由外部电场引起的DATB初始分解
Dan Hong1,2, Wei Zeng3, Zheng-Tang Liu4
1School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People's Republic of China.
电场可以引爆1,3-Diamino-2,4,6-trinitrobenzene (DATB) 的爆炸物. 沿着特定方向应用电场会导致结构变形,并通过激发电子启动分解,导致C-N键断裂.
科学领域:
- 计算化学是一种计算化学.
- 材料科学 是一种材料科学.
- 爆炸物工程 爆炸物工程
背景情况:
- 1,3-Diamino-2,4,6-trinitrobenzene (DATB) 是一种具有可取性质的酸芳香爆炸物.
- 众所周知,电场可以在DATB中启动引爆.
研究的目的:
- 通过使用第一原理计算,研究DATB在电场下的初始分解机制.
- 了解电场方向如何影响DATB的结构和电子特性.
主要方法:
- 第一原则计算.第一原则计算.
- 电子结构的分析.
- 红外光谱学.红外光谱学.
主要成果:
- 电场诱导DATB中的基群旋转和结构变形.
- 沿[100]或[001]方向应用电场会通过电子激发导致C-N键分解.
- 沿[010]方向的电场对DATB分解的影响最小.
结论:
- 该研究提供了对DATB在电场下的能量转移和分解途径的视觉视角.
- 由于特定的电场取向,C-N键断被确定为由电子激发启动的初级分解机制.
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