Informing air–carbon ablation modeling with theoretical calculations of atomic oxygen and nitrogen interacting with carbon surfaces

Nieman, Reed; Sands, Michael; Wang, Yingqi; Minton, Timothy K.; Mussoni, Erin E.; Engerer, Jeffrey Daniel; Guo, Hua

doi:10.1039/d3cp01354e

Informing air–carbon ablation modeling with theoretical calculations of atomic oxygen and nitrogen interacting with carbon surfaces

Journal Article · Mon May 15 00:00:00 EDT 2023 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d3cp01354e· OSTI ID:2311524

Nieman, Reed ^[1]; Sands, Michael ^[2]; Wang, Yingqi ^[3]; Minton, Timothy K. ^[4]; Mussoni, Erin E. ^[5]; Engerer, Jeffrey Daniel ^[6]; ^[3]

Univ. of New Mexico, Albuquerque, NM (United States); Texas Tech Univ., Lubbock, TX (United States)
Univ. of New Mexico, Albuquerque, NM (United States); Univ. of Colorado, Boulder, CO (United States)
Univ. of New Mexico, Albuquerque, NM (United States)
Univ. of Colorado, Boulder, CO (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: National Aeronautics and Space Administration (NASA); USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2311524

Alternate ID(s):: OSTI ID: 1984124

Report Number(s):: SAND--2023-05629J

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 22 Vol. 25; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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