DGA/CEG, 46500 Gramat, France.
J Phys Chem A. 2010 Mar 25;114(11):3788-95. doi: 10.1021/jp904896r.
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.
为了对生物柴油热分解和燃烧的详细化学动力学模型进行计算，我们需要计算大量物种的热化学数据。这些数据中，大多数关于大型物种的数据尚未通过实验确定。我们使用先前推导的原子化方法的 B3LYP/6-31G(d,p)方法提供这些数据。目前计算的热化学数据以 CHEMKIN-NASA 格式作为支持信息提供。我们考虑的物种包括脂肪酸甲酯 (FAMEs)、通过 FAMEs 的 C-H、C-C 和 C-O 键断裂以及随后的化学反应形成的各种含氧自由基、1-、2-、3-和 5-饱和烷基自由基、单不饱和 1-烷基自由基等。
