Determination of rate parameters based on NH2 concentration profiles measured in ammonia-doped methane–air flames

Viktor Samu; Tamás Varga; Igor Rahinov; Sergey Cheskis; Tamás Turányi

doi:10.1016/j.fuel.2017.10.019

Determination of rate parameters based on NH₂ concentration profiles measured in ammonia-doped methane–air flames

Viktor Samu, Tamás Varga, Igor Rahinov, Sergey Cheskis, Tamás Turányi^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

Abstract

The experiments of Rahinov et al. (Combust. Flame, 145 (2006) 105–116) measuring NH₂ concentration profiles in methane–air laminar flat flames doped with ammonia were re-evaluated. The flames were simulated with the FlameMaster code using a modified NOx combustion mechanism of the CRECK Modeling Group. Based on local sensitivity analysis results, Arrhenius parameters A, n, E of reaction steps NH₂ + H = NH + H₂ and NH₃ + OH = NH₂ + H₂O were selected for optimization, which took into account not only the experimental data of Rahinov et al., but also related direct measurements and theoretical determinations as optimization targets. The optimized mechanism described the measured concentration profiles better than the original one, while the new rate parameter values were within the prior uncertainty limits obtained from the evaluation of literature data. The optimization process also provided new posterior uncertainty limits, which are within the prior uncertainty limits.

Original language	English
Pages (from-to)	679-683
Number of pages	5
Journal	Fuel
Volume	212
DOIs	https://doi.org/10.1016/j.fuel.2017.10.019
State	Published - 15 Jan 2018

Funding

Funders	Funder number
Open University of Israel Research Authority	47324
European Cooperation in Science and Technology	CM1404
Emberi Eroforrások Minisztériuma
Ministry of National Infrastructure, Energy and Water Resources	21511034
Nemzeti Kutatási Fejlesztési és Innovációs Hivatal	K116117
National Research, Development and Innovation Office

Keywords

Ammonia-doped methane flame
Burner stabilized laminar flat flame
Mechanism optimization
NOx chemistry in combustion systems
Uncertainty of rate parameters

Access to Document

10.1016/j.fuel.2017.10.019

Cite this

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title = "Determination of rate parameters based on NH2 concentration profiles measured in ammonia-doped methane–air flames",

abstract = "The experiments of Rahinov et al. (Combust. Flame, 145 (2006) 105–116) measuring NH2 concentration profiles in methane–air laminar flat flames doped with ammonia were re-evaluated. The flames were simulated with the FlameMaster code using a modified NOx combustion mechanism of the CRECK Modeling Group. Based on local sensitivity analysis results, Arrhenius parameters A, n, E of reaction steps NH2 + H = NH + H2 and NH3 + OH = NH2 + H2O were selected for optimization, which took into account not only the experimental data of Rahinov et al., but also related direct measurements and theoretical determinations as optimization targets. The optimized mechanism described the measured concentration profiles better than the original one, while the new rate parameter values were within the prior uncertainty limits obtained from the evaluation of literature data. The optimization process also provided new posterior uncertainty limits, which are within the prior uncertainty limits.",

keywords = "Ammonia-doped methane flame, Burner stabilized laminar flat flame, Mechanism optimization, NOx chemistry in combustion systems, Uncertainty of rate parameters",

author = "Viktor Samu and Tam{\'a}s Varga and Igor Rahinov and Sergey Cheskis and Tam{\'a}s Tur{\'a}nyi",

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doi = "10.1016/j.fuel.2017.10.019",

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AU - Samu, Viktor

AU - Varga, Tamás

AU - Rahinov, Igor

AU - Cheskis, Sergey

AU - Turányi, Tamás

PY - 2018/1/15

Y1 - 2018/1/15

N2 - The experiments of Rahinov et al. (Combust. Flame, 145 (2006) 105–116) measuring NH2 concentration profiles in methane–air laminar flat flames doped with ammonia were re-evaluated. The flames were simulated with the FlameMaster code using a modified NOx combustion mechanism of the CRECK Modeling Group. Based on local sensitivity analysis results, Arrhenius parameters A, n, E of reaction steps NH2 + H = NH + H2 and NH3 + OH = NH2 + H2O were selected for optimization, which took into account not only the experimental data of Rahinov et al., but also related direct measurements and theoretical determinations as optimization targets. The optimized mechanism described the measured concentration profiles better than the original one, while the new rate parameter values were within the prior uncertainty limits obtained from the evaluation of literature data. The optimization process also provided new posterior uncertainty limits, which are within the prior uncertainty limits.

AB - The experiments of Rahinov et al. (Combust. Flame, 145 (2006) 105–116) measuring NH2 concentration profiles in methane–air laminar flat flames doped with ammonia were re-evaluated. The flames were simulated with the FlameMaster code using a modified NOx combustion mechanism of the CRECK Modeling Group. Based on local sensitivity analysis results, Arrhenius parameters A, n, E of reaction steps NH2 + H = NH + H2 and NH3 + OH = NH2 + H2O were selected for optimization, which took into account not only the experimental data of Rahinov et al., but also related direct measurements and theoretical determinations as optimization targets. The optimized mechanism described the measured concentration profiles better than the original one, while the new rate parameter values were within the prior uncertainty limits obtained from the evaluation of literature data. The optimization process also provided new posterior uncertainty limits, which are within the prior uncertainty limits.

KW - Ammonia-doped methane flame

KW - Burner stabilized laminar flat flame

KW - Mechanism optimization

KW - NOx chemistry in combustion systems

KW - Uncertainty of rate parameters

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