Vibrational state-specific model for dissociation and recombination of the O2 (  3 Σg- )+O(  3 P) system in DSMC

The Journal of Chemical Physics
Tzu-Jung PanKelly A Stephani

Abstract

A vibrational state-specific model for dissociation and recombination reactions within the direct simulation Monte Carlo method is introduced to study the energy level dynamics of the O2 + O system. The state-resolved cross sections for vibrational relaxation and dissociation reactions are obtained from a rotationally averaged quasi-classical trajectory database based on the Varandas and Pais O2(  3Σg-)+O(  3P) potential energy surface. A two-step binary collision framework is outlined to characterize the vibrational state-resolved recombination probabilities, which are constrained by detailed balance for orbiting pair formation, and microscopic reversibility applied to the dissociation cross sections for orbiting pair stabilization. The vibrational state-to-state (STS) model is compared to the phenomenological total collision energy (TCE) and quantum kinetic (QK) models through a series of 0-d non-equilibrium relaxation calculations. A quasi-steady state (QSS) region is established in the vibrational temperature profiles of the TCE, QK, and STS models under non-equilibrium heating. This QSS region is a result of the competition between vibrational relaxation by vibrational-translational (VT) transitions and O2 dissociation. Th...Continue Reading

References

Feb 8, 2013·The Journal of Chemical Physics·Marco PanesiThierry E Magin
Jul 26, 2013·The Journal of Chemical Physics·L B IbraguimovaI E Zabelinskii
Aug 15, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·M PanesiR L Jaffe
Mar 17, 2016·The Journal of Chemical Physics·Daniil A Andrienko, Iain D Boyd
Jul 25, 2017·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar
Oct 23, 2017·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Apr 2, 2018·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar

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Citations

Mar 17, 2021·The Journal of Chemical Physics·Tzu-Jung Pan, Kelly A Stephani
Sep 5, 2020·The Journal of Physical Chemistry. a·Simone VenturiMarco Panesi

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