(614e) Towards Understanding the Role of Microstructure in Energetic Material Response: Coarse-Grain Modeling and Simulation
Particle-based microscale simulation methods that utilize coarse-grain models offer a promising route for extending the attributes of atomistic modeling toward the mesoscale. We have developed such microscale methods based upon the constant-energy dissipative particle dynamics method that includes chemical reactions. Coarse-grain models of EMs have been built using the Multiscale Coarse-Graining approach. Time-resolved depictions of an EM responding to insult has been simulated for a variety of microstructures, including samples with intra- and inter-granular voids of varying shape, size and relative orientation, varying grain shapes and sizes, and polymer binder. A sampling of these results will be presented.