Abstract The oxidation of 1,3-cyclopentadiene (c-C5H6), a key intermediate formed in the combustion of aromatic and cyclic hydrocarbon fuels and formation of polycyclic aromatic hydrocarbons (PAHs), was studied in a jet-stirred reactor (JSR) under the pressure of 0.1 MPa and temperatures from 623 to 1073 K with three equivalence ratios (φ = 0.5, 1.0 and 1.8). The mole fraction profiles of 25 oxidation products including light hydrocarbons, oxygenated and aromatic species were identified and quantified using online synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) with uncertainties of C, H, and O molar balances about 24%, 20% and 14%, respectively. A detailed kinetic model with 245 species and 1638 reactions was constructed based on the theoretical calculation and reported models in literature and validated with the new JSR oxidation data in this work. The dominant consumption channels of 1,3-cyclopentadiene are through H-atom abstraction reactions by OH, HO2 and CH3 radicals to produce cyclopentadienyl radical (c-C5H5) under all equivalence ratios and the contribution of CH3 attacking increases from φ = 0.5 to 1.8. Subsequently, the c-C5H5 is consumed via the reactions with HO2 and O2 to form small molecule and the recombination reaction with c-C5H6 to yield PAHs. Furthermore, the current model was also validated with a wide range of experimental data in literature of 1,3-cyclopentadiene combustion, including the species concentration profiles in flow reactors pyrolysis and oxidation.

中文翻译：

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1,3-环戊二烯氧化和热解的实验和动力学模型研究

摘要 1,3-环戊二烯 (c-C5H6) 是芳烃和环烃燃料燃烧和多环芳烃 (PAHs) 形成过程中形成的关键中间体，在喷射搅拌反应器 (JSR) 中进行了氧化研究。压力为 0.1 MPa，温度为 623 至 1073 K，具有三个当量比（φ = 0.5、1.0 和 1.8）。使用在线同步加速器真空紫外光电离质谱 (SVUV-PIMS) 鉴定和量化 25 种氧化产物的摩尔分数分布，包括轻烃、氧化和芳香族物质，C、H 和 O 摩尔平衡的不确定性约为 24%、20%和 14%，分别为。基于理论计算和文献报道的模型构建了一个包含 245 个物种和 1638 个反应的详细动力学模型，并在这项工作中用新的 JSR 氧化数据进行了验证。1,3-环戊二烯的主要消耗途径是通过OH、HO2和CH3自由基的夺氢反应生成环戊二烯自由基(c-C5H5)，在所有当量比下，CH3攻击的贡献从φ=0.5增加到1.8 . 随后，c-C5H5 通过与 HO2 和 O2 反应形成小分子以及与 c-C5H6 的重组反应产生 PAHs 被消耗。此外，当前模型还通过 1,3-环戊二烯燃烧文献中的广泛实验数据进行了验证，包括流动反应器热解和氧化中的物质浓度分布。