Multiscale modeling

Delivering new modeling methods, discovering insights into material physics, and building next-generation material models to help solve complex engineering problems of national interest

Our group researches and models energetic materials—including high explosives (HEs)—and associated polymeric and metallic/ceramic materials over a wide range of length and time scales, including atomistic, meso-, and continuum scales. Our varied projects employ diverse simulation techniques such as:

• Exploring femtosecond excited-state chemistry via time-dependent density functional theory.
• Uncovering atomic-level details of hot-spot formation in HEs through grand-scale billion-atom molecular dynamics simulations.
• Providing critical insights into initiation and detonation processes with continuum-level magneto-hydrodynamic simulations.
• Developing chemically aware multi-physics models of viscoelastic response to support the design of polymeric components with superior structural, mechanical, and aging properties.

We also develop grain-scale HE material strength models and use shock simulations and detonation physics to streamline HE initiator design by determining the relationship between design parameters and performance. By explicitly incorporating electromagnetic physics at the continuum level, our approach produces fully coupled simulations from electrical stimulus through HE initiation.

Our group uses modern computer vision and machine learning (ML) methods to extract and/or identify structure–property relationships from non-destructive characterization data (for example, x-ray computed tomography) and employs statistical ML to analyze initiation sensitivity from binary response experiments.