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Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane

机译:化学认识到,与正戊烷相比,2-甲基-2-丁烯的烟so趋势更大

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摘要

A comprehensive, chemically detailed mechanism for the combustion of 2-methyl-2-butene and n-pentane is presented to provide insights into the different sooting tendencies of these two structurally different C-5 hydrocarbons. 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 (phi=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 C-5 species, 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. saturated vs. unsaturated and linear vs. 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. (C) 2019 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
机译:介绍了一种用于化学合成2-甲基-2-丁烯和正戊烷的全面详细的化学机理,以洞悉这两种结构不同的C-5烃的不同烟so趋势。已经开发出一种分级组装的机制,以专门针对2-甲基-2-丁烯的低压预混火焰的形态数据[Ruwe et al。,Combust。 Flame,175,34-46,2017]和新测量的富含燃料的(phi = 1.8)正戊烷火焰的摩尔分数数据,其中量化了酚类物质的分布。使用可调光,同步加速器产生的真空紫外辐射,单光子电离的火焰采样分子束质谱法,测定了该火焰的部分异构体分辨的化学组成。所提供的模型(包括一个新确定的,一致的C-5物种热化学数据集)提供了令人满意的整体性能,可预测常见燃烧中间体的摩尔分数分布。对模型预测的分析揭示了被视为烟灰前体的小芳香族物质形成的燃料结构依赖性(即饱和与不饱和以及线性与分支)。 2-甲基-2-丁烯火焰形成较大浓度的芳香族化合物的倾向可追溯到几个小的前体分子易于形成的途径以及苯以外的“第一芳香族环”的有效形成。 (C)2019燃烧研究所。由Elsevier Inc.出版。保留所有权利。

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