Quasiclassical trajectory analysis of N2 + O2 and implications for hypersonic CFD

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

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

8 Scopus citations


Modern computational fluid dynamics tools simulate gas-phase chemical kinetics using empirical models based on historical shock tube data, leading to significant uncertainty. This paper presents a review of quasiclassical trajectory analysis and how it may be used to investigate physical mechanisms and develop next-generation kinetics models. We discuss nitrogen dissociation with collision partners N2, N and O2, and oxygen dissociation with collision partner N2. The QCT analysis shows that atomic nitrogen promotes the vibrational relaxation of N2, increasing the net dissociation rate. Park1 attributes this increase exclusively to a larger dissociation rate constant of N2 + N compared to N2+ N2, which we find to be incorrect. The vibrational energy removed due to dissociation, a necessary input to CFD, is found to strongly depend on the degree of thermal nonequilibrium. Finally, we define the support quantity S to assess which factors may be neglected for a reduced-order model. Using support, we show that simple dissociation is independent of the collision partner’s internal energy at thermal equilibrium for all reactions we have studied. These rigorous statistical analyses enable the development of next-generation models.

Original languageEnglish (US)
Title of host publication47th AIAA Thermophysics Conference, 2017
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
ISBN (Print)9781624104992
StatePublished - Jan 1 2017
Event47th AIAA Thermophysics Conference, 2017 - Denver, United States
Duration: Jun 5 2017Jun 9 2017

Publication series

Name47th AIAA Thermophysics Conference, 2017


Other47th AIAA Thermophysics Conference, 2017
Country/TerritoryUnited States

Bibliographical note

Publisher Copyright:
© 2017, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.


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