The modeling of the low temperature oxidation of large saturated methyl esters really representative of those found in biodiesel fuels has been investigated. Models have been developed for these species and then detailed kinetic mechanisms have been automatically generated using a new extended version of software EXGAS, which includes reactions specific to the chemistry of esters. A model generated for a binary mixture of n-decane and methyl palmitate was used to simulate experimental results obtained in a jet-stirred reactor for this fuel. This model predicts very well the reactivity of the fuel and the mole fraction profiles of most reaction products. This work also shows that a model for a middle size methyl ester such as methyl decanoate predicts fairly well the reactivity and the mole fractions of most species with a substantial decrease in computational time. Large n-alkanes such as n-hexadecane are also good surrogates for reproducing the reactivity of methyl esters, with an important gain in computational time, but they cannot account for the formation of specific products such as unsaturated esters or cyclic ethers with an ester function.

中文翻译：

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C11 至 C19 大分子甲酯低温氧化的模拟研究。

已经研究了真正代表生物柴油燃料中发现的大饱和甲酯的低温氧化的模型。已经为这些物种开发了模型，然后使用新的扩展版本的 EXGAS 软件自动生成了详细的动力学机制，其中包括特定于酯化学的反应。使用为正癸烷和棕榈酸甲酯的二元混合物生成的模型来模拟在该燃料的喷射搅拌反应器中获得的实验结果。该模型很好地预测了燃料的反应性和大多数反应产物的摩尔分数分布。这项工作还表明，中等大小的甲酯（例如癸酸甲酯）的模型可以很好地预测大多数物质的反应性和摩尔分数，同时计算时间大幅减少。大型正烷烃（例如正十六烷）也是重现甲酯反应性的良好替代物，可显着缩短计算时间，但它们无法解释特定产物（例如不饱和酯或具有酯功能的环醚）的形成。