This work represents a detailed investigation of combustion and oxidation of methyl-3-hexenoate (CAS Number 2396-78-3), including experimental studies of combustion and oxidation characteristics, quantum chemistry calculations and kinetic model refinement. Following experiments have been carried out: Speciation measurements during oxidation in a jet-stirred reactor at 1 atm; chemical speciation measurements in a stoichiometric premixed flame at 1 atm using molecular-beam mass-spectrometry; ignition delay times measurements in a shock tube at 20 and 40 bar; and laminar burning velocity measurements at 1 atm using a heat-flux burner over a range of equivalence ratios. An updated detailed chemical kinetic mechanism for methyl-3-hexenoate combustion based on previous studies was proposed and validated against the novel experimental data and the relevant data available in literature with satisfactory agreement. Sensitivity and reaction pathway analyses were performed to show main decomposition pathways of methyl-3-hexenoate and underline possible sources of disagreements between experiments and simulations.

中文翻译：

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3-己烯酸甲酯燃烧化学：实验研究和数值动力学模拟

这项工作是对 3-己烯酸甲酯（CAS 编号 2396-78-3）燃烧和氧化的详细研究，包括燃烧和氧化特性的实验研究、量子化学计算和动力学模型改进。已经进行了以下实验： 在 1 个大气压的喷射搅拌反应器中氧化过程中的形态测量；使用分子束质谱法在 1 个大气压的化学计量预混火焰中进行化学形态测量；在 20 和 40 巴的冲击管中测量点火延迟时间；和使用热通量燃烧器在 1 个大气压下在一定当量比范围内测量层流燃烧速度。提出了基于先前研究的更新的 3-己烯酸甲酯燃烧的详细化学动力学机制，并根据新的实验数据和文献中可用的相关数据进行了验证，并取得了令人满意的结果。进行了灵敏度和反应途径分析以显示 3-己烯酸甲酯的主要分解途径，并强调实验和模拟之间可能存在分歧的原因。