Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane
Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane
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DOI：
10.1016/j.combustflame.2019.06.029
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发表时间：
2019-10
影响因子：
4.4
通讯作者：
L. León;L. Ruwe;K. Moshammer;L. Seidel;K. Shrestha;Xiaoxiao Wang;F. Mauss;K. Kohse-Höinghaus;N. Hansen
中科院分区：
文献类型：
--
作者：
L. León;L. Ruwe;K. Moshammer;L. Seidel;K. Shrestha;Xiaoxiao Wang;F. Mauss;K. Kohse-Höinghaus;N. Hansen
一个全面的，化学详细的2-甲基-2-丁烯和正戊烷的燃烧机理提供了这两种结构不同的C5烃的不同的炭黑倾向的见解。已经开发了一种分级组装的机制，以专门针对来自2-甲基-2-丁烯的低压预混火焰的物种形成数据[Ruwe等人，燃烧Flame，175，34-46，2017]和新测量的富燃料（λ =1.8）正戊烷火焰的摩尔分数数据，其中对苯酚的物质分布进行了量化。该火焰的部分异构体分辨的化学组成，确定使用火焰采样分子束质谱与单光子电离可调谐，同步辐射产生的真空紫外辐射。所提出的模型，其中包括一个新确定的，一致的一组C5物种的热化学数据，提出了整体令人满意的能力来预测常见的燃烧中间产物的摩尔分数分布。模型预测的分析揭示了燃料结构的依赖性（即饱和与不饱和和线性与支化）的形成的小芳烃物种被认为是碳烟的前体。2-甲基-2-丁烯火焰形成更大浓度的芳族物质的倾向可以追溯到几种小前体分子的容易获得的形成路线和苯之外的“第一芳环”的有效形成。
A comprehensive, chemically detailed mechanism for the combustion of 2-methyl-2-butene andn-pentane is presented to provide insights into the different sooting tendencies of these two structurally different C5hydrocarbons. A hierarchically assembled mechanism has been developed to specifically target speciation data from low-pressure premixed flames of 2-methyl-2-butene [Ruwe et al., Combust. Flame, 175, 34-46, 2017] and newly measured mole fraction data for a fuel-rich (ɸ=1.8)n-pentane flame, in which species profiles up to phenol were quantified. The partially isomer-resolved chemical composition of this flame was determined using flame-sampling molecular-beam mass spectrometry with single-photon ionization by tunable, synchrotron-generated vacuum-ultraviolet radiation. The presented model, which includes a newly determined, consistent set of the thermochemistry data for the C5species, presents overall satisfactory capabilities to predict the mole fraction profiles of common combustion intermediates. The analysis of the model predictions revealed the fuel-structure dependencies (i.e.saturatedvs.unsaturated and linearvs.branched) of the formation of small aromatic species that are considered as soot precursors. The propensity of the 2-methyl-2-butene flame to form larger concentrations of aromatic species was traced back to the readily available formation routes of several small precursor molecules and the efficient formation of “first aromatic rings” beyond benzene.