Elucidation of formation mechanism of harmful substance generated in the combustion reaction

阐明燃烧反应中产生的有害物质的形成机制

• 批准号: 14580591
• 负责人: HIDAKA Yoshiaki
• 金额: $ 2.37万
• 依托单位: Ehime University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2002
• 资助国家: 日本
• 起止时间: 2002 至 2005
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-14580591/
• 关键词: ethyl chloride; allyl chloride; chlorobenzene; reaction mechanism; elementary reaction; shock tube; reaction intermediate; rate constant; 燃焼温度域; クロロプロペン; クロロエタン; ベンゼン; アセチレン

As organochlorine compounds, I used a normal chain saturated compound (ethyl chloride), normal chain unsaturate compound (allyl chloride) and an aromatic compound (chlorobenzene) and aimed at elucidation of harmful substance generation mechanism to be able to produce in combustion reaction and studied it. I elucidated relations between temperature and quantities of main pyrolysis products, (ethylene, acetylene, 1,3-butadiene and hydrogen), (Allen, propyne, propylene, 1,3-butadiene, ethylene, acetylene, vinyl acetylene, methane, benzene and hydrogen) and (benzene, acetylene, vinyl acetylene and hydrogen) of ethyl chloride, allyl chloride and chlorobenzene, respectively, which became the basics of combustion reaction mechanism elucidation. In addition, the time variations of reactants, products, and intermediate products (radicals) within 300μs in various kinds of temperature were measured and determined. Elementary reactions and the rate constants based on the measurement result were de … More termined, and the pyrolysis mechanisms were built and elucidated. I used various test gas mixtures for combustion which were added oxygen to ethyl chloride, allyl chloride and chlorobenzene, and measured and elucidated relations between temperature and quantities of main pyrolysis products. In addition, in various kinds of temperature, the time variations of reactants, products, intermediate products (radicals) and CO_2 (end-product) reacted and produced within 300μs, were measured and determined. Construction of combustion reaction mechanisms for these, based on the pyrolysis mechanisms and the combustion reaction results, mentioned above, were tried and determined. Combustion mechanism of chlorobenzene with 238 reaction steps and 93 species, which was be able to reproduce the measurement results, was constructed, and by using the mechanism, the reaction path was clarified. In addition, I determined the rate constants which were able to reproduce the measured data. Combustion mechanism of allyl chloride with 374 reaction steps and 93 species, which was be able to reproduce the measurement results, was constructed, and by using the mechanism, the reaction path was clarified. Combustion mechanism of ethyl chloride with 362 reaction steps and 89 species, which will be able to reproduce the measurement results, is being constructed, and by using the mechanism, the reaction path will be clarified. By measuring / analyzing products formed by the high temperature reaction of the allyl chloride and chlorobenzene with a gas chromatograph and mass spectrometry, polycyclic aromatic hydrocarbon compounds and those of containing chloride were confirmed. However, in ethyl chloride, the production of them was not confirmed. Furthermore, under our experimental conditions, it became clear that a toxic substance generated abundantly was a hydrogen chloride. Less

作为有机氯化合物，使用正链饱和化合物（氯乙烷）、正链不饱和化合物（烯丙基氯）、芳香族化合物（氯苯），以阐明燃烧反应中产生的有害物质的生成机理为目的进行了研究。我阐明了温度与主要热解产物（乙烯、乙炔、1,3-丁二烯和氢气）、（艾伦、丙炔、丙烯、1,3-丁二烯、乙烯、乙炔、乙烯基乙炔、甲烷、苯和氢气）和乙基（苯、乙炔、乙烯基乙炔和氢气）的数量之间的关系 氯化物、烯丙基氯和氯苯分别成为阐明燃烧反应机理的基础。此外，还测量并确定了各种温度下反应物、产物和中间产物（自由基）在300μs内的时间变化。确定了基本反应和基于测量结果的速率常数，并建立并阐明了热解机制。我使用了向氯乙烷、烯丙基氯和氯苯中添加氧气的各种测试气体混合物进行燃烧，测量并阐明了温度与主要热解产物的数量之间的关系。此外，还测量并测定了在各种温度下300μs内反应生成的反应物、产物、中间产物(自由基)和CO_2(终产物)的时间变化。基于上述热解机理和燃烧反应结果，尝试并确定了这些燃烧反应机理的构建。构建了具有238个反应步骤和93种物质的氯苯燃烧机理，能够再现测量结果，并利用该机理阐明了反应路径。此外，我还确定了能够重现测量数据的速率常数。构建了具有374个反应步骤和93种物质的烯丙基氯的燃烧机理，该机理能够再现测量结果，并利用该机理阐明了反应路径。正在构建具有362个反应步骤和89种物质的氯乙烷燃烧机理，该机理将能够再现测量结果，并利用该机理来阐明反应路径。通过气相色谱仪和质谱仪对烯丙基氯和氯苯的高温反应生成的产物进行测定/分析，确认了多环芳香烃化合物和含有氯化物的化合物。然而，在氯乙烷中，没有证实它们的产生。而且，在我们的实验条件下，明确了大量产生的有毒物质是氯化氢。较少的

项目成果

Yoshiaki Hidaka: "Shock-tube Study of C_6H_6Cl Pyrolysis"Int. J. Chem. Kinet..

Yoshiaki Hidaka：“C_6H_6Cl 热解的激波管研究”Int。

Shock-tube Study of Chloroethane Pyrolysis

氯乙烷热解的激波管研究

• 发表时间: 2005
• 期刊: The 25~<th> International Symposium on Shock Waves 25
• 作者: H.Wakamatsu;Y.Hidaka
• 通讯作者: Y.Hidaka