%0 Journal Article
%T 三硝基芳香族炸药的表面静电势、活化能与感度理论研究<br>A theoretical prediction of the relationships between the impact sensitivity and activation energy，electrostatic potential in Trinitro-aromatic- explosives
%A 刘媛媛
%A 李斌
%A 赵光明
%A 雷伟
%A 樊白娟
%J 原子与分子物理学报
%D 2017
%X 摘要：运用密度泛函DFT-BHandHLYP/6-311G**方法，对八种三硝基芳香族炸药分子进行全优化、能量频率计算，研究其各自的活化能、表面静电势等几种统计量。建立起这八种化合物实验撞击感度h50与分子表面静电势及统计量之间的定量关系，结果发现其相关系数很大(0.91+)。随后引入活化能影响因子，在撞击感度与分子活化能、分子表面静电势及其统计量之间建立关系模型，结果表明撞击感度与活化能、表面静电势及其他统计量之间存在很好的相关关系(0.95+)。这对预估炸药分子的撞击感度值有一定意义。<br>Abstract ：The structural optimization, energetic and frequency calculations were performed for eight trinitro-arimatic-explosives, and the activation energy, molecular surface electrostatic potentials (ESPs) and their statistical parameters were calculated at the DFT-BHandHLYP/6-311G** level. Several relationships between the ESPs or their statistical parameters and the experimental impact sensitivities were established, with good correlations (0.91+). Additionally, the relationships between the impact sensitivities h50% and the activation energies, surface electrostatic potentials and their statistical parameters were also found, accompanied by good correlations (0.95+). This investigation must be helpful to evaluate the impact sensitivities of explosives.
%K 撞击感度 分子活化能 分子表面静电势 三硝基芳香族炸药 BHandHLYP&lt
%K br&gt
%K Impact sensitivity molecular surface electrostatic potential activation energy trinitro-arimatic-explosive BHandHLYP
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17059&flag=1