Assessing the impact of reaction rate variation on autoignition model performance: butanol

Side-by-side comparison of detailed kinetic models using a new tool to aid recognition of species structures reveals significant discrepancies in the published rates of many reactions and thermochemistry of many species. For example, in the supplementary data of the 2016 Combustion Symposium proceedings, of 2600 reactions identified in two or more models, 15% disagree by over an order of magnitude, and some by 31 orders of magnitude; of the species found in two or more models, 4% of standard enthalpy of formation values span more than 50 kJ/mol. We present a first automated assessment of the impact of these varying parameters on observable quantities of interest—in this case, autoignition delay—using literature experimental data. Three recent kinetic models for butanol were imported into a common database. Individual reaction rate parameters were varied based on the values encountered in over 70 combustion models from recent literature, creating a set of models for investigation. Separately, published experimental data were collected and converted into the standard YAML-based ChemKED format. The Cantera-based model validation tool, PyTeCK, was used to automatically simulate autoignition using the generated models and experimental data. All data and software used in this study are available openly.