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Title: Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism

Abstract

This work presents revised detailed reaction mechanism for small hydrocarbons combustion with possibly full implementation of available kinetic data related to the prompt NO route via NCN. It was demonstrated that model predictions with the rate constant of reaction CH + N{sub 2} = NCN + H measured by Vasudevan and co-workers are much higher than experimental concentrations of NO in rich premixed flames at atmospheric pressure. Analysis of the correlations of NO formation with calculated concentrations of C{sub 2}O radicals strongly supports the inclusion of reaction between C{sub 2}O and N{sub 2} and reduction of the rate constant of reaction between CH and N{sub 2}. Rate constants of the reactions of NCN consumption were mostly taken from the works of Lin and co-workers. Some of these reactions affect calculated profiles of NCN in flames. Proposed modifications allow accurate prediction of NO formation in lean and rich flames of methane, ethylene, ethane and propane. Agreement of the experiments and the modeling was much improved as compared to the previous Release 0.5 of the Konnov mechanism. Satisfactory agreement with available measurements of NCN radicals in low pressure flames was also demonstrated. (author)

Authors:
 [1]
  1. Department of Mechanical Engineering, Technische Universiteit Eindhoven, P.O. Box 513, 5600 MB Eindhoven (Netherlands)
Publication Date:
OSTI Identifier:
21235977
Resource Type:
Journal Article
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 156; Journal Issue: 11; Other Information: Elsevier Ltd. All rights reserved; Journal ID: ISSN 0010-2180
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; NITRIC OXIDE; COMBUSTION KINETICS; ETHANE; ETHYLENE; METHANE; PROPANE; LAMINAR FLAMES; CYANIDES; NITROGEN COMPOUNDS; SIMULATION; ATMOSPHERIC PRESSURE; CORRELATIONS; Laminar premixed flames

Citation Formats

Konnov, A A. Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism. United States: N. p., 2009. Web. doi:10.1016/J.COMBUSTFLAME.2009.03.016.
Konnov, A A. Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism. United States. https://doi.org/10.1016/J.COMBUSTFLAME.2009.03.016
Konnov, A A. 2009. "Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism". United States. https://doi.org/10.1016/J.COMBUSTFLAME.2009.03.016.
@article{osti_21235977,
title = {Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism},
author = {Konnov, A A},
abstractNote = {This work presents revised detailed reaction mechanism for small hydrocarbons combustion with possibly full implementation of available kinetic data related to the prompt NO route via NCN. It was demonstrated that model predictions with the rate constant of reaction CH + N{sub 2} = NCN + H measured by Vasudevan and co-workers are much higher than experimental concentrations of NO in rich premixed flames at atmospheric pressure. Analysis of the correlations of NO formation with calculated concentrations of C{sub 2}O radicals strongly supports the inclusion of reaction between C{sub 2}O and N{sub 2} and reduction of the rate constant of reaction between CH and N{sub 2}. Rate constants of the reactions of NCN consumption were mostly taken from the works of Lin and co-workers. Some of these reactions affect calculated profiles of NCN in flames. Proposed modifications allow accurate prediction of NO formation in lean and rich flames of methane, ethylene, ethane and propane. Agreement of the experiments and the modeling was much improved as compared to the previous Release 0.5 of the Konnov mechanism. Satisfactory agreement with available measurements of NCN radicals in low pressure flames was also demonstrated. (author)},
doi = {10.1016/J.COMBUSTFLAME.2009.03.016},
url = {https://www.osti.gov/biblio/21235977}, journal = {Combustion and Flame},
issn = {0010-2180},
number = 11,
volume = 156,
place = {United States},
year = {Sun Nov 15 00:00:00 EST 2009},
month = {Sun Nov 15 00:00:00 EST 2009}
}