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The molecular properties of energetic materials, including bond dissociation energy, electronic structure, and energetic transfer rate, are the main factors that determine the sensitivity of energetic materials, if the aggregation state and environmental conditions are ignored. The sensitivity and thermal stability of these materials can therefore be theoretically predicted. Researchers have conducted many fundamental investigations with regard to theoretical methods that could be used to predict mechanical and spark sensitivity of energetic materials based on quantum chemistry theory or molecular simulation, as reviewed by Qi-Long Yan and Svatopluk Zeman on page 1049.