Multistage reaction pathways in detonating high explosives
Abstract
Atomistic mechanisms underlying the reaction time and intermediate reaction products of detonating high explosives far from equilibrium have been elusive. This is because detonation is one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. Here, large spatiotemporal-scale reactive molecular dynamics simulations validated by quantum molecular dynamics simulations reveal a two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine crystal. Rapid production of N2 and H2O within ∼10 ps is followed by delayed production of CO molecules beyond ns. We found that further decomposition towards the final products is inhibited by the formation of large metastable carbon- and oxygen-rich clusters with fractal geometry. In addition, we found distinct unimolecular and intermolecular reaction pathways, respectively, for the rapid N2 and H2O productions.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Nov 17, 2014
- Source ID
- 10.1063/1.4902128
Entities
People
- Aiichiro Nakano
- Ken-ichi Nomura
- Priya Vashishta
- Rajiv K. Kalia
- Ying Li
Organizations
- Argonne National Laboratory
- Office of Naval Research
- University of Southern California