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The influence of iso-butene kinetics on the reactivity of di-isobutylene and iso-octane
Combustion and Flame ( IF 4.4 ) Pub Date : 2020-12-01 , DOI: 10.1016/j.combustflame.2020.08.007
Nitin Lokachari , Snehasish Panigrahy , Goutham Kukkadapu , Gihun Kim , Subith S. Vasu , William J. Pitz , Henry J. Curran

Abstract The continuous development of a core C0 – C4 kinetic mechanism generally involves updating it using reliable kinetics and thermodynamics and may also involve the inclusion of missing reaction pathways to improve the integrity, prediction accuracy and applicability of the mechanism over a wider range of combustion relevant conditions. Accurate kinetic descriptions of the core mechanism can have a substantial influence on accurate predictions of higher hydrocarbon combustion models as the consumption of these larger species rely heavily on the core mechanism. This study is motivated by a severe under prediction in the reactivity of the high temperature experimental targets of di-isobutylene (DIB), an important component used in surrogate fuel formulations. It is worth noting that isobutene (iC4H8) laminar burning velocities are also severely under-predicted in the recent publication of Zhou et al. [1] , which is regarded as a critical fragment formed in the decomposition of DIB, that dictates its fate. We discuss the latest developments to the isobutene kinetics and illustrate the influence that these updates have on the oxidation of higher order hydrocarbons, such as DIB and iso-octane (iC8H18). Improving the kinetic accuracy of the C0 – C4 core mechanism improved not only the iC4H8 predictions but also the predictions of higher hydrocarbons which hierarchically rely on it, for instance, the peak flame speeds for specific cases of iso-octane, iso-butene and di-isobutylene have improved by 3, 6, 12 cm s–1, respectively. In addition, the new iC4H8 model is in excellent agreement with the new laminar burning velocity measurements taken in this study at 1 atm and 428 K. The contribution of the new iC4H8 kinetics alone for the improvement in the LBV predictions is significant, in particular the Ċ3H5-t + ĊH3 = iĊ4H7 + Ḣ and iC4H8 = iĊ4H7 + Ḣ reactions are very sensitive at high temperatures. In addition, the new isobutene model is in very good agreement with experimental ignition delay times and species profiles measured during pyrolysis and oxidation conditions.

中文翻译:

异丁烯动力学对二异丁烯和异辛烷反应活性的影响

摘要 核心 C0-C4 动力学机制的持续发展通常涉及使用可靠的动力学和热力学对其进行更新,也可能涉及包含缺失的反应途径,以提高该机制在更广泛的燃烧相关范围内的完整性、预测准确性和适用性。使适应。核心机制的准确动力学描述可以对高级烃燃烧模型的准确预测产生重大影响,因为这些较大物质的消耗严重依赖于核心机制。这项研究的动机是对二异丁烯 (DIB) 的高温实验目标的反应性预测严重不足,二异丁烯 (DIB) 是替代燃料配方中使用的重要成分。值得注意的是,在 Zhou 等人最近发表的文章中,异丁烯 (iC4H8) 层流燃烧速度也被严重低估了。[1] ,它被认为是 DIB 分解过程中形成的一个关键片段,决定了它的命运。我们讨论了异丁烯动力学的最新发展,并说明了这些更新对高阶烃氧化的影响,例如 DIB 和异辛烷 (iC8H18)。提高 C0 – C4 核心机制的动力学准确性不仅提高了 iC4H8 预测,而且提高了对分层依赖于它的高级烃的预测,例如,异辛烷、异丁烯和二烯烃特定情况​​下的峰值火焰速度-异丁烯分别提高了 3、6、12 cm s–1。此外,新的 iC4H8 模型与本研究中在 1 个大气压和 428 K 下进行的新层流燃烧速度测量结果非常一致。新的 iC4H8 动力学单独对改进 LBV 预测的贡献是显着的,尤其是 Ċ3H5-t + ĊH3 = iĊ4H7 + Ḣ 和 iC4H8 = iĊ4H7 + Ḣ 反应在高温下非常敏感。此外,新的异丁烯模型与实验点火延迟时间和在热解和氧化条件下测量的物种分布非常吻合。
更新日期:2020-12-01
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