三硝基芳香族炸药的表面静电势、活化能与感度理论研究

A theoretical prediction of the relationships between the impact sensitivity and activation energy,electrostatic potential in Trinitro-aromatic-explosives

运用密度泛函DFT-BHand HLYP/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.

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 sta- tistical 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 cor- relations （0. 91 ＋ ）. Additionally, the relationships between the impact sensitivities h50% and the activation en- ergies, surface electrostatic potentials and their statistical parameters were also found, accompanied by good cor- relations （0. 95 ＋ ）. This investigation must be helpful to evaluate the impact sensitivities of explosives.