Revealing the oxidation kinetics of n-dodecane, ethylcyclohexane and n-butylbenzene blended fuels

IF 5.8 2区工程技术 Q2 ENERGY & FUELS

Combustion and Flame Pub Date : 2024-10-28 DOI:10.1016/j.combustflame.2024.113806

Meirong Zeng , Jigang Gao , Yuwen Deng , Peiqi Liu , Zhongyue Zhou , Jiuzhong Yang , Wenhao Yuan , Fei Qi

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引用次数: 0

Abstract

The oxidation chemistry of single component has been widely explored, which motivates us to investigate the oxidation chemistry of blended fuels. Here, n-dodecane, ethylcyclohexane and n-butylbenzene have been selected as fuel components for representing n-alkane, cyclic alkane and aromatic, respectively. The oxidation experiments of blended n-dodecane, ethylcyclohexane and n-butylbenzene fuels were performed in an atmospheric jet stirred reactor, temperatures ranging from 450 to 850 K, equivalence ratios of 0.5 and 1.0. The synchrotron vacuum ultraviolet radiation photoionization mass spectrometry was applied to measure the featured intermediates, such as hydroperoxides and highly oxygenated molecules (HOMs) with characteristic functional groups. Subsequently, a kinetic model for the blended fuels was developed and validated, which was used to reveal the crucial coupled oxidation chemistry that drives the global oxidation reactivity and products distribution. It is revealed that the active chain initiators, such as OH radicals, produced by the oxidation reactions of n-dodecane and ethylcyclohexane, significantly enhance the oxidation reactivity of n-butylbenzene. Furthermore, the hydroperoxides and ketohydroperoxides, acting as key experimental evidence for the existence of first O₂ addition and second O₂ addition, contribute to the formation of active chain initiators, such as OH radicals. This work extends the existing conceptual reaction schemes proposed for the oxidation of single fuel towards the coupled oxidation chemistry of blended fuels. This, in turn, improves our understanding towards the complicated oxidation chemistry of real fuels.

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揭示正十二烷、乙基环己烷和正丁基苯混合燃料的氧化动力学

单一成分的氧化化学性质已被广泛探讨，这促使我们研究混合燃料的氧化化学性质。本文选择正十二烷、乙基环己烷和正丁基苯作为燃料组分，分别代表正烷烃、环烷烃和芳烃。正十二烷、乙基环己烷和正丁基苯混合燃料的氧化实验在常压喷射搅拌反应器中进行，温度范围为 450 至 850 K，当量比为 0.5 和 1.0。同步辐射真空紫外辐射光离子化质谱法用于测量特征中间产物，如氢过氧化物和具有特征官能团的高含氧分子（HOMs）。随后，开发并验证了混合燃料的动力学模型，该模型用于揭示驱动全局氧化反应性和产物分布的关键耦合氧化化学反应。研究发现，正十二烷和乙基环己烷氧化反应产生的活性链引发剂（如羟基自由基）可显著提高正丁基苯的氧化反应性。此外，氢过氧化物和酮氢过氧化物是第一次 O2 加成和第二次 O2 加成存在的关键实验证据，有助于形成活性链引发剂，如 OH 自由基。这项工作将现有的单一燃料氧化概念反应方案扩展到混合燃料的耦合氧化化学反应。这反过来又加深了我们对实际燃料复杂氧化化学反应的理解。

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

Combustion and Flame 工程技术-工程：化工

CiteScore

9.50

自引率

20.50%

发文量

631

审稿时长

3.8 months

期刊介绍： The mission of the journal is to publish high quality work from experimental, theoretical, and computational investigations on the fundamentals of combustion phenomena and closely allied matters. While submissions in all pertinent areas are welcomed, past and recent focus of the journal has been on: Development and validation of reaction kinetics, reduction of reaction mechanisms and modeling of combustion systems, including: Conventional, alternative and surrogate fuels; Pollutants; Particulate and aerosol formation and abatement; Heterogeneous processes. Experimental, theoretical, and computational studies of laminar and turbulent combustion phenomena, including: Premixed and non-premixed flames; Ignition and extinction phenomena; Flame propagation; Flame structure; Instabilities and swirl; Flame spread; Multi-phase reactants. Advances in diagnostic and computational methods in combustion, including: Measurement and simulation of scalar and vector properties; Novel techniques; State-of-the art applications. Fundamental investigations of combustion technologies and systems, including: Internal combustion engines; Gas turbines; Small- and large-scale stationary combustion and power generation; Catalytic combustion; Combustion synthesis; Combustion under extreme conditions; New concepts.