Interfacial Properties of Heterogeneous Energetic Materials: A Molecular Dynamics Study

Interfacial properties and interactions between crystals and binders are thought to play a critical role in the initiation of high explosive (HE) formulations but are poorly understood. Using a model HE-binder system, we explore the physical properties of these interfaces through molecular dynamics (MD) simulations with a nonreactive force field. A workflow is developed for preparing MD simulation cells with arbitrarily oriented molecular crystal interfaces that enables rapid exploration of interfacial properties needed to inform structure-property relationships. Interconnections between surface/interfacial energetics, structure, rheology, phase transformations, and multicomponent mixing are examined as a function of crystal orientation and thermodynamic loading path.