Dynamical Responses in Energetic Materials

Micro- and mesoscale (below 1 μm) phenomena play a dominant role in the resulting macroscopic properties for a wide variety of material types, e.g., soft matter, biological matter, complex fluids, composite materials or additively-manufactured materials. Predictive modelling and simulation of materials response requires multiscale modelling at length and time scales ranging from atomistic to continuum. Modelling and simulation at this scale is far from amenable to atomistic scale approaches, while continuum scale simulations lack the fidelity to properly include material microstructure and rely on phenomenological models to effectively recover and/​or estimate the physical processes occurring at the micro and mesoscales. Thus, a key gap in the theoretical foundation and computational methods exists at the microscale/​mesoscale across various scientific fields, where studies have been performed over an extensive scope of materials and applications, including, but not limited to, the life sciences (proteins, colloidal suspensions, bio-membranes, and micelles), industrial applications (surfactants, asphaltenes, and viscoelastic fluids), national defence applications (energetic material composites and liquid propellants), and novel materials (self-assembled block copolymers/​nanoparticles). We are developing novel particle-based mesoscale modelling tools for predicting the spatial-temporal energy release, heat transfer, mass transfer and chemical reactivity of energetic materials. We aim to establish a rigorous, well-founded, and general computational approach for systematic study directed toward identifying and characterising fundamental aspects of the dynamic response of energetic materials.