A wide-ranging kinetic modeling study of methyl butanoate combustion

A detailed chemical kinetic model has been used to study methyl butanoate (a model compound for biodiesel fuels) oxidation over a wide range of conditions. New experimental results obtained in a jet stirred reactor (JSR) at 0.101 MPa, Φ = 1.13 and 800 < T (K) < 1350 were obtained and used to test and modify an earlier model. In addition, new experimental data generated in an opposed-flow diffusion flame at 0.101 MPa and in the Princeton variable pressure flow reactor (VPFR) at 1.266 MPa, 0.35 < Φ < 1.5 and 500 < T (K) < 900 are presented and compared against the revised model. The numerical model consists of 295 chemical species and 1498 chemical reactions and gives a good description of the data. Experimentally, the oxidation of methyl butanoate shows very little low temperature and negative temperature coefficient behaviour, with hot ignition occurring at about 800 K. Modeling results show similar diminished low temperature oxidation character, but reasonably reproduce hot ignition behaviour found in the VPFR. At higher temperature conditions, the model well describes the intermediate species found in the jet stirred reactor and in opposed flow diffusion flame experiments.