[+] Chemistry of Real Fuels

[-] Biofuel Combustion Chemistry

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.

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Publications related to this project:

40. A. Farooq, D. F. Davidson, R. K. Hanson, L. K. Huynh, A. Violi “An experimental and computational study of methyl ester decomposition pathways using shock tubes ”, Proceedings of the Combustion Institute 32: 247-253 (2009). [Download .PDF]

37. L. K. Huynh,K. Barriger,A. Violi “Kinetics Study of the OH + Alkene = H2O+ Alkenyl Reaction Class”, Journal of Physical Chemistry A 112(7): 1436-1444 (2008). [Download .PDF]

36. L. K. Huynh, A. Violi “Thermal Decomposition of Methyl Butanoate: an Ab Initio Study of a Biodiesel Fuel Surrogate”, J. Org. Chem. 73(1): 94-101 (2008). [Download .PDF]

[+] Transport Properties of Fuel Molecules

[+] Nanoparticle Formation in Combustion Systems

[+] Coarse-Graining Simulations of Nanosystems

See Also:

• Publications