摘要
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.
In order to put on a firmer theoretical basis for the relationship between the molecular structure and sensitivity to detonation,we study the atomization energy （Ae） for eighteen trinitro-aromatic explosive molecules and found that there is a nearly linear correlation between the impact sensitivity and the ratio of the atomization energy to the total molecular energy Ae/E of eight or nine explosive molecules.The results indicate that Ae/E can be used to explore the correlation with impact sensitivity in those explosives that have similar molecular structures.To further substantiat the correlation between the bond energy and the explosive sensitivity,our results have been compared with the other reports.Our correlation between bond energy and impact sensitivity is almost the same as others,although others investigated the relationship between the energy barriers or the bond dissociation energy against R—NO2 and the impact sensitivity.We find that the bond dissociation,the energy barriers against R—NO2 and the atomization energy scale by the molecular total energy （Ae/E） seem to be a same importance for the correlation between bond strength and impact sensitivity.After investigated the importance of groups in each molecule,it is found that the type and the number of group in the molecules dominate the correlation between the impact sensitivity and the energy of molecules in some extent.It is concluded that the correlation between bond strength and impact sensitivity is not general,but limited within certain classes of molecules and it is easily found in explosive molecules these is similar structure and perfect symmetry.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2014年第5期684-690,共7页
Journal of Sichuan Normal University（Natural Science）
基金
国家自然科学基金(11264008)资助项目
关键词
密度泛函
键能
三硝基芳香族分子
原子化能
撞击感度
density functional theory
bond strength
atomization energy
trinitro-aromatic molecule
impact sensitivity
