Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

Atomic nitrogen is formed in the high-temperature shock layer of hypersonic vehicles and contributes to the ablation of their thermal protection systems (TPSs). To gain atomic-level understanding of the ablation of carbon-based TPS, collisions of hyperthermal atomic nitrogen on representative carbon...

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Veröffentlicht in:The Journal of chemical physics 2020-11, Vol.153 (18), p.184702-184702
Hauptverfasser: Nieman, Reed, Spezia, Riccardo, Jayee, Bhumika, Minton, Timothy K., Hase, William L., Guo, Hua
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Sprache:eng
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Zusammenfassung:Atomic nitrogen is formed in the high-temperature shock layer of hypersonic vehicles and contributes to the ablation of their thermal protection systems (TPSs). To gain atomic-level understanding of the ablation of carbon-based TPS, collisions of hyperthermal atomic nitrogen on representative carbon surfaces have recently be investigated using molecular beams. In this work, we report direct dynamics simulations of atomic-nitrogen [N(4S)] collisions with pristine, defected, and oxidized graphene. Apart from non-reactive scattering of nitrogen atoms, various forms of nitridation of graphene were observed in our simulations. Furthermore, a number of gaseous molecules, including the experimentally observed CN molecule, have been found to desorb as a result of N-atom bombardment. These results provide a foundation for understanding the molecular beam experiment and for modeling the ablation of carbon-based TPSs and for future improvement of their properties.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0028253