TY - JOUR

T1 - State-resolved and two-temperature rate coefficients for CO+CO=CO2+C reaction

AU - Савельев, Алексей Сергеевич

AU - Кустова, Елена Владимировна

N1 - Publisher Copyright: © Published under licence by IOP Publishing Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/9/25

Y1 - 2020/9/25

N2 - Several state-resolved and two-temperature models for the rate coefficients of reaction CO+CO=CO2+C are assessed, and a new simple state dependent model is proposed. Various models for the two-temperature non-equilibrium factor are considered: the theoretical alpha-model and the models based on averaging the state-resolved rate coefficients over the Boltzmann distribution. It is shown that for the Starik model, taking into account vibrational excitation of the partner CO molecule as well as the reaction product does not affect the two-temperature reaction rate coefficients. If the vibrational excitation of only one CO molecule is taken into account, the Starik model and that proposed in this work with the parameter U = ∞ yield identical results. However, our model is more general since it is capable to account for the preferential reaction mechanism from high vibrational states. Two-temperature rate coefficients provided by the a-model agree well with the averaged state-to-state ones, but the parameter α cannot be fixed in the entire temperature range and has to be chosen according to the specific ratio T/Tv. Thus, our computationally efficient state-specific model is recommended for state-to-state flow simulations; when being averaged with different non-equilibrium vibrational distributions, it can be used for modeling two-temperature flows.

AB - Several state-resolved and two-temperature models for the rate coefficients of reaction CO+CO=CO2+C are assessed, and a new simple state dependent model is proposed. Various models for the two-temperature non-equilibrium factor are considered: the theoretical alpha-model and the models based on averaging the state-resolved rate coefficients over the Boltzmann distribution. It is shown that for the Starik model, taking into account vibrational excitation of the partner CO molecule as well as the reaction product does not affect the two-temperature reaction rate coefficients. If the vibrational excitation of only one CO molecule is taken into account, the Starik model and that proposed in this work with the parameter U = ∞ yield identical results. However, our model is more general since it is capable to account for the preferential reaction mechanism from high vibrational states. Two-temperature rate coefficients provided by the a-model agree well with the averaged state-to-state ones, but the parameter α cannot be fixed in the entire temperature range and has to be chosen according to the specific ratio T/Tv. Thus, our computationally efficient state-specific model is recommended for state-to-state flow simulations; when being averaged with different non-equilibrium vibrational distributions, it can be used for modeling two-temperature flows.

UR - https://iopscience.iop.org/article/10.1088/1757-899X/927/1/012001

UR - http://www.scopus.com/inward/record.url?scp=85093084845&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/4837fa52-3859-3b76-b9bc-6039f7725b60/

U2 - 10.1088/1757-899X/927/1/012001

DO - 10.1088/1757-899X/927/1/012001

M3 - Conference article

JO - IOP Conference Series: Materials Science and Engineering

JF - IOP Conference Series: Materials Science and Engineering

SN - 1757-8981

T2 - XIII International Conference on Applied Mathematics and Mechanics in the Aerospace Industry

Y2 - 6 September 2020 through 13 September 2020

ER -