Vibrational energy transfer and dissociation in O2 -N2 collisions at hyperthermal temperatures

The Journal of Chemical Physics
Daniil A Andrienko, Iain D Boyd

Abstract

Simulation of vibrational energy transfer and dissociation in O2-N2 collisions is conducted using the quasi-classical trajectory method on an ab initio potential energy surface. Vibrationally resolved rate coefficients are obtained in a high-temperature region between 8000 and 20 000 K by means of the cost-efficient classical trajectory propagation method. A system of master equations is constructed using the new dataset in order to simulate thermal and chemical nonequilibrium observed in shock flows. The O2 relaxation time derived from a solution of the master equations is in good agreement with the Millikan and White correlation at lower temperatures with an increasing discrepancy toward the translational temperature of 20 000 K. At the same time, the N2 master equation relaxation time is similar to that derived under the assumption of a two-state system. The effect of vibrational-vibrational energy transfer appears to be crucial for N2 relaxation and dissociation. Thermal equilibrium and quasi-steady state dissociation rate coefficients in O2-N2 heat bath are reported.

References

Apr 8, 2006·Annual Review of Physical Chemistry·R SchinkeP Fleurat-Lessard
Feb 8, 2013·The Journal of Chemical Physics·Marco PanesiThierry E Magin
Aug 2, 2013·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar
Nov 5, 2014·The Journal of Chemical Physics·Juan Carlos Castro-PalacioMarkus Meuwly
Aug 22, 2015·The Journal of Physical Chemistry. B·E GarciaM Cacciatore
Jan 17, 2016·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Mar 17, 2016·The Journal of Chemical Physics·Daniil A Andrienko, Iain D Boyd
Apr 14, 2017·Physical Chemistry Chemical Physics : PCCP·Ernesto GarciaCarles Martí
Jul 25, 2017·The Journal of Physical Chemistry. a·F Esposito, I Armenise

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Citations

Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Mar 1, 2021·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Jul 16, 2020·The Journal of Physical Chemistry. a·E GarciaA Laganà
Jul 28, 2021··Alessandro MunafòMaitreyee Sharma Priyadarshini
Jan 5, 2020··Narendra SinghThomas E. Schwartzentruber
Aug 6, 2019··Yu. E. Gorbachev, Yu. E. Gorbachev
Jan 5, 2021··Daniil AndrienkoAlexander J. Fangman
Jun 24, 2018··Iain D. BoydDaniil Andrienko

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