Direct molecular simulation of dissociating oxygen under adiabatic and normal shock wave conditions

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

Abstract

We present direct molecular simulations (DMS) of rovibrational excitation and dissociation of oxygen in a constant-volume, adiabatic reactor and across a normal shock wave. This setup aims to reproduce the nonequilibrium conditions in the shock tube experiments of Ibraguimova et al. (JChemPhys 2013). We examine internal energy and vibrational population distributions of the O2 molecules at several stages of the process and observe overpopulated and depleted populations in the high-energy tail at different stages of dissociation. In the adiabatic simulations we observe how the characteristic length scales for vibrational relaxation and dissociation are affected by lowering the total enthalpy of the upstream gas. We then compare vibrational temperatures from our simulations with those inferred from the shock tube tests and obtain reasonable agreement. Finally, we compare the adiabatic reactor DMS calculations with the equivalent normal shock simulations. Our assessment is that, while the adiabatic reactor does a reasonable job of reproducing the thermo-chemical state of the shocked gas, it actually generates more severe initial nonequilibrium conditions than what is observed in the normal shock.

Original languageEnglish (US)
Title of host publicationAIAA Scitech 2021 Forum
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
Pages1-13
Number of pages13
ISBN (Print)9781624106095
DOIs
StatePublished - 2021
EventAIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2021 - Virtual, Online
Duration: Jan 11 2021Jan 15 2021

Publication series

NameAIAA Scitech 2021 Forum

Conference

ConferenceAIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2021
CityVirtual, Online
Period1/11/211/15/21

Bibliographical note

Funding Information:
The research is supported by the U.S. Air Force Office of Scientific Research (AFOSR) under grant FA9550-19-1-0219. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the AFOSR or the U.S. Government.

Publisher Copyright:
© 2021, American Institute of Aeronautics and Astronautics Inc, AIAA. All Rights Reserved.

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