Laser-based speciation of acetone oxidation behind reflected shock waves and chemical kinetic modeling

With the growing global focus on renewable and oxygenated fuels, acetone has attracted significant attention due to its role as a key intermediate in the oxidation of alcohol-based fuels, an efficient hydrogen carrier, and a vital component in hydrogen production via catalytic reforming and biofuel synthesis. A comprehensive understanding of its pyrolysis and oxidation mechanisms is crucial for advancing clean energy technologies and optimizing its utilization in sustainable fuel applications. However, discrepancies persist in existing models regarding the time histories of key species during acetone pyrolysis. In this study, advanced laser diagnostic techniques were employed to measure the time-resolved concentration profiles of various species during acetone oxidation behind reflected shock waves, capturing the dynamic evolution of key intermediates and products such as CO, OH, and H₂O. By integrating the latest experimental and theoretical studies, including the concentration profiles of key intermediates during pyrolysis, rate coefficient measurements, and ignition delay times, the critical reaction pathways and rate coefficients of acetone were systematically refined. Additionally, previously missing reaction pathways (i.e., CH₂CO + CH₃=HCCO + CH₄) were incorporated, leading to an improved acetone kinetic model that underwent comprehensive validation against various experimental datasets. The results indicate that the updated model accurately predicts the time-resolved concentration profiles of key species during acetone oxidation and pyrolysis over a wide temperature range, with significant improvements in predicting ignition delay times and laminar flame speeds. This study offers valuable insights for refining acetone kinetic models and establishes a research framework for investigating the complex chemical behavior of ketones and other oxygenated fuels in combustion.