Chukwudubem Okafor | Searcharxiv

arXiv2026

High-fidelity simulations of shock initiation of an energetic crystal-binder system due to flyer impact

Meso-scale simulations of energy localization at hotspots provide closure models for multiscale frameworks of shock-to-detonation transition (SDT). Validation of such meso-scale calculations is challenging as direct comparison with experiments is constrained both by limitations of data acquisition in the experiments (e.g., of temperature fields) and modeling over-simplifications in the simulations. To address the latter problem and bring modeling closer to experiments, we advance a high-fidelity meso-scale computational framework for interface-resolved reactive calculations of shock initiation in plastic-bonded explosives (PBXs). Accurate resolution of shock and interfacial dynamics is achieved through higher-order (5th-order WENO) schemes, and sharp interface treatments are implemented for physically accurate material-material interactions. Recently obtained atomistics-consistent material models are used for HMX, with the grid resolution taken down to atomistic scale (O(nm)). The crystal geometries are obtained directly from experiments via nano-CT imaging. The impacting flyer plate, energetic crystal and binder are tracked as distinct phases, and flyer-binder impact and separation are simulated, capturing the flyer deformation and the effects of relief waves from the flyer surface. By combining these high-fidelity modeling components, we evaluate how closely simulations can approach experimental data. Overall, this work provides as assessment of which aspects of numerical treatment and material modeling have the greatest impact on meso-scale simulations of flyer-induced initiation of PBXs, and points to where further improvements are necessary.

physics.comp-ph↗

arXiv2024

On resolving meso-scale calculations of pore-collapse-generated hotspots in energetic crystals for consistency with atomistic models

Meso-scale calculations of pore collapse and hotspot formation in energetic crystals provide closure models to macro-scale hydrocodes for predicting the shock sensitivity of energetic materials. To this end, previous works obtained atomistics-consistent material models for two common energetic crystals, HMX and RDX, such that pore collapse calculations adhered closely to molecular dynamics (MD) results on key features of energy localization, particularly the profiles of the collapsing pores, appearance of shear bands, and the transition from viscoplastic to hydrodynamic collapse. However, some important aspects such as the temperature distributions in the hotspot were not as well captured. One potential issue was noted but not resolved adequately in those works, namely the grid resolution that should be employed in the meso-scale calculations for various pore sizes and shock strengths. Conventional computational mechanics guidelines for selecting meshes as fine as possible, balancing computational effort, accuracy and grid independence, were shown not to produce physically consistent features associated with shear localization. Here, we examine the physics of pore collapse, shear band evolution and structure, and hotspot formation, for both HMX and RDX; we then evaluate under what conditions atomistics-consistent models yield physically correct (considering MD as ground truth) hotspots for a range of pore diameters, from nm to microns, and for a wide range of shock strengths. The study provides insights into the effects of pore size and shock strength on pore collapse and hotspots, identifying aspects such as size-independent behaviors, and proportion of energy contained in shear as opposed to jet impact-heated regions of the hotspot. Areas for further improvement of atomistics-consistent material models are also indicated.

cond-mat.mes-hall↗