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

Chemistry discipline

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

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

Bibliographical note

Funding Information:
The authors thank the support of the Hungarian National Research, Development and Innovation Office – NKFIH grant K116117 and COST Action CM1404 “SmartCats”. The work of TV was supported by the ÚNKP-16-3 New National Excellence Program of the Ministry Of Human Capacities. IR acknowledges the support from The Open University of Israel Research Authority (Grant no 47324 ). IR and SC acknowledge the support of the Ministry of National Infrastructures, Energy and Water Resources (Grant no. 21511034 ). The authors acknowledge the helpful discussions with Ms. Ágota Busai and Ms. Éva Valkó.

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.",

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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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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.

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KW - Burner stabilized laminar flat flame

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