Experimental and kinetic modeling study of oxidation of acetonitrile

被引：22

作者：

Alzueta, Maria U. ^{[1
]}

Guerrero, Marta ^{[1
]}

Millera, Angela ^{[1
]}

Marshall, Paul ^{[2
,3
]}

Glarborg, Peter ^{[4
]}

机构：

[1] Univ Zaragoza, Aragon Inst Engn Res I3A, Dept Chem & Environm Engn, Zaragoza 50018, Spain

[2] Univ North Texas, Dept Chem, 1155 Union Circle 305070, Denton, TX 76203 USA

[3] Univ North Texas, Ctr Adv Sci Comp & Modeling, 1155 Union Circle 305070, Denton, TX 76203 USA

[4] Tech Univ Denmark, DTU Chem Engn, DK-2800 Lyngby, Denmark

来源：

PROCEEDINGS OF THE COMBUSTION INSTITUTE | 2021年 / 38卷 / 01期

关键词：

CH3CN oxidation; flow reactor experiments; Ab initio theory; Kinetic modeling; RATE CONSTANTS; NITRIC-OXIDE; THERMAL-DECOMPOSITION; ELEVATED-TEMPERATURES; PYROLYSIS KINETICS; NITROGEN CHEMISTRY; ATOMIC-HYDROGEN; SHOCK-TUBE; AB-INITIO; RADICALS;

D O I：

10.1016/j.proci.2020.07.043

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

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 O-2 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. (C) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

引用

页码：575 / 583

页数：9

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