Experimental and kinetic modeling study of oxidation of acetonitrile |
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| Authors: | María U Alzueta Marta Guerrero Ángela Millera Paul Marshall Peter Glarborg |
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| Institution: | 1. Aragón Institute of Engineering Research I3A, Department of Chemical and Environmental Engineering, University of Zaragoza, Zaragoza 50018, Spain;2. Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas, 1155 Union Circle #305070, Denton, TX 76203-5017, United States;3. DTU Chemical Engineering, Technical University of Denmark, Lyngby DK-2800, Denmark |
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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. |
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