爆炸性晶体中的pi堆叠相互作用:对外部机械刺激的缓冲器
Chaoyang Zhang1, Xiaochuan Wang, Hui Huang
1Laboratory of Material Chemistry, Institute of Chemical Materials, China Academy of Engineering Physics, P.O. Box 919-327, Mianyang, Sichuan, PR China 621900. zcy19710915@yahoo.com.cn
Journal of the American Chemical Society
|June 6, 2008
概括
像TATB这样的爆炸物中的Pi堆叠相互作用有助于缓冲机械能量,降低灵敏度. 平面pi堆叠结构有效吸收冲击,通过将机械能量转化为分子间力量来防止爆炸.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 爆炸性水晶包装会影响敏感度.
- 在一些有能量的材料中,pi叠加的相互作用至关重要.
- 了解这些相互作用对于设计更安全的爆炸物至关重要.
研究的目的:
- 研究在机械应力下爆炸物的pi堆叠相互作用.
- 将pi堆叠结构与冲击灵敏度相关联.
- 阐明pi堆积在缓冲机械能中的作用.
主要方法:
- 在滑动和压缩下对2,4,6-三丁-1,3,5-三 (TATB) 的分子模拟.
- 对TATB (平面pi堆叠),FOX-7 (波形pi堆叠) 和HMX (没有pi堆叠) 的比较分析.
- 检查静电和范德瓦尔斯吸引力的变化.
主要成果:
- 在TATB中滑动层降低了静电吸引力,同时略微降低了vdW吸引力.
- 在TATB中沿c轴的压缩会增加VDW的吸引力,因为静电吸引力下降.
- 平面pi堆叠结构通过转换能量有效缓冲机械刺激.
结论:
- 堆叠结构,特别是平面结构,通过吸收机械能量来提高爆炸安全性.
- 这种能量转化为分子间力量可以防止分子振动,热点形成和爆炸.
- 堆叠提供了一个额外的机制,使爆炸物在稳定的分子结构之外具有低灵敏度.
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