An improved kinetic mechanism for 3-pentanone pyrolysis and oxidation developed using multispecies time histories in shock-tubes

Laser-based OH, CO, CH3, and H2O species histories during 3-pentanone oxidation were measured behind reflected shock waves over the temperature range of 1277–1678 K at pressures around 1.6 atm, and for equivalence ratios of 0.5, 1.0 and 1.5, complementing recent work also conducted in this laboratory (Lam et al., 2012). These data are used to develop an improved detailed kinetic mechanism for 3-pentanone pyrolysis and oxidation. A 3-pentanone submechanism consisting of 13 species and 61 reactions is superimposed upon the H2/CO/C1–C4 base mechanism of JetSurF 2.0 (Wang et al., 2010), with several reactions updated in order to obtain better agreement with shock tube oxidation data. The improved mechanism shows satisfactory agreement with the wealth of shock tube data presented here and previously published, although there remain some conditions where the model can benefit from further improvements. Major rate parameter uncertainties in the model are also discussed and will be used in a companion work addressing model optimization and experimental design of shock tube studies using data obtained with the Stanford shock tube.