TATB作为一种知名的钝感炸药,其敏感度和反应特性一直是含能材料研究领域的热点问题.采用从头算分子动力学方法,系统模拟了TATB在不同温度、压力以及含有黏结剂情况下的分解反应过程,并逐个分析这些因素对反应机理和反应速率的影响.结果显示:不同温度下反应机理基本保持不变,但反应速率受温度的影响较大;压力对反应前、后期有不同的影响;对于含有氟聚物黏结剂的体系,氟聚物会参与TATB的分解,并改变最终产物的组分.%As a well-known insensitive explosive,TATB has been a hot issue in the field of energetic materials due to its sensitivity and reaction characteristics.In this work,using the ab initio molecular dynamics method,we simulate the decomposition process of TATB at different temperatures and under different pressures,and with or without a binder,and analyze the effect of these factors on TATB's decomposition mechanism and reaction rate.The results show that the reaction mechanism keeps unchanged at different temperatures,while the reaction rate is greatly influenced by temperature.Pressure has different influences at earlier and latter reaction stage.We found that,for a system containing fluoropolymer binders,the fluorine polymers participate in the TATB decomposition and change the components of the final products.
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