A combustion mechanism reduction method based on entropy production analysis in fuel auto-ignition and laminar flames

This study provides a chemical mechanism reduction strategy based on entropy production analyses in both auto-ignition and laminar flames, which enhances the predictive accuracy for laminar burning velocities. In addition to chemical reactions, other irreversible sources causing entropy generation, such as mass diffusion and heat conduction, are considered in the modified approach. Specifically, initial skeletal mechanisms are first generated based on important reactions that contribute to entropy production in auto-ignition processes. Mechanism patches are then constructed to include important species and reactions, which contribute to entropy production from mass diffusion and heat conduction in laminar premixed flames beyond the pre-defined thresholds, respectively. Finally, the initial skeletal mechanisms and mechanism patches are combined to establish the final skeletal mechanisms. In this way, two final skeletal mechanisms for n-dodecane, consisting of 162 species and 2276 reactions, and 160 species and 1916 reactions, respectively, are developed from the detailed POLIMI mechanism with 451 species and 17,848 reactions. The two final skeletal mechanisms are proven to accurately predict laminar burning velocities and entropy production in n-dodecane flames with insignificant variations in the simulation results compared to the detailed mechanism, while their accuracy in predicting ignition delay times relies on the initial skeletal mechanisms. Specifically, the reduced mechanism with 160 species and 1916 reactions exhibits less satisfactory performance in predicting ignition delay compared to that with 162 species and 2276 reactions, indicating that a lower threshold is required to generate the initial skeletal mechanism through entropy production analysis of homogeneous auto-ignition processes. Additionally, compared with the reduced mechanisms with similar sizes obtained with other mechanism reduction strategies, the two final skeletal mechanisms accurately capture the characteristics of laminar burning velocities and ignition delay times, with similar calculation time required.