A detailed chemical kinetic model for oxidation of methylamine has been developed, based on theoretical work and a critical evaluation of data from the literature. The rate coefficients for the reactions of CHNH + O CHNH / CHNH + HO, CHNH + H CH + NH, CHNH CHNH, and CHNH + O CHNH + HO were calculated from ab initio theory. The mechanism was validated against experimental results from batch reactors, flow reactors, shock tubes, and premixed flames. The model predicts satisfactorily explosion limits for CHNH and its oxidation in a flow reactor. However, oxidation in the presence of nitric oxide, which strongly promotes reaction at lower temperatures, is only described qualitatively. Furthermore, calculated flame speeds are higher than reported experimental values; the model does not capture the inhibiting effect of the NH group in CHNH compared to CH. More work is desirable to confirm the products of the CHNH + NO reaction and to look into possible pathways to NH in methylamine oxidation.

中文翻译：

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甲胺的氧化

基于理论工作和对文献数据的严格评估，已经开发出了详细的甲胺氧化化学动力学模型。从头算理论计算CH NH + O CH NH / CH NH + HO ，CH NH + H CH + NH ，CH NH CH NH和CH NH + O CH NH + HO的反应速率系数。根据间歇反应器，流动反应器，冲击管和预混火焰的实验结果验证了该机理。该模型可预测CH NH的爆炸极限及其在流动反应器中的氧化 然而，仅定性地描述在一氧化氮存在下的氧化，其在较低温度下强烈促进反应。此外，计算出的火焰速度高于报道的实验值。与CH相比，该模型没有捕获CH中NH基的抑制作用。需要更多的工作来确认CH NH + NO反应的产物，并探讨甲胺氧化中生成NH的可能途径。