Experimental and kinetic modeling study of oxidation of acetonitrile

María U. Alzueta, Marta Guerrero, Ángela Millera, Paul Marshall, Peter Glarborg*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Oxidation of acetonitrile has been studied in a flow reactor in the absence and presence of nitric oxide. The experiments were conducted at atmospheric pressure in the temperature range 1150-1450 K, varying the excess air ratio from slightly fuel-lean to very lean. Oxidation of CH3CN was slow below 1300 K. Nitric oxide, hydrogen cyanide and nitrous oxide were detected as important products. A detailed chemical kinetic model for oxidation of acetonitrile was developed, based on a critical evaluation of data from literature. The rate coefficients for the reactions of CH3CN and CH2CN with O2 were calculated from ab initio theory. Modeling predictions were in satisfactory agreement with experiments. Calculations were sensitive to thermal dissociation of CH3CN and to the branching fraction for CH3CN + OH to CH2CN + H2O and HOCN + CH3, respectively. More work is desirable for these steps, as well as for reactions of CH2CN and HCCN.

Original languageEnglish
JournalProceedings of the Combustion Institute
ISSN1540-7489
DOIs
Publication statusAccepted/In press - 2020

Keywords

  • Ab initio theory
  • CHCN oxidation
  • Flow reactor experiments
  • Kinetic modeling

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