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首页> 外文期刊>International Journal of Quantum Chemistry >Theoretical study of ignition reactions of linear symmetrical monoethers as potential diesel fuel additives: DFT calculations
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Theoretical study of ignition reactions of linear symmetrical monoethers as potential diesel fuel additives: DFT calculations

机译：线性对称单醚作为潜在柴油添加剂的着火反应的理论研究：DFT计算

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This work investigates the chemical reactivity of four linear symmetrical monoethers with molecular oxygen. Such oxygenated compounds may be considered as potential diesel fuel additives in order to reduce the ignition delay in diesel fuel engines. For this purpose, a kinetic study is proposed to clarify the relation between the molecular structure of the fuel molecule and its ignition properties. To this end, DFT calculations were performed for these reactions using B3LYP/6-311G(d,p) and BH&HLYP/6-311G(d,p) to determine structures, energies, and vibrational frequencies of stationary points as well as activated complexes involved in each gas-phase combustion initiation reaction of the monoethers CH3OCH3,C2H5OC2H5, C3H7OC3H7, or C4H9OC4H9 with molecular oxygen. This theoretical kinetic study was carried out using electronic structure results and the transition state theory, to assess the rate constants for all studied combustion reactions. As it has been shown in our previous work [Abou-Rachid et al., J Mol Struct (Theochem) 2003, 621, 293], the cetane number (CN) of a pure organic molecule depends on the initiation rate of its homogeneous gas-phase reaction with molecular oxygen. Indeed, the calculated initiation rate constants of the H-abstraction process of linear monoethers with O-2 show a very good correlation with experimental CN data of these pure compounds at T = 1,000 K. This temperature is representative of the operating conditions of a diesel fuel engine. (C) 2007 Wiley Periodicals, Inc.
机译：这项工作研究了四个线性对称单醚与分子氧的化学反应性。为了减少柴油发动机中的点火延迟，可以将这种含氧化合物视为潜在的柴油添加剂。为此，提出了动力学研究以阐明燃料分子的分子结构与其点火特性之间的关系。为此，使用B3LYP / 6-311G（d，p）和BH＆HLYP / 6-311G（d，p）对这些反应进行DFT计算，以确定固定点以及活化配合物的结构，能量和振动频率参与单醚CH3OCH3，C2H5OC2H5，C3H7OC3H7或C4H9OC4H9与分子氧的每个气相燃烧引发反应。使用电子结构结果和过渡态理论进行了理论动力学研究，以评估所有研究的燃烧反应的速率常数。如我们先前的工作[Abou-Rachid等人，J Mol Struct（Theochem）2003，621，293]所示，纯有机分子的十六烷值（CN）取决于其均相气体的起始速率与分子氧的气相反应。的确，在O = 2的条件下，线性单醚与O-2的H萃取过程的计算的引发速率常数与这些纯化合物的实验CN数据具有很好的相关性。该温度代表柴油的操作条件燃油发动机。 （C）2007 Wiley期刊公司

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