Quasiclassical trajectory analysis of oxygen dissociation via O2,O, and N2

Ross S. Chaudhry, Maninder S. Grover, Jason D. Bender, Thomas E. Schwartzentruber, Graham V. Candler

Research output: Chapter in Book/Report/Conference proceedingConference contribution

45 Scopus citations

Abstract

Quasiclassical trajectory analysis of oxygen dissociation is presented with conditions sampled from thermal equilibrium and nonequilibrium. Ground state O2 + O2 and O2 + O interactions both occur on several degeneracies, and so a total of 13 potential energy surfaces are used in the investigation. Spin and spatial degeneracy is found to have a moderate effect on the dissociation rate, and a strong effect on vibrational relaxation mechanisms in O2 + O. For a given thermal environment, the oxygen dissociation rate is found to be similar for all collision partners. The vibrational energy decrease due to dissociation, a necessary input to CFD, depends on the degree of thermal nonequilibrium, and a curve collapse with previous data for nitrogen dissociation is demonstrated. Finally, the effect of each reactive state on dissociation is quantified for both nitrogen and oxygen dissociation. The effect of collision partner’s internal energy on simple dissociation is probably negligible, and vibrational energy of the dissociating molecule has the strongest effect. These rigorous statistical analyses enable the development of physics-based models for CFD.

Original languageEnglish (US)
Title of host publicationAIAA Aerospace Sciences Meeting
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
ISBN (Print)9781624105241
DOIs
StatePublished - 2018
Externally publishedYes
EventAIAA Aerospace Sciences Meeting, 2018 - Kissimmee, United States
Duration: Jan 8 2018Jan 12 2018

Publication series

NameAIAA Aerospace Sciences Meeting, 2018

Other

OtherAIAA Aerospace Sciences Meeting, 2018
Country/TerritoryUnited States
CityKissimmee
Period1/8/181/12/18

Bibliographical note

Publisher Copyright:
© 2018, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

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