Abstract
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 (R2) 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 (R2 = 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.
Highlights
By using quantum chemical and thermodynamic calculations, new energetic molecules can be designed and characterized in terms of their geometry, density, and performance as explosives and propellants [1,2,3,4,5]
One of the most well-known measures of the sensitivity of an explosive is its impact sensitivity, which is determined by dropping a mass upon the sample, measuring the critical point at which a pre-decided fixed percentage of the drops will lead to an explosion
In the Bayesian framework, analysis of model complexity is built in by design, which leads us to somewhat different conclusions than those relying on the frequentist approach, in particular for the Storm et al data set
Summary
By using quantum chemical and thermodynamic calculations, new energetic molecules can be designed and characterized in terms of their geometry, density, and performance as explosives and propellants [1,2,3,4,5]. One of the most well-known measures of the sensitivity of an explosive is its impact sensitivity, which is determined by dropping a mass upon the sample, measuring the critical point at which a pre-decided fixed percentage of the drops will lead to an explosion. We refer to this critical point as the critical impact level of the material, which may either be given as the critical height (cm) or potential energy (J). The material inside and surrounding the hot-spots self-ignites and propagates into an explosion, provided that the hot-spot temperatures are sufficiently high.
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