Dynamics of Peroxy and Alkenyl Radicals Undergoing Competing Rearrangements in Biodiesel Combustion
Biodiesel fuel is increasingly being used worldwide. Although we have a fair understanding of the molecular details of the chemistry of peroxy radicals derived from alkanes, biodiesel fuels contain ester and olefin groups which significantly impact the thermodynamics and kinetics of biodiesel ignition. The broader goal of this research is to carry out systematic computational studies of the elementary kinetics of the chemistry of ROO•, QOOH and •OOQOOH compounds that are models for biodiesel ignition.
- Publication Date:
- OSTI Identifier:
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- DOE Contract Number:
- Resource Type:
- Technical Report
- Research Org:
- State University of New York (SUNY), Syracuse, NY (United States). Environmental Science and Forestry Syracuse
- Sponsoring Org:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Country of Publication:
- United States
- 09 BIOMASS FUELS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY biodiesel; fatty acid methyl esters; methylbutanoate; rate constants; tunneling
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