A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1
Résumé
Di-isobutylene has received significant attention as a promising fuel blendstock, synthesized via biological routes, and is a short-listed molecule for the Co-Optima initiative. Di-isobutylene is also popularly used as an alkene representative in multi-component surrogate models for engine studies of gasoline fuels. However, there is limited experimental data available in the literature for neat diisobutylene under engine-like conditions. Hence, most existing di-isobutylene models have not been extensively validated, particularly at lower temperatures (< 1000 K). Most gasoline surrogate models include the di-isobutylene sub-mechanism published by Metcalfe et al. [1] with little or no modification. The current study is undertaken to develop a detailed kinetic model for di-isobutylene and validate the model using a wide range of relevant experimental data. Part 1 of this study exclusively focuses on the low-to intermediate temperature kinetics of di-isobutylene. An upcoming part 2 discusses the high-temperature model development and validation of the relevant experimental targets. Ignition delay time measurements for di-isobutylene isomers were performed at pressures ranging from 15-30 bar at equivalence ratios of 0.5, 1.0, and 2.0 diluted in air and the temperature range 650-900 K using two independent rapid compression machine facilities. In addition, speciation experiments of these isomers were performed in a jet-stirred reactor and in a rapid compression machine. A detailed kinetic model for di-isobutylene isomers is developed to capture the wide range of new experimental targets. For the first time, a comprehensive low-temperature chemistry submodel has been included. The differences in the important reaction pathways for the accurate prediction of the oxidation of the two DIB isomers are compared using reaction path analysis. The most sensitive reactions controlling the ignition delay time of DIB isomers under pressure and temperature conditions necessary for autoignition in engines are identified.
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