Construction of combustion models for rapeseed methyl ester bio-diesel fuel for internal combustion engine applications

Bio-diesel fuels are non-petroleum-based diesel fuels consisting of long chain alkyl esters produced by the transesterification of vegetable oils, that are intended for use (neat or blended with conventional fuels) in unmodified diesel engines. There have been few reports of studies proposing theoretical models for bio-diesel combustion simulations. In this study, we developed combustion models based on ones developed previously. We compiled the liquid fuel properties, and the existing detailed mechanism of methyl butanoate ester (MB, C₅H₁₀O₂) oxidation was supplemented by sub-mechanisms for two proposed fuel constituent components, C₇H₁₆ and C₇H₈O (and then, by mp2d, C₄H₆O₂ and propyne, C₃H₄) to represent the combustion model for rapeseed methyl ester described by the chemical formula, C₁₉H₃₄O₂ (or C₁₉H₃₆O₂). The main fuel vapor thermal properties were taken as those of methyl palmitate C₁₉H₃₆O₂ in the NASA polynomial form of the Burcat database. The special global reaction was introduced to “crack” the main fuel into its constituent components. This general reaction included 309 species and 1472 reactions, including soot and NO_x formation processes. The detailed combustion mechanism was validated using shock-tube ignition-delay data under diesel engine conditions. For constant volume and diesel engine (Volvo D12C) combustion modeling, this mechanism could be reduced to 88 species participating in 363 reactions.