Comprehensive chemical kinetic modeling of toluene reference fuels oxidation

Important reactions in the toluene sub-mechanism of a chemical kinetic model for toluene reference fuels oxidation have been revised based on recent measurements and quantum chemical calculations. The revised model has been checked for validity against a wide range of experimental data including ignition delay in shock tube and rapid compression machine, species profiles in flow- and perfectly stirred reactors and laminar burning velocity. The model which consists of 635 reactions among 137 species, improves overall model predictions, especially at lean fuel–air ratios and flow- and perfectly stirred reactor conditions for both neat toluene and toluene in fuel blends. By using an appropriate gasoline surrogate fuel composition, the model has shown to successfully predict ignition delay times and laminar burning velocity for real gasoline at engine-relevant conditions. This suggests that mixtures with toluene and primary reference provide enough complexity for practical purposes.