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首页> 外文会议>International symposium on the measurement of toxic and related air pollutants >Kinetic and Modeling Studies of the Reaction of Hydroxyl Radicals with the Chloroethylenes at Low to Intermediate Temperatures
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Kinetic and Modeling Studies of the Reaction of Hydroxyl Radicals with the Chloroethylenes at Low to Intermediate Temperatures

机译：中低温下羟基自由基与氯乙烯反应的动力学和模型研究

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摘要

Absolute rate coefficients for the reaction of hydroxyl radicals with chloroethylene, 1,1-rnand trans-1,2-dichloroethylene, trichloroethylene and tetrachloroethylene are reported.rnRate measurements were obtained using a laser photolysis/laser-induced fluorescencern(LP/LIF) technique under slow flow conditions. Temperature ranges typically variedrnfrom 291 to 750 K. All measurements were recorded at atmospheric pressure. Ambientrnrate coefficients were in accord with prior measurements. The temperature dependencernof the rate coefficients varied with chlorine substitution. The results were interpreted inrnterms of the relative importance of OH addition versus H atom abstraction pathways. Forrnchloroethylene and 1,1-dichloroethylene, OH addition (with adduct stabilization)rndominates at low temperatures and H-atom abstraction dominates above 700 K. Forrntrans-1,2-dichloroethylene, trichloroethylene and tetrachloroethylene, chemicallyrnactivated OH addition followed by Cl atom elimination is the dominant pathway at all butrnthe lowest of temperatures. Kinetic isotope effect measurements support the absence ofrnH-atom abstraction at elevated temperatures for trichloroethylene. The kinetic data werernmodeled with ab initio theory and Quantum RRK analysis. Arrhenius parameters for thernindividual compounds and the major reaction pathways based on QRRK modeling will bernpresented and discussed. The relevance of these new measurements to atmospheric andrnincineration chemistry will also be discussed.
机译：报道了羟基自由基与氯乙烯，1,1-rn和反式1,2-二氯乙烯，三氯乙烯和四氯乙烯反应的绝对速率系数。使用激光光解/激光诱导荧光（LP / LIF）技术进行速率测量在慢流量条件下。温度范围通常在291至750 K之间变化。所有测量值均在大气压下记录。环境系数与先前的测量一致。速率系数随温度的变化随氯的取代而变化。结果解释为OH加成与H原子抽象途径的相对重要性。在低温下，二氯乙烯和1,1-二氯乙烯的OH加成（具有加合物稳定作用）占主导地位，高于700 K时H原子的提取占主导地位。反式1,2-二氯乙烯，三氯乙烯和四氯乙烯的化学加成OH加氯原子消除是主要的。主导路径全都处于最低温度。动力学同位素效应的测量结果支持了三氯乙烯在高温下不存在rnH原子抽象的现象。从头算理论和Quantum RRK分析对动力学数据进行建模。将介绍和讨论基于QRRK建模的单个化合物的Arrhenius参数和主要反应途径。这些新测量与大气和焚化化学的相关性也将进行讨论。

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  • 会议地点 Research Triangle Park NC(US)
  • 作者

    Alexei J. Lozada-Ruiz; Abdulaziz El-Sinawi; Masud Siraj; LeAnn B. Tichenor; Takahiro Yamada; Philip H. Taylor;

  • 作者单位

    Environmental Sciences and Engineering Group, University of Dayton Research Institute,rn300 College Park, Dayton, OH 43469-0132 USA;

    rnEnvironmental Sciences and Engineering Group, University of Dayton Research Institute,rn300 College Park, Dayton, OH 43469-0132 USA;

    rnEnvironmental Sciences and Engineering Group, University of Dayton Research Institute,rn300 College Park, Dayton, OH 43469-0132 USA;

    rnEnvironmental Sciences and Engineering Group, University of Dayton Research Institute,rn300 College Park, Dayton, OH 43469-0132 USA;

    rnEnvironmental Sciences and Engineering Group, University of Dayton Research Institute,rn300 College Park, Dayton, OH 43469-0132 USA;

    rnEnvironmental Sciences and Engineering Group, University of Dayton Research Institute,rn300 College Park, Dayton, OH 43469-0132 USA, e-mail: taylorph@udri.udayton.edu;

  • 会议组织
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 大气监测;污染分析与测定;
  • 关键词

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