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首页> 外文会议>US Combustion Meeting; 20070325-28; San Diego,CA(US) >Substitution effects in the isomerization and decomposition of branched alkyl radicals at high temperature
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Substitution effects in the isomerization and decomposition of branched alkyl radicals at high temperature

机译：高温下支化烷基的异构化和分解中的取代作用

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The kinetics of the decomposition of 4-methyl-1-pentyl radicals have been studied in a single-pulse shock tube via decomposition of 1-iodo-4-methylpentane. End products were quantified using gas chromatography with simultaneous flame ionization and mass spectrometric detection. A radical scavenger was used to ensure that chain processes did not contribute to production of the end products. The molecular elimination of HI produced 4-methyl-1-pentene in addition to the formation of the 4-methyl-1-pentyl radical from direct loss of I atom. In the radical species, β-bond scission competes with isomerization through five-and six-membered cyclic transition states. Subsequent β-bond scission of these isomers produces a range of alkene end products. The major products of decomposition of 4-methyl-1-pentyl radicals were ethene, propene, isobutene (2-methylpropene), and 1-pentene. The isomerization pathways shed light on the relative importance of isomerization of primary radicals to form other primary radical isomers as well as primary-secondary and primary-tertiary radical isomerization pathways. These data may be used to model the isomerization behavior of longer-chain branched alkyl radicals in pyrolysis mechanisms. Such information is needed to develop realistic detailed chemical kinetic models of the combustion of liquid transportation fuels. RRKM/master equation calculations are used to extend the useful temperature and pressure range of these results.
机译：已经通过1-碘-4-甲基戊烷的分解在单脉冲激波管中研究了4-甲基-1-戊基的分解动力学。使用同时进行火焰离子化和质谱检测的气相色谱仪对最终产品进行定量。使用自由基清除剂来确保链式工艺不会对最终产品的生产有所贡献。 HI的分子消除除了由I原子的直接损失形成4-甲基-1-戊基外，还产生了4-甲基-1-戊烯。在自由基物种中，β键断裂通过五元和六元环状过渡态与异构化竞争。这些异构体随后的β键断裂产生了一系列烯烃终产物。 4-甲基-1-戊基分解的主要产物是乙烯，丙烯，异丁烯（2-甲基丙烯）和1-戊烯。异构化途径阐明了伯自由基进行异构化以形成其他伯自由基异构体的相对重要性，以及伯-仲和伯-叔自由基的异构化途径。这些数据可用于模拟热解机理中长链支链烷基的异构化行为。需要这些信息来开发出液体运输燃料燃烧的逼真的详细化学动力学模型。 RRKM /主方程计算用于扩展这些结果的有用温度和压力范围。

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