Systematic Builder for All‐Atom Simulations of Plastically Bonded Explosives
Abstract
The shock to detonation transition in heterogeneous plastically bonded explosives is dominated by energy localization into hotspots that arise from the interaction of the shockwave with microstructural features and defects. The complex polycrystalline structure of these materials leads to a network of hotspot that can coalesce into deflagration and detonation waves. Significant progress has been made on the formation and potency of hotspots using atomistic simulations, but most of the work has focused on ideal and isolated defects. Hence, developed a method, denoted PBXGen, to build realistic PBX microstructures for all‐atom simulations. PBXGen is generally applicable, and we demonstrate it with two systems: an RDX‐polystyrene PBX with a 3D microstructure and a TATB‐polystyrene with columnar grains. The resulting structure exhibit key features of PBXs, albeit at smaller scales, and are validated against experimental mechanical and shock properties.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 08, 2022
- Source ID
- 10.1002/prep.202200003
Entities
People
- Alejandro Strachan
- Brenden W Hamilton
- Chunyu Li
- Lorena Alzate-Vargas
- Tongtong Shen
Organizations
- Oak Ridge National Laboratory
- Office of Naval Research
- Purdue University