TATB初步热解离机理及温度作用规律的理论研究  

The Study of Initial Decomposition Mechanism of TATB and the Effect of Temperature

作　　者：吕美横 张雅琴 郑佳琦 朱俊 韩聪 李文泽[1] LYU Mei-heng;ZHANG Ya-qin;ZHENG Jia-qi;ZHU Jun;HAN Cong;LI Wen-ze(Shenyang University of Chemical Technology,Shenyang 110142,China;State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Dalian 116023,China)

机构地区：[1]沈阳化工大学理学院,辽宁沈阳110142 [2]大连化学物理研究所分子反应动力学国家重点实验室,辽宁大连116023

出　　处：《沈阳化工大学学报》2022年第2期112-116,共5页Journal of Shenyang University of Chemical Technology

基　　金：辽宁省科技厅博士启动项目(2020-BS-170);辽宁省教育厅项目(LQ2020012);2021级大学生创新创业训练计划项目(X202110149068)。

摘　　要：应用理论计算方法研究了高能钝感炸药TATB的初步解离机理及温度对其解离机理的影响.在室温下,TATB的主要初步解离通道都具有较高的能垒,解离难以发生,合理解释了TATB热稳定性好的原因.此外,温度变化对于含能材料的解离也具有影响,温度升高对于熵增反应影响较明显,当反应温度升至1500 K时,TATB的硝基解离变成了自发过程,且TATB分子上的两个硝基会发生连续解离.在高温下,硝基解离成为TATB的主要初步解离反应通道.The initial decomposition mechanism of high energy insensitive explosive TATB and the temperature effect on its dissociation mechanism have been investigated based on theoretical simulations.All of the primary initial dissociation channels of TATB had high energy barriers at room temperature, and dissociation is difficult to occur, which manifested the good thermal stability of TATB.Meanwhile, the temperature effect analysis has been discussed.The temperature affects processes with entropy increasing more.When the reaction temperature rose to 1500 K,the nitro group dissociation of TATB became a spontaneous process, moreover, two nitro groups of TATB dissociated in sequence.At high temperature, the nitro group dissociation became the primary initial decomposition channel of TATB.

关 键 词：TATB 初步解离机理 DFT 

分 类 号：O643.2[理学—物理化学]