Kuang-Chuan Lin, Mechanical Engineering, University of Michigan, 2160 G.G. Brown, 2350 Hayward St, Ann Arbor, MI 48109-2125, Lam K. Huynh, Mechanical Engineering Department, University of Michigan, 2024 G.G. Brown, 2350 Hayward st., Ann Arbor, MI 48105, and Angela Violi, Mechanical Engineering, Chemical Engineering, Biomedical Engineering, University of Michigan, 2350 Hayward Str., 2150 G.G. Brown, Ann Arbor, MI 48109-2125.
Biofuels are liquid, solid, or gaseous fuels derived from renewable biological sources. Biomass can be burned directly for thermal energy or converted to other high-value energy sources including ethanol, biodiesel, methanol, hydrogen, or methane. Biodiesel is a biologically derived diesel fuel substitute created by chemically reacting vegetable oils or animal fats with an alcohol (methanol is the usual choice) to produce fatty acid methyl esters of the R-(C=O)-O-R' form (where R and R' are carbon chains of alkyl and alkenyl) with as many as 16-18 carbon atoms. Biodiesel is the name given to these esters when they're intended for use as fuel. Blends of up to 20% biodiesel (mixed with petroleum diesel fuels) can be used in nearly all diesel equipment and are compatible with most storage and distribution equipment. In this work we report a detailed analysis of the breakdown kinetic mechanisms for methyl-esters using theoretical approaches. Electronic structures and structure-related molecular properties of reactants, intermediates, products and transition states were explored at the BH&HLYP/cc-pVTZ level of theory. Rate constants for the main reaction pathways are computed for the temperature range of 300-2500 K.