State-to-state dissociation and recombination modeling in DSMC using quasi-classical trajectory calculations for O + O2

Taiyo J. Wilson, Tzu Jung Pan, Kelly A. Stephani

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


A state-based approach is used to model dissociation and recombination reactions for O + O2 collisions using cross-section data from quasi-classical trajectory (QCT) calculations. The dissociation cross section data are fit to a functional form and interpolated for implementation in a DSMC (direct simulation Monte Carlo) solver. The QCT dissociation probabilities are expressed in terms of these cross sections. A two-step binary collision (TSBC) model employing detailed balance and microscopic reversibility is used to characterize the recombination probabilities in terms of the dissociation cross sections. The QCT database used in this work is rotationally-averaged, and as such will mainly assess the effect of the vibrational mode on dissociation and recombination. The performance of state-based dissociation and recombination models is assessed through comparisons to two phenomenological DSMC models: the total collision energy (TCE) model and the quantum-kinetic (QK) model. Comparisons are made using the following quantities: equilibrium total dissociation and recombination rates, equilibrium state-specific dissociation and recombination rates, nonequilibrium total dissociation rates. The evolution of temperatures, state distributions and number densities are also compared through a non-equilibrium isothermal heating case.

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

Publication series

NameAIAA Aerospace Sciences Meeting, 2018


OtherAIAA Aerospace Sciences Meeting, 2018
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Aerospace Engineering


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