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A modeling study of the oxidation of propionaldehyde in the negative temperature coefficient regime
Author(s) -
Kaiser E. W.
Publication year - 1987
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550190506
Subject(s) - chemistry , propionaldehyde , atmospheric temperature range , temperature coefficient , induction period , oxygen , kinetic energy , thermodynamics , acetaldehyde , analytical chemistry (journal) , environmental chemistry , organic chemistry , catalysis , physics , quantum mechanics , ethanol
A chemical kinetic reaction mechanism has been developed which describes the oxidation of propanal within the temperature range 400–700 K. This mechanism has been tested against data obtained by four experimental groups over a wide range of initial conditions. The induction period and the absolute rate of propanal consumption are predicted to within a factor of 2 for initial densities of oxygen and propanal ranging over factors of 400. The existence and location of the negative temperature coefficient in the consumption of propanal are also simulated properly. The yields of all major and most minor products are predicted to within a factor of 2 for the wide variety of initial conditions tested. Sensitivity analyses were carried out at 553 and 713 K to identify the reactions primarily responsible for controlling the rate of propanal consumption and the distribution of products.