关于加热速度对1,3,5-triamino-2,4,6-trinitrobenzene (TATB) 的热分解过程的影响的分子动力模拟研究
Xianfeng Wei1, Shan Sha2, Qingying Duan2
1School of National Defense & Nuclear Science and Technology, Southwest University of Science and Technology, Mianyang, 621010, People's Republic of China. unoqwei@126.com.
Journal of molecular modeling
|January 14, 2025
概括
该研究表明,增加1,3,5-triamino-2,4,6-trinitrobenzene (TATB) 的加热速度减缓了其热分解,并提高了其初始分解温度. 较低的加热速度产生更稳定的产品,如H2O,CO2和N2.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) 是一种高性能不敏感的爆炸物.
- 了解TATB的热分解对于其安全处理和应用至关重要.
- 加热速率对TATB分解动力学的影响需要进一步研究.
研究的目的:
- 研究不同加热速度对TATB的热分解机制的影响.
- 阐明加热速度和分解产品的形成之间的关系.
- 提供有关TATB的热稳定性和分解途径的见解.
主要方法:
- 使用LAMMPS包中的ReaxFF-lg力场进行了分子动力学 (MD) 模拟.
- 模拟涵盖了从20到80K/s的加热速率,在3003000K的温度范围内.
- Gaussian09用于BDE计算,OVITO用于反应产品的可视化和分析.
主要成果:
- 随着加热速度的增加,TATB的热分解率会降低.
- 随着加热速度的提高,TATB的初始分解温度会增加.
- 由于碎片碰撞的增加,较低的加热速度促进了更稳定的产品 (H2O,CO2,N2) 的形成.
结论:
- 加热速度显著影响TATB的热分解行为和产品分布.
- 较高的加热速度导致较少的稳定分解产物.
- 这些发现提高了对TATB热分解的理解,有助于安全处理和应用开发.
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