Experimental and kinetic modeling study of oxidation of acetonitrile

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

doi:10.1016/j.proci.2020.07.043

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

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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 language	English
Journal	Proceedings of the Combustion Institute
Volume	38
Issue number	1
Pages (from-to)	575-583
ISSN	1540-7489
DOIs	https://doi.org/10.1016/j.proci.2020.07.043
Publication status	Published - 2021

Keywords

Ab initio theory
CHCN oxidation
Flow reactor experiments
Kinetic modeling

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10.1016/j.proci.2020.07.043

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title = "Experimental and kinetic modeling study of oxidation of acetonitrile",

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.",

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author = "Alzueta, {Mar{\'i}a U.} and Marta Guerrero and {\'A}ngela Millera and Paul Marshall and Peter Glarborg",

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T1 - Experimental and kinetic modeling study of oxidation of acetonitrile

AU - Alzueta, María U.

AU - Guerrero, Marta

AU - Millera, Ángela

AU - Marshall, Paul

AU - Glarborg, Peter

PY - 2021

Y1 - 2021

N2 - 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.

AB - 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.

KW - Ab initio theory

KW - CHCN oxidation

KW - Flow reactor experiments

KW - Kinetic modeling

U2 - 10.1016/j.proci.2020.07.043

DO - 10.1016/j.proci.2020.07.043

M3 - Journal article

AN - SCOPUS:85091505788

SN - 1540-7489

VL - 38

SP - 575

EP - 583

JO - Proceedings of the Combustion Institute

JF - Proceedings of the Combustion Institute

IS - 1

ER -

Experimental and kinetic modeling study of oxidation of acetonitrile

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Keywords

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