State-based transport and scattering properties for the O + O2 system

Sharanya Subramaniam; Kelly A. Stephani

doi:10.1063/1.5119644

State-based transport and scattering properties for the O + O₂ system

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

Abstract

A methodology is outlined for computing state-resolved transport collision integrals from potential energy surfaces (PES). This method is then applied to the O+O₂ system to compute the vibrational state to state (StS) collisional transport quantities based on the Varandas and Pais PES [1] and the recent ab initio surfaces developed by Varga et al. [2]. State-based potentials that describe the interaction of an O atom with an O₂ molecule at a particular vibrational level is extracted from the Varandas and Pais PES and the singlet 1 ¹ A′ surface by Varga et al., and are used to compute StS scattering profiles. Using these scattering results, StS diffusion cross-sections and the state-based ω^(1,1) collision integrals are computed for the two PESs used in this study. The cross-sections and collision integrals showed a dependence on the vibrational state of the O₂ molecule. Further, differences were also observed in these transport collisional properties for the two PESs considered.

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/10.1063/1.5119644
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

ASJC Scopus subject areas

Physics and Astronomy(all)

Online availability

10.1063/1.5119644

Library availability

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Cite this

State-based transport and scattering properties for the O + O₂ system. / Subramaniam, Sharanya; Stephani, Kelly A.
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. 150004 (AIP Conference Proceedings; Vol. 2132).

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

Subramaniam, S & Stephani, KA 2019, State-based transport and scattering properties for the O + O₂ system. in D Lockerby, DR Emerson, L Wu & Y Zhang (eds), 31st International Symposium on Rarefied Gas Dynamics, RGD 2018., 150004, 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/10.1063/1.5119644

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abstract = "A methodology is outlined for computing state-resolved transport collision integrals from potential energy surfaces (PES). This method is then applied to the O+O2 system to compute the vibrational state to state (StS) collisional transport quantities based on the Varandas and Pais PES [1] and the recent ab initio surfaces developed by Varga et al. [2]. State-based potentials that describe the interaction of an O atom with an O2 molecule at a particular vibrational level is extracted from the Varandas and Pais PES and the singlet 1 1 A′ surface by Varga et al., and are used to compute StS scattering profiles. Using these scattering results, StS diffusion cross-sections and the state-based ω(1,1) collision integrals are computed for the two PESs used in this study. The cross-sections and collision integrals showed a dependence on the vibrational state of the O2 molecule. Further, differences were also observed in these transport collisional properties for the two PESs considered.",

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note = "Funding Information: This work was supported by an Early Career Faculty grant from NASA{\textquoteright}s Space Technology Research Grants Program. The authors acknowledge Dr. Richard Jaffe and Dr. David Schwenke from NASA Ames Research Center for the useful discussions, and providing the energy eigen states and turning points for the Varga et al. surface. Publisher Copyright: {\textcopyright} 2019 Author(s).; 31st International Symposium on Rarefied Gas Dynamics, RGD 2018 ; Conference date: 23-07-2018 Through 27-07-2018",

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N2 - A methodology is outlined for computing state-resolved transport collision integrals from potential energy surfaces (PES). This method is then applied to the O+O2 system to compute the vibrational state to state (StS) collisional transport quantities based on the Varandas and Pais PES [1] and the recent ab initio surfaces developed by Varga et al. [2]. State-based potentials that describe the interaction of an O atom with an O2 molecule at a particular vibrational level is extracted from the Varandas and Pais PES and the singlet 1 1 A′ surface by Varga et al., and are used to compute StS scattering profiles. Using these scattering results, StS diffusion cross-sections and the state-based ω(1,1) collision integrals are computed for the two PESs used in this study. The cross-sections and collision integrals showed a dependence on the vibrational state of the O2 molecule. Further, differences were also observed in these transport collisional properties for the two PESs considered.

AB - A methodology is outlined for computing state-resolved transport collision integrals from potential energy surfaces (PES). This method is then applied to the O+O2 system to compute the vibrational state to state (StS) collisional transport quantities based on the Varandas and Pais PES [1] and the recent ab initio surfaces developed by Varga et al. [2]. State-based potentials that describe the interaction of an O atom with an O2 molecule at a particular vibrational level is extracted from the Varandas and Pais PES and the singlet 1 1 A′ surface by Varga et al., and are used to compute StS scattering profiles. Using these scattering results, StS diffusion cross-sections and the state-based ω(1,1) collision integrals are computed for the two PESs used in this study. The cross-sections and collision integrals showed a dependence on the vibrational state of the O2 molecule. Further, differences were also observed in these transport collisional properties for the two PESs considered.

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