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Chemical evolution in nitrogen shocked beyond the molecular stability limit.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2023 Aug 28; Vol. 159 (8). - Publication Year :
- 2023
-
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.<br /> (© 2023 Author(s). Published under an exclusive license by AIP Publishing.)
Details
- Language :
- English
- ISSN :
- 1089-7690
- Volume :
- 159
- Issue :
- 8
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 37622598
- Full Text :
- https://doi.org/10.1063/5.0157238