Lawrence Livermore National Laboratory

A detailed chemical kinetic mechanism has been developed and used to study the oxidation of iso-octane in a jet-stirred reactor, flow reactors, shock tubes and in a motored engine. Over the series of experiments investigated, the initial pressure ranged from 1 to 45 atm, the temperature from 550K to 1700K, the equivalence ratio from 0.3 to 1.5, with nitrogen-argon dilution from 70% to 99%. This range of physical conditions, together with the combination of ignition delay time and species composition data, provide for a broad ranging test of the chemical kinetic mechanism. This mechanism has been developed based on our previous modeling studies of alkane combustion and, in particular, on our study of n-heptane oxidation. Experimental results of ignition behind reflected shock waves were used to develop and validate the predictive capability of reactivity of the reaction mechanism at both low and high temperatures.  Moreover, species composition data from flow reactors and a jet-stirred reactor were used to help complement and refine the low and intermediate temperature portions of the reaction mechanism, leading to good predictions of intermediate product formation in most cases.

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Curran, H. J., P. Gaffuri, W. J. Pitz, and C. K. Westbrook, "A Comprehensive Modeling Study of iso-Octane Oxidation," Combustion and Flame 129:253-280 (2002).