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Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol
Proceedings of the Combustion Institute ( IF 3.4 ) Pub Date : 2020-08-02 , DOI: 10.1016/j.proci.2020.06.072
Brian D. Etz , Gina M. Fioroni , Richard A. Messerly , Mohammad J. Rahimi , Peter C. St. John , David J. Robichaud , Earl D. Christensen , Brian P. Beekley , Charles S. McEnally , Lisa D. Pfefferle , Yuan Xuan , Shubham Vyas , Robert S. Paton , Robert L. McCormick , Seonah Kim

Yield Sooting Index (YSI) measurements have shown that oxygenated aromatic compounds (OACs) tend to have lower YSI than aromatic hydrocarbon (AHC) compounds. For example, typical AHCs such as toluene and ethyl benzene have a YSI of 170 and 216, respectively, in contrast, OACs such as phenol and anisole have a YSI of 81 and 111, respectively. However, this trend is not always true as was observed for the structural isomers 1-phenylethanol (1PE, YSI=142) and 2-phenylethanol (2PE, YSI=207), where 2PE contains a YSI more representative of AHCs than OACs. We applied flow reactor experiments and density functional theory (DFT) calculations to examine how oxygen functionality present in 1PE and 2PE alters the reaction pathways leading to the observed difference in soot formation. It was determined that the proximity of the oxygen functional group to the aromatic ring determines whether the oxygen remains attached to the primary reacting species (for 1PE) or is eliminated early in the combustion sequence (for 2PE). For these alcohols, preservation of the oxygen in the molecule leads to further OACs, while loss of the oxygen leads to AHCs and benzyl radical. The direct pathways to AHCs and benzyl radical result in the higher YSI observed for 2PE.



中文翻译:

阐明造成1和2-苯基乙醇烟灰趋势的化学途径

烟So指数(YSI)测量表明,氧化芳族化合物(OAC)的YSI往往比芳烃(AHC)化合物低。例如,典型的AHC(例如甲苯和乙苯)的YSI分别为170和216,相反,OAC(例如苯酚和苯甲醚)的YSI分别为81和111。但是,这种趋势并非总是如此,正如结构异构体1-苯基乙醇(1PE,YSI = 142)和2-苯基乙醇(2PE,YSI = 207)所观察到的,其中2PE包含的YSI比OAC更能代表AHC。我们应用了流动反应器实验和密度泛函理论(DFT)计算来检查1PE和2PE中存在的氧官能度如何改变导致烟灰形成差异的反应途径。已确定氧官能团与芳环的接近程度决定了氧是保持附着在主要反应物种上(对于1PE)还是在燃烧顺序的早期消除(对于2PE)。对于这些醇,分子中氧的保留导致进一步的OAC,而氧的损失导致AHC和苄基。通往AHC和苄基的直接途径导致2PE的YSI更高。

更新日期:2020-08-02
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