Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics
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摘要: 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。Abstract: 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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Key words:
- Keywords:TATB /
- thermal decomposition /
- ab initio molecular dynamics /
- binder
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图 3 3 500 K下TATB分解的主要产物和原子间成键数演化曲线((a)主要产物数目; (b)原子间成键数)
Figure 3. Main products and bond population curves of TATB decomposition at 3 500 K((a) Main product population; (b) bond population)
图 4 不同温度下TATB体系势能的演化曲线
Figure 4. Potential energy curves of TATB decomposition at different temperatures
图 5 不同密度和压力下TATB分解产物随时间的变化曲线
Figure 5. Products population curves of TATB at different densities and pressures
图 6 不同温度下含有氟聚物黏结剂和纯TATB体系的势能演化曲线
Figure 6. Potential energy curves of TATB with or without fluoropolymer binders at different temperatures
表 1 TATB晶格参数
Table 1. Lattice parameters of TATB
Method a/nm b/nm c/nm α/(°) β/(°) γ/(°) HASEM 0.909 0.901 0.648 107.79 91.80 119.88 Experiment[20] 0.901 0.903 0.681 108.59 91.82 119.97 
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表 2 TATB反应动力学参数
Table 2. Chemical kinetic parameters of TATB
Reaction step A/(lg s-1) Ea/(kJ·mol-1) Δq/(J·g-1) 1 31.8 127.30 925 2 30.0 209.76 -2 797
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