五种NH$_3$/空气氧化机理的比较分析
Comparative analysis of five NH$_3$/air oxidation mechanisms
AI总结：
本文基于计算奇异摄动算法分析了五种氨氧化机理在自燃过程中的点火延迟，发现预测差异源于化学失控的持续时间及含双氮组分的主导化学过程，而相似性在于热失控均由OH相关反应主导。
摘要：
在均质绝热自燃的背景下，对最近开发的五种氨氧化化学动力学机理进行了分析和比较。分析重点关注点火延迟，并基于被证明驱动该过程的爆炸模式。使用基于计算奇异摄动算法的算法工具，识别了负责生成爆炸模式的反应，以及与该模式关联最强的变量（组分质量分数和温度）。通过比较从每个机理获得的这些反应和变量集，能够将各机理预测结果的差异与特定反应相关联。识别出的导致不同点火延迟时间的主要差异涉及：(i) 化学和热失控的相对持续时间（相当规模的化学失控仅在部分机理中发展）和 (ii) 化学失控期间的主导化学过程（涉及含两个氮原子组分的化学仅在部分机理中活跃）。识别出的主要相似之处涉及热失控，特别是 (i) 化学活性，主要由生成OH的反应及其生成反应物的反应支撑，和 (ii) 热活性，由强放热的消耗OH的反应主导。
英文摘要：
Five recently developed chemical kinetics mechanisms for ammonia oxidation are analysed and compared, in the context of homogeneous adiabatic autoignition. The analysis focuses on the ignition delay and is based on the explosive mode that is shown to drive the process. Using algorithmic tools based on the Computational Singular Perturbation algorithm, the reactions responsible for the generation of the explosive mode are identified, along with the variables (species mass fractions and temperature) that associate the most to this mode. Comparison of these sets of reactions and variables, obtained for each mechanism, allows to correlate the differences in the predictive outcomes from the mechanisms with specific reactions. The major differences identified, which lead to different ignition delay times, relate to (i) the relative duration of chemical and thermal runaways (a sizeable chemical runaway develops only in some mechanisms) and (ii) the dominant chemistry during the chemical runaway (chemistry involving species with two nitrogen atoms is active only in some mechanisms). The major similarities identified refer to the thermal runaway and in particular to (i) the chemical activity, which is supported mainly by OH-producing reactions and by reactions producing their reactants and (ii) the thermal activity, which is dominated by strongly exothermic OH-consuming reactions.
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