Towards a predictive kinetic model of 3-ethyltoluene: Evidence concerning fuel-specific intermediates in the flow reactor pyrolysis with insights into model implications

doi:10.1016/j.proci.2022.07.150

	Towards a predictive kinetic model of 3-ethyltoluene: Evidence concerning fuel-specific intermediates in the flow reactor pyrolysis with insights into model implications
	Wang, Qianpeng ; Yang, Mo ; Wang, Juan ; Yang, Jiuzhong ; Zhao, Long ; Li, Wang; Wang, Changyang ; Lu, Tenglong ; Li YJ(李昱君)
发表期刊	PROCEEDINGS OF THE COMBUSTION INSTITUTE
	2023
卷号	39 期号:1 页码:179-188
ISSN	1540-7489
摘要	To reveal insights into high temperature kinetics of dialkylaromatics, a pyrolysis investigation of 3ethyltoluene in a flow reactor together with its reaction kinetics are presented in this work. Concentrations and chemical structures of specific species covering temperature range from 796 to 1383K at the pressure of 30 and 760 Torr were recorded and quantified by using synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry (VUV-PI-MBMS). Important C 8 and C 9 fuel-specific intermediates relevant to primary decomposition of 3-ethyltoluene and isomerization of methylbenzyl and ethylbenzyl radicals were detected and identified. The kinetic model interpreting high temperature pyrolysis chemistry of 3-ethyltoluene was developed and reasonably predicted the measurements in this work. The model analyses reveal that the methyl-dissociated reaction from the ethyl group of 3-ethyltoluene is dominant in the fuel decomposition at low pressure, while the fuel is mainly consumed by hydrogen abstraction reactions at atmospheric pressure. The experimental observations of three methylbenzyl isomers, o -xylylene, p -xylylene, styrene and benzocyclobutene provide evidence for the relationships between products involving isomerization of methylbenzyl radicals, formation of xylylenes and decomposition of o -xylylene. The fuel structure effects of 3-ethyltoluene and m -xylene are revealed by comparing the pyrolysis behaviors in both cases. It has been found that the m -methylbenzyl-generating channel in the 3-ethyltoluene pyrolysis improved the reaction reactivity initially. Furthermore, the fuel with longer substituent ethyl group facilitates the formation of cycloalkenes and aromatics.& COPY; 2022 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
关键词	3-Ethyltoluene High temperature pyrolysis Aromatics Kinetic modeling Methylbenzyl radical
DOI	10.1016/j.proci.2022.07.150
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001015870400001
WOS研究方向	Thermodynamics ; Energy & Fuels ; Engineering, Chemical ; Engineering, Mechanical
项目资助者	National Natural Science Foundation of China [U2032119, 71690245, 51706217]
论文分区	二类
力学所作者排名	3+
RpAuthor	Wang, J (corresponding author), Beihang Univ, Sch Energy & Power Engn, Natl Key Lab Sci & Technol Aeroengine Aerothermody, Beijing 100191, Peoples R China. ; Yang, JZ (corresponding author), Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/92432
专题	高温气体动力学国家重点实验室
作者单位	1.{Wang Qianpeng, Yang Mo, Wang Juan} Beihang Univ Sch Energy & Power Engn Natl Key Lab Sci & Technol Aeroengine Aerothermody Beijing 100191 Peoples R China 2.{Yang Jiuzhong, Zhao Long, Li Wang, Wang Changyang, Lu Tenglong} Univ Sci & Technol China Natl Synchrotron Radiat Lab Hefei 230029 Anhui Peoples R China 3.{Li Yujun} Chinese Acad Sci State Key Lab High Temp Gas Dynam Beijing 100190 Peoples R China
推荐引用方式 GB/T 7714	Wang, Qianpeng,Yang, Mo,Wang, Juan,et al. Towards a predictive kinetic model of 3-ethyltoluene: Evidence concerning fuel-specific intermediates in the flow reactor pyrolysis with insights into model implications[J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE,2023,39,1,:179-188.
APA	Wang, Qianpeng.,Yang, Mo.,Wang, Juan.,Yang, Jiuzhong.,Zhao, Long.,...&李昱君.(2023).Towards a predictive kinetic model of 3-ethyltoluene: Evidence concerning fuel-specific intermediates in the flow reactor pyrolysis with insights into model implications.PROCEEDINGS OF THE COMBUSTION INSTITUTE,39(1),179-188.
MLA	Wang, Qianpeng,et al."Towards a predictive kinetic model of 3-ethyltoluene: Evidence concerning fuel-specific intermediates in the flow reactor pyrolysis with insights into model implications".PROCEEDINGS OF THE COMBUSTION INSTITUTE 39.1(2023):179-188.

条目包含的文件		下载所有文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Jp2023Fa252.pdf（2132KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	浏览下载