Cool flame of methylcyclohexene isomers in a JSR: Formation of aromatic and polyunsaturated hydrocarbons

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel Pub Date : 2024-11-12 DOI:10.1016/j.fuel.2024.133644

Zahraa Dbouk , Roland Benoit , Bakr Hoblos , Nesrine Belhadj , Philippe Dagaut

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Abstract

Three isomers of methycyclohexene were oxidized in a jet-stirred reactor at 10 bar, in fuel-lean conditions (equivalence ratio of 0.5), from 500 to 1150 K. Samples of the reacting mixtures (fuel-oxygen–nitrogen) taken using a sonic fused-silica probe were collected and (i) analyzed by gas chromatography and (ii) for the conditions 620 and 680 K, dissolved in acetonitrile and analyzed by ultra-high performance liquid chromatography and Orbitrap mass spectrometry after direct flow injection or liquid chromatography separation. OH/OD exchange was used by adding D₂O to samples to assess the presence of OH or OOH in products. The reaction with 2,4-dinitrophenylhydrazine allowed the characterizing carbonyl functional groups in the products. A large dataset of oxidation products was observed. Besides highly oxygenated compounds, we observed the production of polyunsaturated and aromatic products in the cool flame oxidation regime. To rationalize the present results, we used chemometric tools, i.e., Van Krevelen plots, calculated oxidation state of carbon, aromaticity index, and aromaticity equivalent index for oxidation products.

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甲基环己烯异构体在 JSR 中的冷焰：芳香烃和多不饱和烃的形成

在 10 巴的喷射搅拌反应器中，在 500 至 1150 K 的燃料贫乏条件下（等效比为 0.5），氧化了甲基环己烯的三种异构体。使用声波熔融石英探针采集反应混合物（燃料-氧气-氮气）的样品，(i) 用气相色谱法进行分析；(ii) 在 620 和 680 K 的条件下，将样品溶解在乙腈中，在直接流动进样或液相色谱分离后用超高效液相色谱法和 Orbitrap 质谱法进行分析。通过向样品中添加 D2O 来进行 OH/OD 交换，以评估产物中是否存在 OH 或 OOH。通过与 2,4-二硝基苯肼反应，可以确定产物中羰基官能团的特征。我们观察到了大量的氧化产物数据集。除了高含氧化合物外，我们还观察到在冷焰氧化条件下产生的多不饱和和芳香产物。为了使目前的结果合理化，我们使用了化学计量学工具，即 Van Krevelen 图、氧化产物的碳氧化态计算值、芳香指数和芳香当量指数。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Fuel 工程技术-工程：化工

CiteScore

12.80

自引率

20.30%

发文量

3506

审稿时长

64 days

期刊介绍： The exploration of energy sources remains a critical matter of study. For the past nine decades, fuel has consistently held the forefront in primary research efforts within the field of energy science. This area of investigation encompasses a wide range of subjects, with a particular emphasis on emerging concerns like environmental factors and pollution.