| Autor: |
Nieman R; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu., Sands M; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu., Wang Y; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu., Minton TK; Ann and H. J. Smead Department of Aerospace Engineering Sciences, University of Colorado, Boulder, CO 80303, USA., Mussoni EE; Thermal/Fluid Science and Engineering, Sandia National Laboratories, Livermore, CA 94550, USA., Engerer J; Fire Science and Technology, Sandia National Laboratories, Albuquerque, NM 87123, USA., Guo H; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA. hguo@unm.edu. |
| Abstrakt: |
To understand the gas-surface chemistry above the thermal protection system of a hypersonic vehicle, it is necessary to map out the kinetics of key elementary reaction steps. In this work, extensive periodic density functional theory (DFT) calculations are performed to elucidate the interaction of atomic oxygen and nitrogen with both the basal plane and edge sites of highly oriented pyrolytic graphite (HOPG). Reaction energies and barriers are determined for adsorption, desorption, diffusion, recombination, and several reactions. These DFT results are compared with the most recent finite-rate model for air-carbon ablation. Our DFT results corroborated some of the parameters used in the model but suggest that further refinement may be necessary for others. The calculations reported here will help to establish a predictive kinetic model for the complex reaction network present under hypersonic flight conditions. |
