Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation

Maninder S. Grover, Thomas E Schwartzentruber, Zoltan Varga, Donald G Truhlar

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

3 Citations (Scopus)

Abstract

We present a molecular level study of vibrational excitation and non-equilibrium dissociation of diatomic oxygen due to O2 + O interactions. O2 + O interactions are modeled using nine potential energy surfaces corresponding to 11A, 21A, 11A′′, 13A, 23A, 13A′′ 15A, 25A and 15A′′ states, which govern electronically adiabatic collisions of ground-electronic-state collisions of diatomic oxygen with atomic oxygen. Characteristic vibrational excitation times are calculated over a temperature range of T = 3000 K to T = 15000 K. We observe that the characteristic vibrational excitation time for O2 + O interactions is weakly dependent on temperature and increases slightly with increasing temperature. Vibrational excitation is slowest for interactions in the quintet spin state, with the 15A′′ state having the slowest excitation rate, and vibrational excitation is fastest on the 11A potential energy surface. Dissociation rate coefficients in the quasi-steady state agree well with experimental data. Furthermore, dissociation during the quasi-steady state is found to be three times faster when O2 + O interactions are included, compared to simulations including only O2 + O2 interactions.

Original languageEnglish (US)
Title of host publicationAIAA Aerospace Sciences Meeting
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
Edition210059
ISBN (Print)9781624105241
DOIs
StatePublished - Jan 1 2018
EventAIAA Aerospace Sciences Meeting, 2018 - Kissimmee, United States
Duration: Jan 8 2018Jan 12 2018

Publication series

NameAIAA Aerospace Sciences Meeting, 2018
Number210059

Other

OtherAIAA Aerospace Sciences Meeting, 2018
CountryUnited States
CityKissimmee
Period1/8/181/12/18

Fingerprint

Excitation energy
Potential energy surfaces
Oxygen
Electronic states
Temperature

Cite this

Grover, M. S., Schwartzentruber, T. E., Varga, Z., & Truhlar, D. G. (2018). Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation. In AIAA Aerospace Sciences Meeting (210059 ed.). (AIAA Aerospace Sciences Meeting, 2018; No. 210059). American Institute of Aeronautics and Astronautics Inc, AIAA. https://doi.org/10.2514/6.2018-0238

Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation. / Grover, Maninder S.; Schwartzentruber, Thomas E; Varga, Zoltan; Truhlar, Donald G.

AIAA Aerospace Sciences Meeting. 210059. ed. American Institute of Aeronautics and Astronautics Inc, AIAA, 2018. (AIAA Aerospace Sciences Meeting, 2018; No. 210059).

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

Grover, MS, Schwartzentruber, TE, Varga, Z & Truhlar, DG 2018, Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation. in AIAA Aerospace Sciences Meeting. 210059 edn, AIAA Aerospace Sciences Meeting, 2018, no. 210059, American Institute of Aeronautics and Astronautics Inc, AIAA, AIAA Aerospace Sciences Meeting, 2018, Kissimmee, United States, 1/8/18. https://doi.org/10.2514/6.2018-0238
Grover MS, Schwartzentruber TE, Varga Z, Truhlar DG. Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation. In AIAA Aerospace Sciences Meeting. 210059 ed. American Institute of Aeronautics and Astronautics Inc, AIAA. 2018. (AIAA Aerospace Sciences Meeting, 2018; 210059). https://doi.org/10.2514/6.2018-0238
Grover, Maninder S. ; Schwartzentruber, Thomas E ; Varga, Zoltan ; Truhlar, Donald G. / Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation. AIAA Aerospace Sciences Meeting. 210059. ed. American Institute of Aeronautics and Astronautics Inc, AIAA, 2018. (AIAA Aerospace Sciences Meeting, 2018; 210059).
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