Energetic Materials

Understanding the response of energetic materials (EM) to thermal or shock loading at the atomistic level demands a highly accurate description of the reaction dynamics of multimillion‐atom systems to capture the complex chemical and mechanical behavior involved: nonequilibrium energy/mass transfer, molecule excitation and decomposition under high strain/heat rates, formation of defects, plastic flow, and phase transitions.

Metals and alloys

Alloy and microstructure optimization have led to impressive improvements in the strength of engineering metals, while the range of Young’s moduli achievable has remained essentially unchanged. This is because stiffness is insensitive to microstructure and bounded by individual components in composites. Here we design ultra-low stiffness in fully dense, nanostructured metals via the stabilization of a mechanically unstable, negative stiffness state of a martensitic alloy by its coherent integration with a compatible, stable second component

Polymers

We use molecular dynamics (MD) with a procedure to describe chemical reactions to predict the atomic structure and properties of the thermosetting polymer epoxy EPON-862 and curing agent DETDA.