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• W3100179298 abstract "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." @default.
• W3100179298 created "2020-11-23" @default.
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• W3100179298 date "2020-11-10" @default.
• W3100179298 modified "2023-10-11" @default.
• W3100179298 title "Exploring reactivity and product formation in N(⁴S) collisions with pristine and defected graphene with direct dynamics simulations" @default.
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• W3100179298 doi "https://doi.org/10.1063/5.0028253" @default.
• W3100179298 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33187414" @default.
• W3100179298 hasPublicationYear "2020" @default.
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