Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products

Research output

2 Citations (Scopus)

Abstract

Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with le results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

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reagents
vibrational states
coefficients
products
excitation
molecular relaxation
trajectories
nonequilibrium flow
shock waves
reaction kinetics
computer programs
air
predictions
simulation
temperature

Cite this

@article{4e7468889d444574a8a7a82642b69f30,
title = "Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products",
abstract = "Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with le results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.",
keywords = "POTENTIAL-ENERGY SURFACES, QUASI-CLASSICAL CALCULATIONS, THERMAL RATE CONSTANTS, DISSOCIATION-RECOMBINATION, BOUNDARY-LAYER, STATE, RELAXATION, FLOWS, KINETICS",
author = "Kustova, {E. V.} and Савельев, {Алексей Сергеевич} and Kunova, {O. V.}",
year = "2018",
month = "5",
day = "2",
doi = "10.1063/1.5034671",
language = "English",
volume = "1959",
journal = "AIP Conference Proceedings",
issn = "0094-243X",
publisher = "American Institute of Physics",

}

TY - JOUR

T1 - Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products

AU - Kustova, E. V.

AU - Савельев, Алексей Сергеевич

AU - Kunova, O. V.

PY - 2018/5/2

Y1 - 2018/5/2

N2 - Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with le results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

AB - Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with le results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

KW - POTENTIAL-ENERGY SURFACES

KW - QUASI-CLASSICAL CALCULATIONS

KW - THERMAL RATE CONSTANTS

KW - DISSOCIATION-RECOMBINATION

KW - BOUNDARY-LAYER

KW - STATE

KW - RELAXATION

KW - FLOWS

KW - KINETICS

UR - http://www.scopus.com/inward/record.url?scp=85047220128&partnerID=8YFLogxK

U2 - 10.1063/1.5034671

DO - 10.1063/1.5034671

M3 - Conference article

AN - SCOPUS:85047220128

VL - 1959

JO - AIP Conference Proceedings

JF - AIP Conference Proceedings

SN - 0094-243X

M1 - 060010

ER -