Validating chemistry-based models for the sub-shock sensitivity of energetic materials

The synthesis of new energetic materials is typically slow and laborious. Furthermore, most new explosives molecules are abandoned at an early stage in their development cycle owing to some combination of poor handling safety, performance, or density. Hence, the ability to reliably predict handling sensitivity and performance prior to synthesis could help us pursue only the promising candidate molecules. Recent theoretical and computational studies at LANL have provided fast and accurate methods for predicting the density and detonation properties of energetic materials using properties that can be derived just from their SMILES representations. Although connections between effective single-step reaction kinetics and handling sensitivity were identified in 1940s, it has nevertheless been challenging to predict the sensitivity of new explosives. We have demonstrated that gas- and condensed-phase quantum molecular dynamics simulations of the high temperature chemistry of energetic materials can reliably rank their sub-shock sensitivities. We shall review and validate these methods through their application to four sets of novel energetic materials containing a variety of functional groups.