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Toward a physically based quantitative modeling of impact sensitivities.

Didier Mathieu¹

¹CEA, DAM, Le Ripault, F-37260 Monts, France. didier.mathieu@cea.fr

The Journal of Physical Chemistry. A

|February 16, 2013

Summary

This study estimates the impact sensitivity of nitro compounds by analyzing early exothermic reactions. A new method shows promise for predicting explosive decomposition, offering a practical alternative to complex empirical models.

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Area of Science:

Chemical kinetics
Energetic materials science
Computational chemistry

Background:

Explosive decomposition in nitro compounds is initiated by exothermic reactions.
The rate of energy transfer between molecules is critical for triggering decomposition.

Purpose of the Study:

To develop a practical method for estimating the impact sensitivity of nitro compounds.
To correlate early exothermic reaction rates with experimental impact sensitivity data.

Main Methods:

Estimating the rate of early exothermic reactions using energy content and X-NO2 bond dissociation energies.
Developing regression models based on a sensitivity index derived from reaction rates.
Analyzing correlations with gap test pressures and drop weight impact test data.

Main Results:

A sensitivity index was developed, showing strong correlation with gap test pressures.
Correlation with drop weight impact data was weaker but improved through subset analysis.
Straightforward regressions against the sensitivity index provided a practical estimation method.

Conclusions:

The developed method offers a practical and generalizable approach to estimate impact sensitivity.
This method provides a valuable alternative to purely empirical models for nitro compounds.
Further refinement may improve predictions for drop weight impact tests.