LAPSE:2023.35784
Published Article
LAPSE:2023.35784
Performance Investigation of Currently Available Reaction Mechanisms in the Estimation of NO Measurements: A Comparative Study
Ali Alnasif, Syed Mashruk, Masao Hayashi, Joanna Jójka, Hao Shi, Akihiro Hayakawa, Agustin Valera-Medina
May 23, 2023
Ammonia (NH3) has been receiving the attention of researchers as an alternative promising green fuel to replace fossil sources for energy production. However, the high NOx emissions are one of the drawbacks and restrictions of using NH3 on a broad scale. The current study investigates NO production/consumption for a 70/30 (vol%) NH3/H2 mixture using kinetic reaction mechanism concepts to shed light on the essential reaction routes that promote/inhibit NO formation. Sixty-seven kinetic reaction mechanisms from the literature have been investigated and compared with recently reported measurements at a wide range of equivalence ratios (ϕ) (0.6−1.4), atmospheric pressure and temperature conditions. Both numerical simulations and experimental measurements used the same combustion reactor configuration (premixed stabilized stagnation flame). To highlight the best kinetic model for the predicting of the NO experimental measurements of NO, a symmetric mean absolute percentage error (SMAPE) has been determined as a preliminary estimation by comparing both numerical and experimental measurements. The results found that the kinetic reaction mechanism of Glarborg showed an accurate prediction with a minor error percentage of 2% at all lean and stoichiometric conditions. Meanwhile, the kinetic model of Wang accurately predicted the experimental data with 0% error at ϕ = 1.2 and underestimated the mole fraction of NO at 1.4 ϕ with an error of 10%. The sensitivity analysis and rate of production/consumption of NO mole fractions analysis have also been implemented to highlight the most important reactions that promote/inhibit NO formation. At lean and stoichiometric conditions, Glarborg kinetic model shows that the kinetic reactions of HNO + H ⇌ NO + H2, HNO + O ⇌ NO + OH, and NH + O ⇌ NO + H are the most important reaction routes with considerable effect on NO formation for 70/30 (vol%) NH3/H2 mixture. In contrast, the reactions of NH2 + NO ⇌ N2 + H2O, NH2 + NO ⇌ NNH + OH, NH + NO ⇌ N2O + H, and N + NO ⇌ N2 + O significantly consume NO to N2, NNH, and N2O. Further, Wang’s mechanism illustrated the dominant effect of each HNO + H ⇌ NO + H2, N + OH ⇌ NO + H, NH + O ⇌ NO + H in NO formation and NH + NO ⇌ N2O + H, NH2 + NO ⇌ NNH + OH, and NH2 + NO ⇌ N2 + H2O in the consumption of NO mole fractions.
Keywords
ammonia, burner-stabilized stagnation flame, kinetic modeling, NO formation/consumption, reaction mechanisms
Suggested Citation
Alnasif A, Mashruk S, Hayashi M, Jójka J, Shi H, Hayakawa A, Valera-Medina A. Performance Investigation of Currently Available Reaction Mechanisms in the Estimation of NO Measurements: A Comparative Study. (2023). LAPSE:2023.35784
Author Affiliations
Alnasif A: College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK; Engineering Technical College of Al-Najaf, Al-Furat Al-Awsat Technical University, Najaf 31001, Iraq
Mashruk S: College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK [ORCID]
Hayashi M: Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan; Department of Aerospace Engineering, Tohoku University, 6-6-1, Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Jójka J: Institute of Thermal Engineering, Poznan University of Technology, 60-965 Poznan, Poland [ORCID]
Shi H: College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK
Hayakawa A: Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Valera-Medina A: College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK [ORCID]
Journal Name
Energies
Volume
16
Issue
9
First Page
3847
Year
2023
Publication Date
2023-04-29
Published Version
ISSN
1996-1073
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PII: en16093847, Publication Type: Journal Article
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LAPSE:2023.35784
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doi:10.3390/en16093847
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