Abstract Branched alkanes represent an important class of compounds in conventional fuels and some bio-derived fuels. This study is dedicated to the investigation of the low-temperature oxidation chemistry of 2,6-dimethylheptane using a combination of experimental and computational methods. All the reactants, transition states, and products in the first oxidation stage, which are crucial to the initiation reactions in the low-temperature reaction chain, were optimized through the B3LYP/CBSB7 level of theory and a kinetic mechanism that included the new reaction pathways was assembled. Ignition delay time measurements were carried out in a rapid compression machine and the results were compared with modeling predictions. The kinetic mechanism is able to capture both the first and total ignition delay times with a root-mean-square deviation of 39.6%. In addition, sensitivity analysis is performed to quantify the impact of newly developed chemistry of 2,6-dimethylheptane on ignition delay time. Rate parameters found in this study may be applicable to other branched alkanes with similar molecular structure.

中文翻译：

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2,6-二甲基庚烷的低温氧化动力学模型与实验研究

摘要 支链烷烃是传统燃料和一些生物衍生燃料中重要的一类化合物。本研究致力于结合实验和计算方法研究 2,6-二甲基庚烷的低温氧化化学。第一氧化阶段的所有反应物、过渡态和产物对低温反应链中的引发反应至关重要，通过 B3LYP/CBSB7 理论水平和包括新反应途径的动力学机制进行了优化被组装。在快速压缩机中进行点火延迟时间测量，并将结果与​​建模预测进行比较。动力学机制能够捕获第一次和总点火延迟时间，均方根偏差为 39.6%。此外，还进行了灵敏度分析，以量化新开发的 2,6-二甲基庚烷化学对点火延迟时间的影响。本研究中发现的速率参数可能适用于其他具有相似分子结构的支链烷烃。