TY - JOUR

T1 - Refinement of State-Resolved Models for Chemical Kinetics Using the Data of Trajectory Calculations

AU - Kustova, E. V.

AU - Savelev, A. S.

AU - Lukasheva, A. A.

N1 - Kustova, E.V., Savelev, A.S. & Lukasheva, A.A. Refinement of State-Resolved Models for Chemical Kinetics Using the Data of Trajectory Calculations. Fluid Dyn 57 (Suppl 1), S46–S56 (2022). https://doi.org/10.1134/S0015462822601243

PY - 2023/1/9

Y1 - 2023/1/9

N2 - In simulations of strongly non-equilibrium gas flows, the most accurate results are obtained by detailed state-resolved approach. Modeling state-to-state vibrational-chemical kinetics requires data on the rate coefficients of chemical reactions depending on the vibrational states of reacting molecules. The present paper analyzes several previously described models of state-resolved reaction rate coefficients for air components. Using the data of state-of-the-art quasiclassical trajectory calculations, the simple semi-empirical Treanor‒Marrone model with dissociation from any vibrational level is improved. For this purpose, the parameter of model U is represented as a function of temperature and vibrational energy of reagents. For all dissociation reactions in air, recommendations are given on the optimal choice of parameters in the Arrhenius law and in the Treanor‒Marrone model; the suggested parameters provide an excellent agreement with the results of trajectory calculations in the temperature range of 1000–20 000 K for the entire range of vibrational energies of molecules. For Zeldovich exchange reactions, a simple and effective model is proposed, taking into account the vibrational excitation of both reagents and products.

AB - In simulations of strongly non-equilibrium gas flows, the most accurate results are obtained by detailed state-resolved approach. Modeling state-to-state vibrational-chemical kinetics requires data on the rate coefficients of chemical reactions depending on the vibrational states of reacting molecules. The present paper analyzes several previously described models of state-resolved reaction rate coefficients for air components. Using the data of state-of-the-art quasiclassical trajectory calculations, the simple semi-empirical Treanor‒Marrone model with dissociation from any vibrational level is improved. For this purpose, the parameter of model U is represented as a function of temperature and vibrational energy of reagents. For all dissociation reactions in air, recommendations are given on the optimal choice of parameters in the Arrhenius law and in the Treanor‒Marrone model; the suggested parameters provide an excellent agreement with the results of trajectory calculations in the temperature range of 1000–20 000 K for the entire range of vibrational energies of molecules. For Zeldovich exchange reactions, a simple and effective model is proposed, taking into account the vibrational excitation of both reagents and products.

KW - vibrational–chemical kinetics

KW - state-to-state model

KW - exchange reactions

M3 - Article

VL - 57

JO - Fluid Dynamics

JF - Fluid Dynamics

SN - 0015-4628

IS - Suppl 1

ER -