SCIMITAR3D-V2.0: A versatile high-order accurate sharp-interface framework for compressible multi-material reactive simulations of heterogeneous energetic materials

1. Heterogeneities in shocked energetic materials are known to be the source of energy localization leading to initiation. However, continuum hydrocodes often fail to emulate the complex mechano-chemistry at the meso-scale features owing to modeling over-simplifications, framework limitations to multi-material interface tracking, limited numerical accuracy, and inconsistent constitutive relations. Here, we present a multi-physics framework capable of – first, computationally replicating, and then, discretely tracking – heterogeneities such as irregular crystal profiles, crystal-binder-void interfaces, intra-crystal pores/cracks, interface delaminations, fragment ejection etc., in a sharp manner. SCIMITAR3D-V2.0 uses a versatile pre-processing module enabling Boolean operations on the signed distance fields – sourced from either nano-CT microstructural images or analytical shapes (ex. cylindrical flyers) – to yield discrete phases for each crystal, binder, metal additives, and void fragments. Leveraging 5^th-order accurate flux schemes, a Riemann ghost-fluid treatment at material interfaces, atomistics-calibrated material models, reaction rate models, and fine grid resolving interfaces and reaction fronts down to atomistic scales, we present several model calculations demonstrating the capabilities of the framework for simulating impact-induced shock initiation of composite energetics.