Chemistry of Real Fuels

The goal of this project is to construct and improve detailed kinetic mechanisms for real biodiesel fuels by exploring new reaction pathways as well as calculating accurate data for chemical rate constant, thermodynamic, and transport properties. This is accomplished through the use of a combination of ab initio and molecular dynamics techniques. Currently, we are working on several biodiesel fuel surrogates such as methyl butanoate and methyl crotonoate. In the future, we will target on real diesel fuel molecules, e.g., methyl decanoate.

Publications related to this project:

36. Lam K. Huynh, Angela Violi “Thermal Decomposition of Methyl Butanoate: An ab initio Study of a Biodiesel Fuel Surrogate” J. Org. Chem. 73(1): 94-101 (2008).

--. Lam K. Huynh, Angela Violi “An Improved Kinetic Mechanism for Methyl Butanoate Pyrolysis: CO2 prediction in shock-tube reactor” (in preparation) (2008).

See Also:

• Publications