1. Chemical evolution in nitrogen shocked beyond the molecular stability limit.
- Author
-
Lindsey RK, Bastea S, Lyu Y, Hamel S, Goldman N, and Fried LE
- Abstract
Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular dynamics simulations using a machine-learned interatomic potential. The model is shown to be capable of recovering the structure, dynamics, speciation, and kinetics in hot compressed liquid nitrogen predicted by first-principles molecular dynamics, as well as the measured principal shock Hugoniot and double shock experimental data, albeit without shock cooling. Our results indicate that a purely molecular dissociation description of nitrogen chemistry under shock compression provides an incomplete picture and that short oligomers form in non-negligible quantities. This suggests that classical models representing the shock dissociation of nitrogen as a transition to an atomic fluid need to be revised to include reversible polymerization effects., (© 2023 Author(s). Published under an exclusive license by AIP Publishing.)
- Published
- 2023
- Full Text
- View/download PDF