Computational Capabilities to Simulate the Dynamic Response of Materials at the Microscale: Model Development and Numerical Integration Schemes

Micro- and mesoscale phenomena play a dominant role in the resulting macroscopic properties for a wide variety of material types such as soft matter, biological matter, complex fluids, composite materials, or additively manufactured materials. Predictive modeling and simulation of materials response requires multiscale modeling at length and time scales ranging from atomistic to continuum. Modeling and simulation at this scale are 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 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, biomembranes, and micelles), industrial applications (surfactants, asphaltenes, and viscoelastic fluids), national defense applications (energetic material composites and liquid propellants), and novel materials (self-assembled block copolymers/​nanoparticles). The project aims to develop novel particle-based mesoscale modeling tools for predicting the spatial-temporal energy release, heat transfer, mass transfer, and chemical reactivity of materials. The major…