Development of a skeletal mechanism for four-component biodiesel surrogate fuel with PAH

Abstract A four-component skeletal mechanism consisting of 1,4-hexadiene, methyl decanoate, methyl trans-3-hexenoate, n-hexadecane was developed to represent biodiesel fuel from various sources. The methyl decanoate and n-hexadecane were selected to represent saturated fatty acid methyl esters, and trans-3-hexenoate and 1,4-hexadiene were applied to adjust degree of unsaturation. A skeletal mechanism for this four-component biodiesel surrogate fuel with PAH was first formulated based on decoupling methodology, which contained a detailed C1 mechanism, a reduced C2-C3 mechanism, PAH mechanism and sub-mechanisms of four surrogate fuels, including 314 reactions and 98 species. After that, the skeletal mechanism was widely verified against various fundamental combustion experiments for each pure component and their mixtures. Furthermore, the experimental results of biodiesel soot volume fractions from biodiesel spray combustion in a constant-volume combustion vessel were used to verify the accuracy of the mechanism, and the skeletal mechanism was also coupled into the CFD-software to simulate the combustion characteristics of a diesel engine. Results showed that the calculated results agreed well with the experimental data including ignition delay times (IDTs), primary species concentrations, laminar flame speed, soot prediction and in-cylinder pressure of the engine. Overall, the developed compact skeletal mechanism was suitable for the combustion simulation of biodiesel fuel.