Defence Systems Division, Norwegian Defence Research Establishment, P.O. Box 25, N-2027, Kjeller, Norway.
J Mol Model. 2020 Mar 4;26(4):65. doi: 10.1007/s00894-019-4269-z.
In order to predict the impact sensitivity of high explosives, we designed and evaluated several models based on the trigger linkage hypothesis and the Arrhenius equation. To this effect, we calculated the heat of detonation, temperature of detonation, and bond dissociation energy for 70 energetic molecules. The bond dissociation energy divided by the temperature of detonation proved to be a good predictor of the impact sensitivity of nitroaromatics, with a coefficient of determination (R) of 0.81. A separate Bayesian analysis gave similar results, taking model complexity into account. For nitramines, there was no relationship between the impact sensitivity and the bond dissociation energy. None of the models studied gave good predictions for the impact sensitivity of liquid nitrate esters. For solid nitrate esters, the bond dissociation energy divided by the temperature of detonation showed promising results (R = 0.85), but since this regression was based on only a few data points, it was discredited when model complexity was accounted for by our Bayesian analysis. Since the temperature of detonation correlated with the impact sensitivity for nitroaromatics, nitramines, and nitrate esters, we consider it to be one of the leading predictive factors of impact sensitivity for energetic materials.
为了预测高能炸药的撞击感度，我们基于引发连锁假说和阿累尼乌斯方程设计并评估了几种模型。为此，我们计算了 70 种含能分子的爆热、爆温以及键离解能。键离解能与爆温的商被证明是预测硝基芳烃撞击感度的一个很好的指标，决定系数（R）为 0.81。单独的贝叶斯分析考虑到模型复杂性，也给出了类似的结果。对于硝胺，撞击感度与键离解能之间没有关系。研究的模型都没有很好地预测硝酸酯的撞击感度。对于硝酸酯固体，键离解能与爆温的商显示出有希望的结果（R=0.85），但由于该回归仅基于少数数据点，因此当我们的贝叶斯分析考虑模型复杂性时，它就失去了可信度。由于爆温与硝基芳烃、硝胺和硝酸酯的撞击感度相关，我们认为它是高能材料撞击感度的主要预测因素之一。
