Energy exchange rate coefficients in modeling carbon dioxide kinetics: calculation optimization

Authors

  • Viacheslav I. Gorikhovskii St. Petersburg State University, Universitetskaya nab., 7–9, St. Petersburg, 199034, Russian Federation https://orcid.org/0000-0002-3674-9238
  • Ekaterina A. Nagnibeda St. Petersburg State University, Universitetskaya nab., 7–9, St. Petersburg, 199034, Russian Federation

DOI:

https://doi.org/10.21638/11701/spbu01.2019.411

Abstract

Algorithms for calculation of vibrational energy exchange rate coefficients at the collisions of carbon dioxide molecules are considered in the paper. For numerical modeling of CO2 vibrational kinetics in the state-to-state approach, it is necessary to solve a system of differential equations for level populations of three vibrational CO2 modes at each step of calculations; the number of these equations is about several thousands. Right hand sides of these equations contain hundreds of thousands of energy exchange rate coefficients. From the numerical point of view, this modeling relates to the Big Data and requires developing rapid numerical methods or pre-calculations. Such amount of data also requires providing a fast data access. Up to the present time, for the state-to-state description of CO2 vibrational relaxation, only simplified kinetic schemes were used with limited number of vibrational levels and energy transitions. In the present paper, the problem is solved in the complete formulation. The complete sets of CO2 vibrational levels and energy transitions are taken into account. The effective scheme for calculation of vibrational energy exchange rate coefficients is proposed on the basis of parallel computations and code optimization as well as the optimal data structure for their storage.

Keywords:

vibrational kinetics, carbon dioxide, state-to-state approach, optimization of numerical calculations

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References

Литература

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References

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Kustova E.V., Nagnibeda E.A., Shevelev Yu.D., Syzranova N.G., “Different models for CO2 flows in a shock layer”, Shock Waves 21(3), 273–287 (2011). https://doi.org/10.1007/s00193-011-0324-0

Eremin A.V., Ziborov V. S., Shumova V.V., “Kinetics of CO2 dissociation at multi-modal vibrational nonequilibrium”, Chem. Phys. Reports 16(9), 1507–1520 (1997).

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Silva T., Grofulovi M., Klarenaar B. L.M., et al., “Kinetic study of low-temperature CO2 plasmas under non-equilibrium conditions. I. Relaxation of vibrational energy”, Plasma Sources Sci. Technol. 27(1), 015019 (2018). https://doi.org/10.1088/1361-6595/aaa56a

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Bartolomei M., Pirani F., Laganà A., Lombardi A., “A Full Dimensional Grid Empowered Simu-lation of the CO2 + CO2 Processes”, Journ. Comp. Chemistry 33, 1806–1819 (2012). https://doi.org/10.1002/jcc.23010

Billing C.D., “Semiclassical calculation of energy transfer in polyatomic molecules. II. The effect of anharmonic coupling terms”, Chem. Phys. 46, 123–131 (1980). https://doi.org/10.1016/0301-0104(80)85089-0

Clary D.C., “Ab initio calculations of vibrational relaxation rate coefficients for the collisions of CO2 with helium and neon atoms”, Chem. Phys. 65, 247–257 (1982). https://doi.org/10.1016/0301-0104(82)85073-8

Achasov O.V., Ragosin D. S., Rate Constants of V-V exchange for CO2-GDL: Preprint 16 (Institute of Heat and Mass Transfer, Minsk, Bielarus, 1986).

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Published

2019-11-28

How to Cite

Gorikhovskii, V. I., & Nagnibeda, E. A. (2019). Energy exchange rate coefficients in modeling carbon dioxide kinetics: calculation optimization. Vestnik of Saint Petersburg University. Mathematics. Mechanics. Astronomy, 6(4), 659–671. https://doi.org/10.21638/11701/spbu01.2019.411

Issue

Vol. 6 No. 4 (2019)

Section

Mechanics

License

Articles of "Vestnik of Saint Petersburg University. Mathematics. Mechanics. Astronomy" are open access distributed under the terms of the License Agreement with Saint Petersburg State University, which permits to the authors unrestricted distribution and self-archiving free of charge.