Oxidation of methylamine

Peter Glarborg*, Charlotte S. Andreasen, Hamid Hashemi, Rachel Qian, Paul Marshall

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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 CH3NH2 + O2 → CH2NH2 / CH3NH + HO2, CH3NH2 + H→CH3 + NH3, CH3NH→CH2NH2, andCH3NH + O2 → CH2NH + HO2 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 CH3NH2 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 NH2 group in CH3NH2 compared to CH4. More work is desirable to confirm the products of the CH3NH + NO reaction and to look into possible pathways to NH3 in methylamine oxidation.
Original languageEnglish
JournalInternational Journal of Chemical Kinetics
Volume52
Issue number12
Pages (from-to)893-906
ISSN0538-8066
DOIs
Publication statusPublished - 2020

Keywords

  • Chemical kinetic model
  • Methylamine
  • Oxidation

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