201100

出　　处：《原子与分子物理学报》2022年第6期1-7,共7页Journal of Atomic and Molecular Physics

基　　金：国防科技基础加强计划(2019JCJ QZD178);国家自然科学基金(21973041,21734005)。

摘　　要：本文采用密度泛函理论(DFT)研究了粘合剂端羟基3,3-双叠氮甲基氧杂环丁烷-四氢呋喃(BAMO-THF)共聚醚(PBT)和固化剂甲苯二异氰酸酯(TDI)模型化合物的结构性质.对粘合剂PBT和固化剂TDI进行了结构优化,通过计算与分析静电势能图,探究了固化反应可能的反应位点.PBT与TDI反应位点较多,易于形成网络结构.基于模型化合物,预测了四种可能的固化反应产物,计算了固化反应可能产物的结构和能量.确定了固化反应过程中热力学稳定结构,并对最可几的产物反应路径中的过渡态进行了计算,得到了最可能的固化反应的反应路径和活化自由能.该研究可为进一步分析PBT推进剂中涉及的老化反应提供依据.In this paper,the structures and properties of PBT binder and TDI model compound were studied by density functional theory(DFT)method.The structures of PBT binder and TDI were optimized.The possible reaction sites of curing reaction were explored by calculating and analyzing the electrostatic potential energy diagram related to the electrostatic potential distributions of PBT and TDI.There are many reaction sites between PBT and TDI,which is easy to form network structures.Based on the model compounds,four possible curing reaction products were predicted,and the structures and energies of these products were calculated.The thermodynamic stable structure of the curing reaction was determined,and the most probable reaction pathway and activation free energy of the curing reaction were obtained by calculating the transition state of the most probable product reaction path.This study can provide a basis for further analysis of the aging reaction involved in PBT propellants.

关 键 词：PBT推进剂 固化剂 固化反应 密度泛函理论 

分 类 号：O642[理学—物理化学]