Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime

Juan Carlos Castro-Palacio; Raymond J Bemish; Markus Meuwly

doi:10.1063/1.4913975

Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime

J Chem Phys. 2015 Mar 7;142(9):091104. doi: 10.1063/1.4913975.

Authors

Juan Carlos Castro-Palacio¹, Raymond J Bemish², Markus Meuwly¹

Affiliations

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, USA.

PMID: 25747053
DOI: 10.1063/1.4913975

Abstract

The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((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.