Consistent kinetic and continuum dissociation models for high-temperature air

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

5 Scopus citations


We present analysis using recently developed continuum (rate-based) models for dissociation that are analytically consistent with kinetic (state specific cross-section based) models, which are formulated based on quantum chemistry predictions. The continuum model incorporates the effect of non-Boltzmann distributions, recently quantified and modeled using direct molecular simulation (DMS). The state specific rate model is verified from quasi-classical trajectory calculations and the continuum model from comparison to DMS ab-intio predictions. The kinetic rates are intended to be used in direct simulation Monte Carlo simulations (DSMC) and continuum models in computational fluid dynamics (CFD) simulations. Analytical consistency between kinetic and continuum models will ensure seamless integration of DSMC and CFD, a necessary requirement for multiscale hybird CFD-DSMC approaches. Finally, using rigorous mathematical arguments, a simplified correction to the equilibrium rate constant is derived, whose form is shown to resemble closely the popular Marrone-Treanor model, with additional terms explicitly accounting for rotational energy, centrifugal barrier and the role of non-Boltzmann distributions.

Original languageEnglish (US)
Title of host publicationAIAA Scitech 2020 Forum
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
Number of pages21
ISBN (Print)9781624105951
StatePublished - 2020
EventAIAA Scitech Forum, 2020 - Orlando, United States
Duration: Jan 6 2020Jan 10 2020

Publication series

NameAIAA Scitech 2020 Forum
Volume1 PartF


ConferenceAIAA Scitech Forum, 2020
Country/TerritoryUnited States

Bibliographical note

Funding Information:
This work was supported by the Air Force Office of Scientific Research by grants FA9550-16-1-0161 and FA9550-19-1-0219. Narendra Singh was partially supported by a Doctoral Dissertation Fellowship at the University of Minnesota. Authors are thankful to Dr. E. Torres for providing new DMS results and insightful discussions. Furthermore, discussions with Dr. R. Chaudhry, Dr. P. Valentini, and Prof. G Candler are greatly acknowledged.

Publisher Copyright:
© 2020, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

Copyright 2021 Elsevier B.V., All rights reserved.


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