Oxidation of methylamine

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

doi:10.1002/kin.21408

Oxidation of methylamine

Journal Article · Wed Aug 05 00:00:00 EDT 2020 · International Journal of Chemical Kinetics

DOI:https://doi.org/10.1002/kin.21408· OSTI ID:1866321

^[1]; Andreasen, Charlotte S. ^[2]; ^[2]; Qian, Rachel ^[3]; ^[3]

Technical Univ. of Denmark, Lyngby (Denmark); University of North Texas
Technical Univ. of Denmark, Lyngby (Denmark)
Univ. of North Texas, Denton, TX (United States)

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. In this work, the rate coefficients for the reactions of CH₃NH₂ + O₂ → CH₂NH₂ / CH₃NH + HO₂, CH₃NH₂ + H → CH₃ + NH₃, CH₃NH → CH₂NH₂, and CH₃NH + 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of North Texas, Denton, TX (United States)

Sponsoring Organization:: National Science Foundation (NSF); Orients Fund; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: Denmark Technical University

Grant/Contract Number:: SC0020952

OSTI ID:: 1866321

Alternate ID(s):: OSTI ID: 1853679

Journal Information:: International Journal of Chemical Kinetics, Journal Name: International Journal of Chemical Kinetics Journal Issue: 12 Vol. 52; ISSN 0538-8066

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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