四川大学学报（自然科学版）Issue(6)：1289-1298,10.DOI:10.3969/j.issn.0490-6756.2013.06.023
32个三硝基芳香族炸药分子的原子化能与其撞击感度的关系研究
Relationship of the atomization energy and impact sensitivity of thirty-two trinitro-aromatic-explosives
摘要
Abstract
A calculation of the atomization energy (Ae ) and the ratio of the atomization energy to the to-tal molecular energy Ae /E for trinitro-aromatic explosive molecules using density functional theory indi-cates that there is a nearly linear correlation between the impact sensitivity and the ratio of the atomiza-tion energy to the total molecular energy Ae /E of explosive molecules .A calculation in 32 molecules w hich have similar structure and almost include all of small and middle size trinitro-aromatic-explosives molecules shows that the correlation between the ratio of the atomization energy to the total molecular energy (Ae /E) and the impact sensitivity depends on the structure and activity of the molecules .For more clearer investigation of the relationship we have classified these 32 trinitro-aromatic explosive mole-cules into two groups according to whether it contains α-CH .It is found that there is a linear correlation between the values of Logh50% and the ratio of the atomization energy to the molecular total energy (Ae /E) in the group of compounds that does not containα-CH ,and this relationship is excellent .The rela-tion between the values of Logh50% and the ratio of the atomization energy to the molecular total energy (Ae /E) in the group of compounds that containsα-CH just exists ,and it reaches statistical significance (P=0 .0208<0 .05) .Based on the equation of the correlation we predict the impact sensitivities of eight explosive molecules in this paper .关键词
密度泛函/原子化能/三硝基芳香族炸药/撞击感度/分子结构Key words
density functional theory/atomization energy/trinitro-aromatic molecule/impact sensitivi-ty/molecular structure分类
化学化工引用本文复制引用
董光兴,程新路,李德华,葛素红,王雅丽..32个三硝基芳香族炸药分子的原子化能与其撞击感度的关系研究[J].四川大学学报（自然科学版）,2013,(6):1289-1298,10.基金项目
河西学院校长基金（200909）；国家自然科学基金 （）
