Honors College Thesis


Comparing the autoignition performance of chemical kinetic models for toluene using data extracted from the literature Public Deposited

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  • Real transportation fuels contain a wide range of hydrocarbon species, and this complexity poses challenges for modeling. Surrogates with a simpler blend of hydrocarbon reference fuels can approximate the physical and chemical characteristics of real fuels and enable practical simulation of the reacting flows that occur in engines and combustors. Surrogates for gasoline, diesel, and jet fuels commonly include toluene as a representative for aromatic components. The literature contains several chemical kinetic models for toluene oxidation, but an inclusive and comprehensive comparison of these has not been performed. This study objectively compares the performance of toluene oxidation models and identifies the best-performing models. A performance metric was generated for each model accounting for differences in experimental and simulated ignition delay. I performed a sensitivity analysis of the high-performing CaltechMech model to further reveal reactions that independently, significantly affect the model’s performance. Experimental data were collected from the literature for measurements of toluene autoignition in shock tube experiments. I converted the data into the ChemKED standard data format and used the PyTeCK software for the validation of the kinetic models. All experimental data encoded in ChemKED for this study are openly available via the Prometheus online database.
  • Key Words: chemical kinetic model validation, ChemKED, autoignition, toluene
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