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Computational modeling of the mechanisms of the free radical-chain reaction of alkanes with oxygen. The oxidation of isobutane, n-butane, and isopentane

✍ Scribed by D. L. Allara; D. Edelson; K. C. Irwin

Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
766 KB
Volume
4
Category
Article
ISSN
0538-8066

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✦ Synopsis

A general computational method for obtaining complete solutions of time-dependent kinetic equations has been developed and applied to free radical-initiated reactions of alkanes with oxygen. The method has been applied to the low-temperature, peroxideinitiated oxidations of isobutane and isopentane. Using available independently measured and estimated values for the rate constants and activation parameters for each of the 20 proposed reaction steps for the oxidation of isobutane, the rates and products have been calculated for both the liquid phase and gas phase in the range of 1OO0-155"C. The calculated rates and products of oxidation agree with published experimental values. The oxidation of isopentane was examined by a 32-reaction model. The rate constants were estimated using values for the appropriate rate steps in the oxidation of n-butane and isobutane. The calculation of the oxidation rate and products agree with our experiments.

' Estimated from results of the induced decomposition of t-BuOnH; A. Factor,

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