Efforts in Modeling the Mechanics and Chemistry of Energetic Materials Across Scales

TL;DR

This paper reviews recent advances in multiscale modeling of energetic materials, integrating atomistic simulations with continuum models to better understand their mechanical and chemical behavior under various conditions.

Contribution

It introduces new tools and methods for transferring information from molecular dynamics to continuum models, including a hyperelastic model for TATB and a calibration procedure for chemical kinetics in RDX and HMX.

Findings

Development of a comprehensive non-linear hyperelastic continuum model for TATB.

Application of unsupervised learning to identify chemical decomposition kinetics.

Implementation of multiscale models in finite-element simulations of shock-to-detonation transition.

Abstract

Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in molecular dynamics codes to facilitate the subsequent information transfer to the continuum, i.e. finite elements simulation codes. Atomistic simulations have been augmented with the capability to follow specific deformation paths as well as local Lagrangian mechanical metrics, enabling the computation of materials flow stress surface. This mechanistic library allowed the construction of a comprehensive non-linear hyperelastic continuum model including crystal plasticity and twinning for TATB. Besides, recent advances in analyzing reactive molecular dynamics simulations with unsupervised learning algorithms has enabled the identification and calibration of chemical decomposition kinetics for RDX and TATB single crystal. In the present work, the procedure is applied to $\beta$-HMX and extended with the calibration of a multi-components equation of state. These two ingredients are implemented in a finite-element code in order to model the shock-to-detonation transition at the mesoscale level and to study dimensionality effects in quasi-static hotspots. Finally, these dedicated efforts towards a comprehensive multiscale modeling of explosives has also given rise to the need for new prospective experiments, discussed throughout the paper.