Experimental and kinetic modeling study of cyclopentanone pyrolysis in a jet-stirred reactor

IF 5.8 2区工程技术 Q2 ENERGY & FUELS

Combustion and Flame Pub Date : 2024-10-16 DOI:10.1016/j.combustflame.2024.113796

Hong Wang , Bingzhi Liu , Qiang Xu , Shijun Dong , Zhandong Wang , Long Zhu

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引用次数: 0

Abstract

Cyclopentanone (CPN) is a widely available biofuel with excellent combustion properties, but detailed speciation profiles during its pyrolysis have rarely been studied. This work examines the pyrolysis of CPN in a jet-stirred reactor (JSR) at atmospheric pressure, with residence time of 2 s and a temperature range from 830 K to 1100 K. Dozens of pyrolysis intermediates and products were measured using synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) and gas chromatography (GC). Among them, several new species were observed, including water, carbon dioxide, formaldehyde, indene, 1,2-dihydroindene, naphthalene, 1,2-dihydronaphthalene, 1-methylnaphthalene, acenaphthylene, biphenyl, and fluorene. A detailed kinetic model was developed based on the literature, and in general, it predicted the experimental results for most species well. Kinetic analyses indicated that the consumption of CPN was controlled by the bimolecular reactions with H atom. The formation of water, carbon dioxide and formaldehyde could be explained by the reaction pathways of OH radical. The pyrolysis of CPN yielded a significant number of alkenes and alkynes at higher temperatures; the bimolecular addition reactions of these species with resonantly stabilized radicals are important to the formation of polycyclic aromatic hydrocarbons (PAHs). Based on those, this work provides valuable insights into CPN pyrolysis chemistry and it promotes the development of a comprehensive CPN combustion model.

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喷射搅拌式反应器中环戊酮热解的实验和动力学模型研究

环戊酮（CPN）是一种广泛使用的生物燃料，具有优异的燃烧特性，但很少有人研究过其热解过程中的详细规格剖面。本研究采用同步辐射真空紫外光离子化质谱法（SVUV-PIMS）和气相色谱法（GC）对 CPN 在常压、停留时间为 2 秒、温度范围为 830 K 至 1100 K 的喷射搅拌反应器（JSR）中的热解过程进行了研究。其中观察到了一些新的物种，包括水、二氧化碳、甲醛、茚、1,2-二氢茚、萘、1,2-二氢萘、1-甲基萘、苊烯、联苯和芴。根据文献建立了一个详细的动力学模型，该模型总体上很好地预测了大多数物种的实验结果。动力学分析表明，氯化萘的消耗受控于与 H 原子的双分子反应。水、二氧化碳和甲醛的生成可以用 OH 自由基的反应途径来解释。在较高温度下，CPN 的热解产生了大量的烯烃和炔烃；这些物质与共振稳定自由基的双分子加成反应对多环芳烃的形成非常重要。在此基础上，这项工作为氯化萘热解化学提供了宝贵的见解，并促进了氯化萘燃烧综合模型的发展。

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.