Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.
Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.
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DOI：
10.1021/jp308901q
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发表时间：
2013-02-21
影响因子：
2.9
通讯作者：
Oehlschlaeger, Matthew A.
中科院分区：
文献类型：
--
作者：
Sirjean, Baptiste;Fournet, Rene;Glaude, Pierre-Alexandre;Battin-Leclerc, Frederique;Wang, Weijing;Oehlschlaeger, Matthew A.
提出了描述潜在的第二代生物燃料2，5-二甲基呋喃(DMF)氧化的详细动力学模型。动力学模型基于对DMF的初始消耗反应和中间体的重要反应的量子化学计算。通过与新的DMF激波管点火延迟时间测量(1300-1831K，标称压力分别为1和4bar)和Lifshitz等人的DMF热解形态测量结果的比较，验证了该模型的有效性。作者声明：[J.Phys.化学。A102(52)(1998)10655-10670]在全球范围内，模型预测与所考虑的实验目标很好地吻合。特别是，新模型能很好地预测着火延迟时间，模型实验偏差最多为1倍，DMF的热解转化率也能很好地预测到Lifshitz等人的实验离散度内。数据。此外，热解形态的测量和模型预测的比较也验证了理论计算的DMF氧化通道。敏感性和反应通量分析强调了重要的反应，以及负责DMF分解和关键中间体和产物物种的形成和破坏的主要反应途径。
A detailed kinetic model describing the oxidation of 2,5-dimethylfuran (DMF), a potential second-generation biofuel, is proposed. The kinetic model is based upon quantum chemical calculations for the initial DMF consumption reactions and important reactions of intermediates. The model is validated by comparison to new DMF shock tube ignition delay time measurements (over the temperature range 1300 – 1831 K and at nominal pressures of 1 and 4 bar) and the DMF pyrolysis speciation measurements of Lifshitz et al. [J. Phys. Chem. A 102 (52) (1998) 10655-10670] Globally, modeling predictions are in good agreement with the considered experimental targets. In particular, ignition delay times are predicted well by the new model, with model experiment deviations of at most a factor of two, and DMF pyrolysis conversion is predicted well, to within experimental scatter of the Lifshitz et al. data. Additionally, comparisons of measured and model predicted pyrolysis speciation provides validation of theoretically calculated channels for the oxidation of DMF. Sensitivity and reaction flux analyses highlight important reactions as well as the primary reaction pathways responsible for the decomposition of DMF and formation and destruction of key intermediate and product species.
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