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

作为有机氯化合物，我采用正链饱和化合物（氯乙酯）、正链不饱和化合物（氯丙烯）和芳香族化合物（氯苯），旨在阐明燃烧反应中能够产生的有害物质生成机理并进行研究。阐明了主要热解产物（乙烯、乙炔、1,3-丁二烯和氢）、（艾伦、丙炔、丙烯、1,3-丁二烯、乙烯、乙炔、甲烷、苯和氢）和（苯、乙炔、乙烯基乙炔和氢）的温度与量的关系，为阐明乙基氯、烯丙基氯和氯苯的燃烧反应机理奠定了基础。测定了不同温度下300μs范围内的反应物、生成物和中间产物（自由基）的时间变化。根据测量结果确定了基本反应和速率常数，建立并阐明了热解机理。我使用了不同的燃烧试验气体混合物，分别在氯乙基、氯丙基和氯苯中加入氧气，并测量和阐明了温度与主要热解产物数量的关系。测定了300μs内不同温度下反应物、生成物、中间产物（自由基）和终产物CO_2的反应和产生的时间变化。根据上述热解机理和燃烧反应结果，尝试并确定了这些物质的燃烧反应机理的构建。构建了238个反应步骤、93种物质的氯苯燃烧机理，能够重现测量结果，并利用该机理明确了反应路径。此外，我还确定了能够再现测量数据的速率常数。构建了能够再现测量结果的374个反应步骤、93种物质的氯丙烯燃烧机理，并利用该机理明确了反应路径。构建了362个反应步骤89种物质的氯乙酯燃烧机理，能够重现测量结果，并利用该机理明确反应路径。通过气相色谱仪和质谱法测定/分析氯丙烯和氯苯高温反应生成的产物，确定了多环芳烃和含氯化合物。然而，在氯乙酯中，它们的生产没有得到证实。此外，在我们的实验条件下，很明显，大量产生的有毒物质是氯化氢。少

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