18种硝基炸药分子活化能、表面静电势与感度理论研究

A theoretical prediction of the relationships between the impact sensitivity and activation energies, electrostatic potentials in Eighteen nitro explosives

对18种炸药分子采用密度泛函DFT-BHand HLYP/6-311G＊＊方法进行优化及能量频率的计算,对计算出的活化能及静电势及其参数进行分析,发现其对撞击感度有很大的影响。本文首先对这18种炸药分子的活化能与实验撞击感度建立线性关系,发现Ea在250-400k J/mol范围内时,H50随着E_a的增加而增加,整体呈现正相关关系。随后对这18种炸药进行分类,分别为硝铵类、杂环类、三硝基芳香族类炸药化合物。分别对这三类炸药分子的实验撞击感度H_（50）与其各自的活化能、表面静电势建立定量关系,结果发现其相关系数很大（0.90＋）。此研究结果为预估炸药分子的撞击感度值提供了一定的理论依据和研究意义。

The calculation of eighteen nitro explosive molecules employs DFT-BHand HLYP/6-311 G＊＊method of Density Functional Theory to optimize the structures and work out energy and frequency. The calculated activation energies and electrostatic potentials are analyzed, at the same time, we found that it has a great influence on impact sensitivity.one relationship between the activation energies and the experimental impact sensitivities were established. When Ea is in the range of 250-400 k J/mol, H_（50） increases with Ea and shows a positive correlation. These explosives were then classified as Nitramines,Nitroheterocycles, Trinitro aromatics. The relationships between H_（50） and the activation energies, surface electrostatic potentials are established respectively with good correlations（0.90＋）.The results make a basis and value for predicting the impact sensitivity of explosive molecules.