丁醇四种异构体氧化反应的实验和动力学模拟研究
An experimental and kinetic modelling study of the oxidation of the four isomers of butanol
摘要：
丁醇是一种可以从生物质来源生产的醇，作为用于火花点火发动机的汽油的替代品以及作为与化石柴油或生物柴油的可能的混合化合物，最近受到关注。因此，四个异构体的丁醇（1-丁醇，2-丁醇，异丁醇，叔丁醇）的自燃已在激波管中的高温下进行了实验研究，并已开发的动力学机制描述其高温氧化。在约1200 ~ 1800 K和1 ~ 4 bar的温度和压力范围内，测量了丁醇/氧/氩混合物在反射激波后的点火延迟时间。电子激发的OH排放和压力测量用于确定点火延迟时间。一个详细的动力学机制已被开发来描述丁醇异构体的氧化，并通过比较激波管测量验证。反应通量和灵敏度分析表明，1丁醇和异丁醇，最活跃的异构体，消耗主要发生在H-原子的抽象，导致自由基的形成，其分解产生高活性支化剂，H-原子和OH自由基。相反地，叔丁醇和2-丁醇（反应性最低的异构体）的消耗主要通过脱水发生，导致烯烃的形成，这导致具有非常低的反应性的共振稳定的自由基。据我们所知，着火延迟测量和氧化机理2-丁醇，异丁醇，叔丁醇在这里提出的是他们的第一种。
英文摘要：
Butanol, an alcohol which can be produced from biomass sources, has received recent interest as an alternative to gasoline for use in spark ignition engines and as a possible blending compound with fossil diesel or biodiesel. Therefore, the autoignition of the four isomers of butanol (1-butanol, 2-butanol, iso-butanol, and tert-butanol) has been experimentally studied at high temperatures in a shock tube and a kinetic mechanism for description of their high-temperature oxidation has been developed. Ignition delay times for butanol/oxygen/argon mixtures have been measured behind reflected shock waves at temperatures and pressures ranging from approximately 1200 to 1800 K and 1 to 4 bar. Electronically excited OH emission and pressure measurements were used to determine ignition delay times. A detailed kinetic mechanism has been developed to describe the oxidation of the butanol isomers and validated by comparison to the shock tube measurements. Reaction flux and sensitivity analysis indicate that the consumption of 1 butanol and iso-butanol, the most reactive isomers, takes place primarily by H-atom abstraction resulting in the formation of radicals, the decomposition of which yields highly reactive branching agents, H-atoms and OH radicals. Conversely, the consumption of tert butanol and 2-butanol, the least reactive isomers, takes place primarily via dehydration, resulting in the formation of alkenes, which lead to resonance stabilized radicals with very low reactivity. To our knowledge, the ignition delay measurements and oxidation mechanism presented here for 2-butanol, iso-butanol, and tert butanol are the first of their kind..
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