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Simulation of chemical kinetic processes in combustion engine environments has become ubiquitous towards the understanding of combustion phenomenology, the evaluation of controlling parameters, and the design of configurations and/or control strategies. Such calculations are not free from error however, and the interpretation of simulation results must be considered within the context of uncertainties in the chemical kinetic model. Uncertainties arise due to structural issues (e.g., included/missing reaction pathways), as well as inaccurate descriptions of kinetic rate parameters and thermochemistry. In fundamental apparatuses like rapid compression machines and shock tubes, computed constant-volume ignition delay times for simple, single-component fuels can have variations on the order of factors of 2-4.

We describe a CHEMKIN-based multi-zone model that simulates the expected combustion variations in a single-cylinder engine fueled with iso-octane as the engine transitions from spark-ignited (SI) combustion to homogenous charge compression ignition (HCCI) combustion. The model includes a 63-species reaction mechanism and mass and energy balances for the cylinder and the exhaust flow. For this study we assumed that the SI-to-HCCI transition is implemented by means of increasing the internal exhaust gas recirculation (EGR) at constant engine speed. This transition scenario is consistent with that implemented in previously reported experimental measurements on an experimental engine equipped with variable valve actuation. We find that the model captures many of the important experimental trends, including stable SI combustion at low EGR (~0.10), a transition to highly unstable combustion at intermediate EGR, and finally stable HCCI combustion at very high EGR (~0.75).