Kinetic investigations on the high- and low-temperature chemistry of ethyl acetate

Although esters are discussed and used as biodiesel fuels, the fundamental understanding of their com-bustion, especially for ethyl esters, is still deficient. To improve both the experimental database and theo-retical knowledge, ignition delay times were measured down to 835 K and quantum chemical calculations were performed for thermochemical properties and reaction rates of ethyl acetate and crucial intermedi-ates. The ignition delay times measured in a shock tube and a rapid compression machine complement existing data in the literature and serve as validation targets for kinetic modeling. The experiments were conducted at 20 and 40 bar for stoichiometric and undiluted mixtures. No negative temperature coeffi-cient (NTC) behavior was observed at these conditions. The quantum mechanical calculations are aimed at a better understanding of the low-temperature chemistry and the influence of the ester moiety. The calculations of the reaction kinetics of C H2COOH and its interaction with molecular O 2 resolve uncertain-ties for rates that appeared to be sensitive during the model development.(c) 2022 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Automated summary

Although biodiesel fuels derived from esters are widely discussed and used, there is still insufficient understanding of the combustion process, particularly for ethyl esters. This study aimed to enhance both experimental data and theoretical knowledge by measuring ignition delay times and performing quantum chemical calculations. The results contribute to the validation of kinetic modeling and provide insights into the low-temperature chemistry and the influence of the ester moiety.