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Performance Investigation of Currently Available Reaction Mechanisms in the Estimation of NO Measurements: A Comparative Study

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  • Ali Alnasif

    (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)

  • Syed Mashruk

    (College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK)

  • Masao Hayashi

    (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)

  • Joanna Jójka

    (Institute of Thermal Engineering, Poznan University of Technology, 60-965 Poznan, Poland)

  • Hao Shi

    (College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK)

  • Akihiro Hayakawa

    (Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan)

  • Agustin Valera-Medina

    (College of Physical Sciences and Engineering, Cardiff University, Queen’s Building, Cardiff CF24 3AA, UK)

Abstract

Ammonia (NH 3 ) 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 NH 3 on a broad scale. The current study investigates NO production/consumption for a 70/30 (vol%) NH 3 /H 2 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 + H 2 , 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%) NH 3 /H 2 mixture. In contrast, the reactions of NH 2 + NO ⇌ N 2 + H 2 O, NH 2 + NO ⇌ NNH + OH, NH + NO ⇌ N 2 O + H, and N + NO ⇌ N 2 + O significantly consume NO to N 2 , NNH, and N 2 O. Further, Wang’s mechanism illustrated the dominant effect of each HNO + H ⇌ NO + H 2 , N + OH ⇌ NO + H, NH + O ⇌ NO + H in NO formation and NH + NO ⇌ N 2 O + H, NH 2 + NO ⇌ NNH + OH, and NH 2 + NO ⇌ N 2 + H 2 O in the consumption of NO mole fractions.

Suggested Citation

  • Ali Alnasif & Syed Mashruk & Masao Hayashi & Joanna Jójka & Hao Shi & Akihiro Hayakawa & Agustin Valera-Medina, 2023. "Performance Investigation of Currently Available Reaction Mechanisms in the Estimation of NO Measurements: A Comparative Study," Energies, MDPI, vol. 16(9), pages 1-30, April.
    • Handle: RePEc:gam:jeners:v:16:y:2023:i:9:p:3847-:d:1136981
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    References listed on IDEAS

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    1. Flores, Benito E, 1986. "A pragmatic view of accuracy measurement in forecasting," Omega, Elsevier, vol. 14(2), pages 93-98.
    2. Mashruk, Syed & Kovaleva, Marina & Alnasif, Ali & Chong, Cheng Tung & Hayakawa, Akihiro & Okafor, Ekenechukwu C. & Valera-Medina, Agustin, 2022. "Nitrogen oxide emissions analyses in ammonia/hydrogen/air premixed swirling flames," Energy, Elsevier, vol. 260(C).
    3. Choi, Sun & Lee, Seungro & Kwon, Oh Chae, 2015. "Extinction limits and structure of counterflow nonpremixed hydrogen-doped ammonia/air flames at elevated temperatures," Energy, Elsevier, vol. 85(C), pages 503-510.
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