| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Structure-Property Relationships in Molecular Crystal Deformation
|
| Presentation Title |
Interconnections between High Explosive Mechanical Strength and Reactivity in the Buildup to Detonation |
| Author(s) |
Matthew P. Kroonblawd |
| On-Site Speaker (Planned) |
Matthew P. Kroonblawd |
| Abstract Scope |
Mechanochemical reactions underpin the functional characteristics of many technological materials, but fundamentals are particularly difficult to isolate in solid molecular high explosives (HEs). Using a multiscale modeling framework that is rooted in all-atom molecular dynamics (MD), we uncover a general physical descriptor that explains the interconnections between mechanical strength and chemically reactive processes that arise during HE shock initiation. Case studies are discussed that highlight the roles of anisotropic inelastic deformations of perfect crystals, shock interactions with microstructural defects, and ensuing impacts on chemistry. Massive multimicron-scale MD simulations are presented that reveal the fully coupled mechanical responses of a shocked HE with all-atom resolution. A general image analysis technique is described that can rigorously quantify similarities and differences in material responses across system size scales. Perspectives are given on using MD as an applied-research tool and routes to upscale molecualar insights. Prepared by LLNL under Contract DE-AC52-07NA27344. LLNL-ABS-866253. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties |