Direct molecular simulation of oxygen dissociation

Maninder S. Grover, Thomas E. Schwartzentruber

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

2 Scopus citations


This paper explores nonequilibrium dissociation and internal energy excitation of molecular oxygen due to O2 + O and O2 + O2 interactions using direct molecular simulation. The O2 + O interactions were modeled using a suite of nine potential energy surfaces proposed by Varga et al. [1] corresponding to O2 + O interactions in the ground electronic state of the interaction partners. O2 + O2 interactions were modeled using three potential energy surfaces proposed by Paukku et al. [2, 3]. Good agreement between experimental data in the literature and computational data presented in this study for vibrational excitation and dissociation due to O2 + O and O2 + O2 interactions is found.

Original languageEnglish (US)
Title of host publication31st International Symposium on Rarefied Gas Dynamics, RGD 2018
EditorsDuncan Lockerby, David R. Emerson, Lei Wu, Yonghao Zhang
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735418745
StatePublished - Aug 5 2019
Event31st International Symposium on Rarefied Gas Dynamics, RGD 2018 - Glasgow, United Kingdom
Duration: Jul 23 2018Jul 27 2018

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Conference31st International Symposium on Rarefied Gas Dynamics, RGD 2018
Country/TerritoryUnited Kingdom

Bibliographical note

Funding Information:
The authors are grateful to Prof. Donald Truhlar, Dr. Zoltan Varga, Dr. Yulia Paukku, and Ross Chaudhry for many discussions of the O3 and O4 problem. The research presented here is supported by the Air Force Office of Scientific Research (AFOSR) under grant no. FA9550-16-1-0161. The views and conclusions contained herein are those of the authors and should not be interpreted as representing the official policies or endorsements, either expressed or implied, of the AFOSR or the US government.

Publisher Copyright:
© 2019 Author(s).


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