Oxidation of methylamine. Issue 12 (5th August 2020)

• Record Type: Journal Article
• Authors: Glarborg, Peter; Andreasen, Charlotte S.; Hashemi, Hamid; Qian, Rachel; Marshall, Paul
• Is Part Of: International journal of chemical kinetics. Volume 52:Issue 12(2020)
• Page Start: 893
• Page End: 906
• Publication Date: 2020-08-05
• Subjects: chemical kinetic model -- methylamine -- oxidation; Chemical kinetics -- Periodicals; 541.394
• DOI: 10.1002/kin.21408
• Languages: English
• ISSNs: 0538-8066

Abstract

Abstract: 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 CH 3 NH 2 + O 2 → CH 2 NH 2 / CH 3 NH + HO 2, CH 3 NH 2 + H → CH 3 + NH 3, CH 3 NH → CH 2 NH 2, and CH 3 NH + O 2 → CH 2 NH + HO 2 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 CH 3 NH 2 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 2 group in CH 3 NH 2 compared to CH 4 . More work is desirable to confirm the products of the CH 3 NH + NO reaction and to look into possible pathways to NH 3 in methylamine oxidation.