Three-body collision based recombination rate constants from quasi classical trajectory calculations

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

Abstract

We present gas phase recombination rate constants computed using Quasi Classical Trajectory (QCT) data without a direct appeal to detailed balance. The recombination rate constant is the product of a triple collision rate and a probability of recombination from triple collisions. We evaluate the triple collision rate as a binary collision rate between colliding pairs and third particles using the lifetimes of colliding pairs from QCT simulations. The lifetimes of O + O2 collisions are shown to be much longer than for O + O pairs because the O2 internal modes absorb translational energy and trap the particles in their interaction potential. The recombination probabilities are calculated from three body QCT simulations where, per collision, recombination from O + O + O collisions is shown to be more likely than recombination from O + O + O2 collisions by a factor of ≈ 2. Even so, calculated recombination rate constants are shown to be dominated by O + O + O2 collisions because the triple collision rate involving O + O2 pairs is ≈ 10 times larger.

Original languageEnglish (US)
Title of host publicationAIAA Scitech 2021 Forum
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
Pages1-16
Number of pages16
ISBN (Print)9781624106095
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
Volume1 PartF

Conference

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

Bibliographical note

Funding Information:
The authors would like to express their immense gratitude to Dr. Richard Jaffe at NASA Ames Research Center for his role in this work. Dr. Jaffe was critical to the work?s success as the first author?s summer internship advisor at ARC. This research is supported the National Aeronautics and Space Administration (NASA) grant No. 80NSSC20K1061, and by the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-19-1-0219. The views expressed herein are those of the authors and do not necessarily represent the official policies or endorsements, either expressed or implied, of the AFOSR, NASA, or the US government.

Funding Information:
This research is supported the National Aeronautics and Space Administration (NASA) grant No. 80NSSC20K1061, and by the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-19-1-0219. The views expressed herein are those of the authors and do not necessarily represent the official policies or endorsements, either expressed or implied, of the AFOSR, NASA, or the US government.

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

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