Skeletal and reduced chemical kinetic mechanisms for methyl butanoate autoignition

The methyl butanoate (MB) autoignition detailed mechanism including 275 species and 1545 elementary reactions was reduced through the systematic mechanism reduction approach. First, the smallest skeletal mechanism containing 79 species and 399 elementary reactions was achieved from the detailed mechanism by comparing four different graph-based reduction methods. Then, 123 unimportant reactions were eliminated using the computational singular perturbation (CSP), generating the ultimate skeletal mechanism consisting of 79 species and 276 elementary reactions. Finally, 26 global quasi-steady-state species were identified using a CSP-based time-scale analysis, resulting in a 53 species reduced mechanism. The 79 species skeletal and 53 species reduced mechanisms have been validated against the detailed mechanism, and the simulation results show good agreement with both the ignition delay time and the distribution of species concentration over a wide range of simulation conditions.