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Development of a practical reaction model of polycyclic aromatic hydrocarbon (PAH) formation and oxidation for diesel surrogate fuel

机译：柴油替代燃料氧化多环芳烃（PAAH）形成和氧化实际反应模型的研制

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摘要

A practical reaction model for the formation and oxidation of polycyclic aromatic hydrocarbons (PAHs) up to coronene (A(7)) was developed focusing on two diesel surrogate fuels, i.e., a single-component surrogate including n-heptane and a multi-component surrogate including iso-octane, n-decane, methylcyclohexane, and toluene, for engine simulations. The important PAH relevant reactions are identified by using the global sensitivity analysis of the up-to-date detailed mechanisms. In the reduced PAH reaction model, the up-to-date reaction channels involving PAH formation were considered, and the variations and characteristics of the formation pathways of benzene and large PAHs for large alkanes, aromatics, and cycloalkanes with the fuel molecular structure were captured with the present under wide operating conditions. By integrating the PAH reaction model with a reduced oxidation mechanism of the two diesel surrogates, the final chemical mechanism of diesel oxidation consists of 137 species and 447 reactions. The chemical mechanism was extensively validated against the fundamental experimental data including ignition delay times in shock tubes and species profiles in premixed laminar flames, diffusion flames, and jet-stirred reactors (JSR). The performance of the mechanism for the predictions of PAHs from the oxidation of individual component, their mixtures, and diesel fuel was comprehensively evaluated. The computational results indicate that the effect of fuel structure on the PAH formation is satisfactorily reproduced by the present mechanism. Based on pathway analysis in the premixed flame, the contribution of the components in the diesel surrogate for the PAH formation behavior is understood.
机译：将多环芳烃（PAHS）形成和氧化至冠烯（A（7））的实际反应模型，其聚焦在两个柴油替代燃料上，即包括正庚烷和多组分的单组分替代物包括异辛烷，N-癸烷，甲基环己烷和甲苯，包括发动机模拟。通过使用对最新的详细机制的全球敏感性分析来确定重要的PAH相关反应。在降低的PAH反应模型中，考虑了涉及PAH形成的最新反应通道，捕获了苯和大型烷烃，芳烃和与燃料分子结构的燃料分子结构的苯的形成途径的变化和特征在宽阔的操作条件下存在。通过将PAH反应模型与两种柴油替代品的降低的氧化机理相容，柴油氧化的最终化学机制由137种和447个反应组成。通过预混合层状火焰，扩散火焰和喷射搅拌反应器（JSR）中的基本实验数据广泛地验证了包括点火延迟时间的基本实验数据，包括冲击管中的点火延迟时间和物种曲线（JSR）（JSR）。综合评估了从单个组分，它们的混合物和柴油燃料氧化预测PAHs的机制的性能。计算结果表明，本机制，令人满意地令人满意地再现燃料结构对PAH形成的影响。基于预混火焰的途径分析，理解柴油替代品在PAH形成行为中的组分的贡献得到了理解。

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  • 来源
    《Fuel》 |2020年第may1期|117159.1-117159.14|共14页
  • 作者

    Dong Xue; Chang Yachao; Niu Bo; Jia Ming;

  • 作者单位

    Dalian Univ Technol Minist Educ Key Lab Ocean Energy Utilizat & Energy Conservat Dalian Peoples R China;

    Dalian Univ Technol Minist Educ Key Lab Ocean Energy Utilizat & Energy Conservat Dalian Peoples R China;

    Dalian Univ Technol Minist Educ Key Lab Ocean Energy Utilizat & Energy Conservat Dalian Peoples R China;

    Dalian Univ Technol Minist Educ Key Lab Ocean Energy Utilizat & Energy Conservat Dalian Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Polycyclic aromatic hydrocarbon (PAH); Diesel surrogate; Internal combustion engine; Pathway analysis;

    机译：多环芳烃（PAH）;柴油替代;内燃机;途径分析;

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