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Title: Communication: Equilibrium rate coefficients from atomistic simulations: The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction at temperatures relevant to the hypersonic flight regime

Abstract

The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction is among the N- and O- involving reactions that dominate the energetics of the reactive air flow around spacecraft during hypersonic atmospheric re-entry. In this regime, the temperature in the bow shock typically ranges from 1000 to 20 000 K. The forward and reverse rate coefficients for this reaction derived directly from trajectory calculations over this range of temperature are reported in this letter. Results compare well with the established equilibrium constants for the same reaction from thermodynamic quantities derived from spectroscopy in the gas phase which paves the way for large-scale in silico investigations of equilibrium rates under extreme conditions.

Authors:
 [1];  [2];  [1];  [3]
  1. Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland)
  2. Air Force Research Laboratory, Space Vehicles Directorate, Kirtland AFB, New Mexico 87117 (United States)
  3. (United States)
Publication Date:
OSTI Identifier:
22416198
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AIR FLOW; CHEMICAL REACTION YIELD; CHEMICAL REACTIONS; COMPARATIVE EVALUATIONS; EQUILIBRIUM; NITRIC OXIDE; NITROGEN; OXYGEN; P STATES; REENTRY; S STATES; SHOCK WAVES; SPACE VEHICLES; SPECTROSCOPY; TRAJECTORIES

Citation Formats

Castro-Palacio, Juan Carlos, Bemish, Raymond J., Meuwly, Markus, E-mail: m.meuwly@unibas.ch, and Department of Chemistry, Brown University, Providence, Rhode Island 02912. Communication: Equilibrium rate coefficients from atomistic simulations: The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction at temperatures relevant to the hypersonic flight regime. United States: N. p., 2015. Web. doi:10.1063/1.4913975.
Castro-Palacio, Juan Carlos, Bemish, Raymond J., Meuwly, Markus, E-mail: m.meuwly@unibas.ch, & Department of Chemistry, Brown University, Providence, Rhode Island 02912. Communication: Equilibrium rate coefficients from atomistic simulations: The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction at temperatures relevant to the hypersonic flight regime. United States. doi:10.1063/1.4913975.
Castro-Palacio, Juan Carlos, Bemish, Raymond J., Meuwly, Markus, E-mail: m.meuwly@unibas.ch, and Department of Chemistry, Brown University, Providence, Rhode Island 02912. Sat . "Communication: Equilibrium rate coefficients from atomistic simulations: The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction at temperatures relevant to the hypersonic flight regime". United States. doi:10.1063/1.4913975.
@article{osti_22416198,
title = {Communication: Equilibrium rate coefficients from atomistic simulations: The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction at temperatures relevant to the hypersonic flight regime},
author = {Castro-Palacio, Juan Carlos and Bemish, Raymond J. and Meuwly, Markus, E-mail: m.meuwly@unibas.ch and Department of Chemistry, Brown University, Providence, Rhode Island 02912},
abstractNote = {The O({sup 3}P) + NO({sup 2}Π) → O{sub 2}(X{sup 3}Σ{sub g}{sup −}) + N({sup 4}S) reaction is among the N- and O- involving reactions that dominate the energetics of the reactive air flow around spacecraft during hypersonic atmospheric re-entry. In this regime, the temperature in the bow shock typically ranges from 1000 to 20 000 K. The forward and reverse rate coefficients for this reaction derived directly from trajectory calculations over this range of temperature are reported in this letter. Results compare well with the established equilibrium constants for the same reaction from thermodynamic quantities derived from spectroscopy in the gas phase which paves the way for large-scale in silico investigations of equilibrium rates under extreme conditions.},
doi = {10.1063/1.4913975},
journal = {Journal of Chemical Physics},
number = 9,
volume = 142,
place = {United States},
year = {Sat Mar 07 00:00:00 EST 2015},
month = {Sat Mar 07 00:00:00 EST 2015}
}