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首页> 外文期刊>Combustion and Flame >Exploring pyrolysis and oxidation chemistry of o-xylene at various pressures with special concerns on PAH formation
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Exploring pyrolysis and oxidation chemistry of o-xylene at various pressures with special concerns on PAH formation

机译：促进O-二甲苯的热解和氧化化学在各种压力下对PAH形成的特殊担忧

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摘要

This work reports an experimental and kinetic modelling investigation on flow reactor pyrolysis and jet-stirred reactor oxidation of o-xylene. The flow reactor pyrolysis experiments were conducted over 1050-1600 K at 0.04 and 1.0 atm. Key products related to fuel decomposition such as o-xylyl radical, o-xylylene, benzocyclobutene and styrene, as well as polycyclic aromatic hydrocarbons (PAHs), were detected by using synchrotron vacuum ultraviolet photoionization mass spectrometry. The jet-stirred reactor oxidation experiments were performed at 10 atm, 800-1200 K, a residence time of 0.5 s and equivalence ratios of 0.5, 1.0 and 2.0. Speciation were conducted by using gas chromatography and Fourier transform infrared spectrometry. A kinetic model of o-xylene was developed from our previous models of aromatic fuels and validated against both present data and experimental data in literature. Styrene is observed as the dominant product in the pyrolysis of o-xylene and it is mainly produced from the isomerization of o-xylylene directly or via benzocyclobutene as an intermediate species. C-9 PAHs (indenyl, indene and indane), phenanthrene and its methyl derivatives were observed as the abundantly produced bicyclic and tricyclic PAHs. The main formation pathways of bicyclic and tricyclic PAHs are found to be different at low and atmospheric pressures, depending on the major precursors produced. Particularly, the self-combination reactions of o-xylyl and the addition reaction of o-xylyl with benzyl and subsequent stepwise H-loss/cyclization reactions are found to be the main sources of methylphenanthrene and dimethylphenanthrene. In the JSR oxidation of o-xylene, toluene and benzene were observed as the abundantly produced aromatic products, while o-methylbenzaldehyde was among the most abundantly produced oxygenated aromatics. modelling analysis reveals that o-xylyl radical is also the dominant fuel consumption product. Its consumption mainly proceeds through the oxidation by HO2 and finally produces o-methylbenzaldehyde. Further decomposition reactions of o-methylbenzaldehyde contribute to the formation of other major oxygenated aromatics such as cresol and benzofuran. Indene and naphthalene were also observed in the oxidation of o-xylene, which are mainly produced from the stepwise H-loss/cyclization reaction sequence of o-methylethylbenzene and decomposition of dibenzofuran, respectively. (C) 2021 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
机译：该工作报告了对邻二甲苯的流动反应器热解和喷射搅拌反应器氧化的实验性和动力学建模研究。流动反应器热解实验以0.04和1.0atm的1050-1600 k进行。通过使用同步紫外线紫外线光相质谱法检测与燃料分解的燃料分解如O-Xylyl基团，O-苯基，苯并环丁烯和苯乙烯（PAHs）相关的关键产品。喷射搅拌的反应器氧化实验在10atm，800-1200 k，停留时间为0.5秒和0.5,1.0和2.0的等效比。通过使用气相色谱和傅里叶变换红外光谱法进行了物质。从我们以前的芳香燃料模型开发了O-XELENE的动力学模型，并针对文献中的两种数据和实验数据进行了验证。将苯乙烯观察为O-二甲苯的热解中的主要产物，并且主要由O-苯乙烯的异构化直接或通过苯并环丁烯作为中间物种产生。 C-9PAHS（茚基，茚和茚），菲及其甲基衍生物被观察为大量生产的双环和三环肽。根据产生的主要前体，发现双环和三环肽的主要形成途径在低和大气压下不同。特别地，发现O-Xylyl的自组合反应和O-Xylyl与苄基的加成反应和随后的逐步的逐步的H损失/环化反应是甲基苯蒽和二甲基苯蒽的主要来源。在O-二甲苯的JSR氧化中，观察到甲苯和苯作为大量产生的芳族产物，而O-甲基苯甲醛是最丰富地产生的含氧芳烃。建模分析表明，O-XYLYL激进术也是主要的燃料消耗产品。其消耗主要通过HO2氧化进行，最后产生O-甲基苯甲苯胺。 O-甲基苯甲醛的进一步分解反应有助于形成其他主要含氧芳烃如甲酚和苯并呋喃。在O-二甲苯的氧化中也观察到茚和萘，其主要由O-甲乙基苯的逐步H损耗/环化反应序列和二苯苄硫脲分解产生。 （c）2021燃烧研究所。由elsevier Inc.保留所有权利发布。

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  • 来源
    《Combustion and Flame》 |2021年第6期|351-363|共13页
  • 作者

    Yuan Wenhao; Zhao Long; Gail Sandro; Yang Jiuzhong; Li Yuyang; Qi Fei; Dagaut Philippe;

  • 作者单位

    Shanghai Jiao Tong Univ Sch Mech Engn Key Lab Power Machinery & Engn MOE Shanghai 200240 Peoples R China;

    Univ Sci & Technol China Natl Synchrotron Radiat Lab Hefei 230029 Anhui Peoples R China;

    CNRS INSIS Inst Combust Aerotherm Reactivite & Environm 1C Ave Rech Sci F-45071 Orleans 2 France;

    Univ Sci & Technol China Natl Synchrotron Radiat Lab Hefei 230029 Anhui Peoples R China;

    Shanghai Jiao Tong Univ Sch Mech Engn Key Lab Power Machinery & Engn MOE Shanghai 200240 Peoples R China;

    Shanghai Jiao Tong Univ Sch Mech Engn Key Lab Power Machinery & Engn MOE Shanghai 200240 Peoples R China;

    CNRS INSIS Inst Combust Aerotherm Reactivite & Environm 1C Ave Rech Sci F-45071 Orleans 2 France;

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

    o-xylene; Flow reactor pyrolysis; Jet-stirred reactor oxidation; Kinetic model; PAH formation;

    机译：O-二甲苯;流动反应器热解;喷射搅拌反应器氧化;动力学模型;PAH形成;

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