(457f) Chemical Mechanism and Kinetics of Cylclopentanone Combustion: A Theoretical and Rmg Approach

Despite the promising role of cyclopentanone as a bio-derived fuel, its mechanism of oxidation has not yet been fully understood. In this study, ab initio calculations were performed to explore the reactivity mechanism involving olefin radicals. Potential Energy Surfaces involving O₂-addition, intra-H migration or HO₂ elimination for 2- and 3-oxo cyclopentyl will be reported and discussed. Electronic structure calculations at the CBS-QB3 level were combined to TST and RRKM theories to calculate high-pressure-limit and pressure-dependent rate coefficients for the elementary chemical reactions. The thermokinetic parameters were subsequently employed to constructs kinetic model for the oxidation of cylopentanone using the automatic chemical reaction mechanism generator (RMG).