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首页> 外文期刊>Chemistry: A European journal >Methyl Vinyl Ketone + OH and Methacrolein+OH Oxidation Reactions:A Master Equation Analysis of the Pressure- and Temperature-Dependent Rate Constants
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Methyl Vinyl Ketone + OH and Methacrolein+OH Oxidation Reactions:A Master Equation Analysis of the Pressure- and Temperature-Dependent Rate Constants

机译：甲基乙烯基酮+ OH和甲基丙烯醛+ OH氧化反应：取决于压力和温度的速率常数的主方程分析

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摘要

High-level electronic structure calculations and master equation analyses were carried out to obtain the pressure- and temperature-dependent rate constants of the methyl vinyl ketone + OH and methacrolein + OH reactions.The balance between the OH addition reactions at the high-pressure limit,the OH addition reactions in the fall-off region,and the pressure-independent hydrogen abstractions involved in these multiwell and multi-channel systems,has been shown to be crucial to understand the pressure and temperature dependence of each global reaction.In particular,the fall-off region of the OH addition reactions contributes to the inverse temperature dependence of the rate constants in the Arrhenius plots,leading to pressure-dependent negative activation energies.The pressure dependence of the methyl vinyl ketone + OH reaction is clearly more important than in the case of the methacrolein+OH reaction owing to the weight of the hydrogen abstraction process in this second system.Comparison of the theoretical rate constants and the experimental measurements shows quite good agreement.
机译：进行了高级电子结构计算和主方程分析，获得了甲基乙烯基酮+ OH和甲基丙烯醛+ OH反应的压力和温度依赖性速率常数。在高压极限下OH加成反应之间的平衡，下降区的OH加成反应以及这些多井和多通道系统中涉及的与压力无关的氢提取，对于理解每个全局反应的压力和温度依赖性至关重要。 OH加成反应的下降区域导致Arrhenius曲线中速率常数的逆温度依赖性，从而导致压力依赖性的负活化能。甲基乙烯基酮+ OH反应的压力依赖性显然比在甲基丙烯醛+ OH反应的情况下，由于第二个系统中氢气的提取过程很重。理论速率常数与实验测量值的一致性很好。

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