Statistical analyses of quasiclassical trajectory data for air dissociation

Ross S. Chaudhry, Graham V Candler

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

39 Scopus citations


A large database of quasiclassical trajectory (QCT) results, sampled from Boltzmann distributions, is analyzed in aggregate. N2 +N2, N2 +N, N2 +O2, O2 +O2, and O2 +O interactions are considered for a temperature range of 4000 K to 30,000 K, including equilibrium and nonequilibrium test sets. For all of these reactions, the mechanics of dissociation are studied and found to be similar. The effect of collision partner internal energy on dissociation is found to be likely negligible. Vibration has a more pronounced effect on dissociation than rotation, which is found to be due to rotation increasing the centrifugal barrier. A variety of chemical kinetics models for CFD from the literature are also compared to the present data. The classic Marrone-Treanor [1] preferential dissociation model is found to accurately describe all data in the nonequilibrium test sets, but it neglects the effect of rotational energy on dissociation. A modified model is proposed that describes rates to within 22% and vibrational energy changes due to dissociation to within 4% of the dissociation energy. These data, insight about dissociation, and model findings should enable more accurate modeling of chemical kinetics for CFD.

Original languageEnglish (US)
Title of host publicationAIAA Scitech 2019 Forum
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
ISBN (Print)9781624105784
StatePublished - Jan 1 2019
EventAIAA Scitech Forum, 2019 - San Diego, United States
Duration: Jan 7 2019Jan 11 2019

Publication series

NameAIAA Scitech 2019 Forum


ConferenceAIAA Scitech Forum, 2019
Country/TerritoryUnited States
CitySan Diego


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