A re-evaluation of the flow reactor experiments of Abián et al. (Abián, M.; Alzueta, M. U.; Glarborg, P. Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO. Int. J. Chem. Kinet. 2015, 47, 518−532, DOI: 10.1002/kin.20929) is presented. In these experiments, nitrogen oxide formation was measured at atmospheric pressure in the temperature range of 1700–1810 K using several mixtures containing different ratios of oxygen, nitrogen, and water vapor. On the basis of the mechanism of Abián et al., the two most important reaction steps for NO formation (reaction R1, NO + N = N₂ + O; reaction R2, N₂O + O = 2 NO) were identified by local sensitivity analysis. For the optimization of the Arrhenius parameters of these reaction steps, 25 data points measured by Abián et al., two direct rate coefficient measurements (73 data points), and one theoretical calculation were used. The obtained mechanism with the optimized Arrhenius parameters (reaction R1, A = 1.176 × 10¹⁰ cm³ mol^–1 s^–1, n = 0.935, and E/R = −693.68 K; reaction R2, A = 1.748 × 10¹⁶ cm³ mol^–1 s^–1, n = −0.557, and E/R = 14 447 K) described the results of the flow reactor experiments, direct measurements, and theoretical calculations much better compared to the Abián et al. mechanism and also several recent NO_x mechanisms. The rate coefficients of these elementary reactions were obtained with low uncertainty in the temperature range of 1600–2200 K.

中文翻译：

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N ₂ / O ₂ / H ₂ O高温混合物中NO的形成：速率系数的重新评估

对Abián等人的流动反应器实验的重新评估。（M.Abián；MU，Alzueta；Glarborg，P.在流动反应器中由N ₂ / O ₂混合物形成NO ：精确预测热NO。诠释 J.化学。Kinet。 2015年，47，518-532，DOI：10.1002 / kin.20929）被呈现。在这些实验中，使用几种包含不同比例的氧气，氮气和水蒸气的混合物，在大气压下在1700-1810 K的温度下测量了氮氧化物的形成。根据Abián等人的机理，NO形成的两个最重要的反应步骤（反应R1，NO + N = N ₂ + O；反应R2，N ₂O + O = 2 NO）通过局部敏感性分析确定。为了优化这些反应步骤的Arrhenius参数，使用了Abián等人测量的25个数据点，两个直接速率系数测量值（73个数据点）和一个理论计算。获得的具有最佳Arrhenius参数的机理（反应R1，A = 1.176×10 ¹⁰ cm ³ mol ^–1 s ^–1，n = 0.935，E / R = −693.68 K；反应R2，A = 1.748×10 ¹⁶ cm ³ mol ^–1 s ^–1，n = −0.557，并且E / R = 14 447 K）描述了流动反应器实验，直接测量和理论计算的结果，比Abián等人要好得多。机制，也有几个最近的NO _X的机制。这些基本反应的速率系数是在1600–2200 K的温度范围内获得的，具有较低的不确定性。