Performance Investigation of Currently Available Reaction Mechanisms in the Estimation of NO Measurements: A Comparative Study
Performance Investigation of Currently Available Reaction Mechanisms in the Estimation of NO Measurements: A Comparative Study
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DOI：
10.3390/en16093847
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发表时间：
2023-04
期刊：
影响因子：
3.2
通讯作者：
A. Alnasif;S. Mashruk;M. Hayashi;Joanna Jójka;Hao Shi;A. Hayakawa;A. Valera-Medina
中科院分区：
文献类型：
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作者：
A. Alnasif;S. Mashruk;M. Hayashi;Joanna Jójka;Hao Shi;A. Hayakawa;A. Valera-Medina
氨(NH3)作为一种有希望替代化石能源生产的绿色燃料，一直受到研究人员的关注。然而，高NOx排放是NH3广泛使用的缺点和限制之一。本研究使用动力学反应机理概念研究了70/30(体积%)NH3/H2混合气的NO生成/消耗，以阐明促进/抑制NO生成的基本反应途径。在很大的当量比(ϕ)(0.61.4)、大气压和温度条件下，对文献中的67个动力学反应机理进行了研究，并与最近报道的测量结果进行了比较。数值模拟和实验测量均采用相同的燃烧反应器结构(预混稳定滞止火焰)。为了突出预测NO实验测量的最佳动力学模型，通过比较数值测量和实验测量，确定了一个对称平均绝对百分比误差(SMAPE)作为初步估计。结果表明，Glarborg的动力学反应机理预测准确，在所有稀释度和化学计量比条件下的微小误差百分比为2%。同时，Wang的动力学模型在ϕ=1.2时准确地预测了实验数据，误差为0%；在1.4ϕ时低估了NO的摩尔分数，误差为10%。还进行了NO摩尔分数的敏感性分析和生产/消耗速率分析，以突出促进/抑制NO生成的最重要的反应。在贫氧和化学计量比条件下，Glarborg动力学模型表明，在70/30(体积%)⇌/H2混合气中，HNO+H⇌NO+H2、HNO+O⇌NO+OH和NH+O NH3 NO+H的动力学反应是最重要的反应途径，对NO的生成有相当大的影响。相比之下，NH_2+NO⇌N_2+H_2O、NH_2+NO_⇌_nNH+OH、NH+NO_⇌_2O+H和N+NO_⇌_2+O的反应显著地消耗NO为N_2、N_nH和N_2O。⇌NO+H、N+OH⇌NO+H、NH+O⇌NO+H以及NH+NO⇌N2O+H、NH_2+NO⇌NH_2+OH和NH_2+NO_⇌_2+H_2O对NO摩尔组分的消耗起主导作用。
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.