Direct molecular simulation of oxygen dissociation

Maninder S. Grover; Thomas E. Schwartzentruber

doi:10.1063/1.5119590

Direct molecular simulation of oxygen dissociation

Maninder S. Grover, Thomas E. Schwartzentruber

Aerospace Engineering and Mechanics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

2 Scopus citations

Abstract

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 language	English (US)
Title of host publication	31st International Symposium on Rarefied Gas Dynamics, RGD 2018
Editors	Duncan Lockerby, David R. Emerson, Lei Wu, Yonghao Zhang
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735418745
DOIs	https://doi.org/10.1063/1.5119590
State	Published - Aug 5 2019
Event	31st International Symposium on Rarefied Gas Dynamics, RGD 2018 - Glasgow, United Kingdom Duration: Jul 23 2018 → Jul 27 2018

Publication series

Name	AIP Conference Proceedings
Volume	2132
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	31st International Symposium on Rarefied Gas Dynamics, RGD 2018
Country/Territory	United Kingdom
City	Glasgow
Period	7/23/18 → 7/27/18

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).

Publisher link

10.1063/1.5119590

Find It

Find It at U of M Libraries

Cite this

Direct molecular simulation of oxygen dissociation. / Grover, Maninder S.; Schwartzentruber, Thomas E.
31st International Symposium on Rarefied Gas Dynamics, RGD 2018. ed. / Duncan Lockerby; David R. Emerson; Lei Wu; Yonghao Zhang. American Institute of Physics Inc., 2019. 080005 (AIP Conference Proceedings; Vol. 2132).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Grover, MS & Schwartzentruber, TE 2019, Direct molecular simulation of oxygen dissociation. in D Lockerby, DR Emerson, L Wu & Y Zhang (eds), 31st International Symposium on Rarefied Gas Dynamics, RGD 2018., 080005, AIP Conference Proceedings, vol. 2132, American Institute of Physics Inc., 31st International Symposium on Rarefied Gas Dynamics, RGD 2018, Glasgow, United Kingdom, 7/23/18. https://doi.org/10.1063/1.5119590

@inproceedings{7c0e75a3faa34fed9634b8ec0ff23f43,

title = "Direct molecular simulation of oxygen dissociation",

abstract = "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.",

author = "Grover, {Maninder S.} and Schwartzentruber, {Thomas E.}",

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: {\textcopyright} 2019 Author(s).; 31st International Symposium on Rarefied Gas Dynamics, RGD 2018 ; Conference date: 23-07-2018 Through 27-07-2018",

year = "2019",

month = aug,

day = "5",

doi = "10.1063/1.5119590",

language = "English (US)",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

editor = "Duncan Lockerby and Emerson, {David R.} and Lei Wu and Yonghao Zhang",

booktitle = "31st International Symposium on Rarefied Gas Dynamics, RGD 2018",

}

TY - GEN

T1 - Direct molecular simulation of oxygen dissociation

AU - Grover, Maninder S.

AU - Schwartzentruber, Thomas E.

N1 - 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).

PY - 2019/8/5

Y1 - 2019/8/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85070673255&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85070673255&partnerID=8YFLogxK

U2 - 10.1063/1.5119590

DO - 10.1063/1.5119590

M3 - Conference contribution

AN - SCOPUS:85070673255

T3 - AIP Conference Proceedings

BT - 31st International Symposium on Rarefied Gas Dynamics, RGD 2018

A2 - Lockerby, Duncan

A2 - Emerson, David R.

A2 - Wu, Lei

A2 - Zhang, Yonghao

PB - American Institute of Physics Inc.

T2 - 31st International Symposium on Rarefied Gas Dynamics, RGD 2018

Y2 - 23 July 2018 through 27 July 2018

ER -

Direct molecular simulation of oxygen dissociation

Abstract

Publication series

Conference

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this