Predicting shock-initiated detonation in nanoporous energetic materials.

Since the invention of dynamite, we have empirically understood that microstructure governs how easily an explosive can be persuaded to release its chemical energy. But if we could more precisely predict the sensitivity of energetic materials, we could also optimize formulations for safe and reliable performance. Consequently, we present a mesoscale hydrodynamic simulation of a thin flyer-plate impacting a nanoporous explosive. The resulting short-pulse shock wave is concentrated by pores, where high pressures and temperatures initiate chemical reactions that build into a detonation. This simulation is the culmination of three related research efforts: characterization of nanoscale heterogeneities using ion-beam and electron microscopy, equation of state development using density functional theory, and parameterization of reaction models via small-scale photonic Doppler velocimetry experiments. We discuss the integration of these efforts and draw comparisons between the simulation and experimental data to explore future prospects for using simulations to predict safety, aid design, and tailor materials for optimal performance.