Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Nov 10, 2020
- Source ID
- 10.1063/5.0028253
Entities
People
- Bhumika Jayee
- Hua Guo
- Reed Nieman
- Riccardo Spezia
- Timothy K. Minton
- William L Hase
Organizations
- Air Force Office of Scientific Research
- Robert A. Welch Foundation
- Sorbonne University
- Texas Tech University
- University of Colorado
- University of New Mexico