Thermodynamic Data for the Modeling of the Thermal Decomposition of Biodiesel. 1. Saturated and Monounsaturated FAMEs

Abstract

Thermochemical data were computed for numerous species needed for performing detailed chemical kinetic modeling of biodiesel thermal decomposition and combustion. Most of these data concerning large species had not been experimentally determined. A B3LYP/6-31G(d,p) method using the atomization approach derived earlier was used to provide these data. The presently computed thermochemical data are provided in the CHEMKIN-NASA format as Supporting Information. Species considered are fatty acid methyl esters (FAMEs), various oxygenated radicals formed from FAMEs by C-H, C-C, and C-O bond breakings and subsequent chemistries, 1-, 2-, 3-, and 5-saturated alkyl radicals, monounsaturated 1-alkyl radicals, among others.