Abstract:
The Cooperative Agreement project continues the development of novel particle-based mesoscale modeling tools for predicting the spatial-temporal energy release of energetic materials (EMs) under shock and thermal loading, which includes a unique mesoscale description of chemical reactivity. The major scientific impact will be the establishment of a rigorous, but general computational approach for systematic study directed toward identifying and characterising fundamental aspects of the dynamic response of EMs, including post shock processes that involve long-time evolution of the decomposition products. Such characterisation would be an enhanced ability to tailor energy release rates and efficient coupling to the target predicated upon customer-defined needs via microstructure design. For verification and validation purposes, all components of this proposal will be intimately linked to atomistic simulations ensuring a multiscale physics-based computational capability. The development of the computational tools will be suitable for micro- and mesoscale modeling of any material whose dynamic response may involve energy release, but is not limited to such behaviour. Moreover, this work will fill a critical gap in establishing a modeling framework that accurately describes energy release and transport across time scales ranging from the atomistic through to the continuum.