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A reduced chemical reaction mechanism is developed and validated in the present study for multi-dimensional diesel HCCI engine combustion simulations. The motivation for the development of the reduced mechanism is to enhance the computational efficiency of engine stimulations. The new reduced mechanism was generated starting from an existing n-heptane mechanism (40 species and 165 reactions). The procedure of generating the reduced mechanism included: using SENKIN to produce the ignition delay data and solution files, using XSENKPLOT to analyze the base mechanism and to identify important reactions and species, eliminating unimportant species and reactions, formulating the new reduced mechanism, using the new mechanism to generate ignition delay data, and finally adjusting kinetic constants in the new mechanism to improve ignition delay and engine combustion predictions to account for diesel fuel cetane number and composition effects.

A transport equation residual model incorporating refined G-equation and detailed chemical kinetics combustion models has been developed and implemented in the ERC KIVA-3V release2 code for Gasoline Direct Injection (GDI) engine simulations for better predictions of flame propagation. In the transport equation residual model a fictitious species concept is introduced to account for the residual gases in the cylinder, which have a great effect on the laminar flame speed. The residual gases include CO2, H2O and N2 remaining from the previous engine cycle or introduced using EGR. This pseudo species is described by a transport equation. The transport equation residual model differentiates between CO2 and H2O from the previous engine cycle or EGR and that which is from the combustion products of the current engine cycle.