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硝基芳香族炸药的分子结构和撞击感度关系研究

Keywords: 密度泛函,键能,三硝基芳香族分子,原子化能,撞击感度

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Abstract:

计算并分析了18个三硝基芳香族炸药分子的原子化能以及原子化能与分子的电子结构能的比值与撞击感度的关联关系,进一步确证二级炸药分子结构性质与其撞击感度之间的相关性.结果发现分子的原子化能与撞击感度之间没有关联关系,而其原子化能与分子结构能的比值与撞击感度之间存在非常明显的线性相关性,而且分子结构的化学分类以及结构的对称性对这种关联关系有显著影响.同时进一步把研究结果与相关的文献进行分析比较,发现原子化能与分子结构能的比值与撞击感度之间存在线性相关性,这种相关性与大量文献报道的炸药分子最弱键的键离解能与撞击感度的相关性在理论意义上是可以相提并论的,前者对于问题的分析更显具体和细致.

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