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Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

机译：生物柴油替代物的详细化学动力学氧化机理

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摘要

A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran and co-workers for the oxidation of n-heptane and it includes all the reactions known to be'pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet-stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO_2 production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.
机译：已开发出详细的化学动力学机制，并将其用于研究癸酸甲酯的氧化，癸酸甲酯是生物柴油燃料的替代物。该模型是按照Curran及其同事为正庚烷的氧化建立的规则而建立的，它包括所有已知的与低温和高温有关的反应。计算结果已与发动机中的癸酸甲酯实验和喷射搅拌反应器中菜籽油甲酯的氧化反应进行了比较。该机制的重要特征是其能够重现早期形成的二氧化碳的能力，这是生物燃料所独有的，并且归因于反应物中酯基的存在。该模型还预测点火延迟时间和OH分布非常接近在正癸烷驱动的冲击管实验中观察到的值。这些模型功能表明，大型正构烷烃可以作为大型甲酯和生物柴油燃料的良好替代品，以预测整体反应性，但某些动力学细节（包括从生物柴油燃料中早期产生CO_2）只能通过详细的动力学机理来预测。甲酯燃料。当前的癸酸甲酯机理为模拟生物柴油燃料提供了现实的动力学工具。

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