Develop accurate multi-scale models and experimental methods for quantitative combustion modeling of methyl esters and biodiesels at current and future engine conditions.


  • Obtain new experiment data of elementary reaction rates, ignition delay times, extinction limits, and speciation in broad temperature and pressure ranges.
  • Develop quantum computational schemes for chemically accurate prediction of elementary reaction rates, activation energies, and bond dissociation energies.
  • Advance understanding of the fuel oxidation mechanism and its impact on combustion and emissions of molecules with the methyl ester functional group.
  • Develop a validated kinetic mechanism for methyl-ester fuels and biodiesels.


Relevance to Practical Fuel Combustion

  • Development of a validated kinetic mechanism for oxidation and pyrolysis of methyl esters and biodiesels will enable detailed modeling of the combustion process using alternative fuels (e.g., biodiesel) over very wide range of conditions of current and future combustors and engines.
  • Biodiesel is already widely used in Europe and the USA. Bioengineers are developing new micro-organisms (e.g., algae, bacteria, yeast) and engineering plants to produce high yields of lipids, which could lead to much larger volumes of biodiesel being available in the future. Also, biodiesel is likely to be used in new low-temperature-combustion diesel-type engines, and in jet engines, but existing models are not accurate enough to predict how it will perform in these engines.

Relevance to Other Thrusts

  • We will develop the kinetic mechanism for biodiesel in a hierarchical manner with inputs from other project thrusts - the kinetic mechanism of foundation fuels for H2/CO/C1-C4 hydrocarbons and oxygenates, and relevant elementary reaction steps developed for alcohol combustion models.