Updated reaction rate rules for the construction and derivation of skeletal chemical mechanisms of lightly branched isoalkanes

IF 5.8 2区 工程技术 Q2 ENERGY & FUELS
Shuai Huang , Yachao Chang , Ying Huo , Pengzhi Wang , Yuxiang Zhu , Jiaxin Liu , Shangkun Zhou , Jintao Chen , Qingmiao Ding , Henry J. Curran , Ming Jia
{"title":"Updated reaction rate rules for the construction and derivation of skeletal chemical mechanisms of lightly branched isoalkanes","authors":"Shuai Huang ,&nbsp;Yachao Chang ,&nbsp;Ying Huo ,&nbsp;Pengzhi Wang ,&nbsp;Yuxiang Zhu ,&nbsp;Jiaxin Liu ,&nbsp;Shangkun Zhou ,&nbsp;Jintao Chen ,&nbsp;Qingmiao Ding ,&nbsp;Henry J. Curran ,&nbsp;Ming Jia","doi":"10.1016/j.combustflame.2025.114340","DOIUrl":null,"url":null,"abstract":"<div><div><em>Iso</em>-alkanes are found in large quantities in both novel and conventional fuels. Accurate kinetic models for these fuels are essential for numerical simulations of combustion engines. However, existing chemical kinetic mechanisms are insufficient to fully elucidate the combustion chemistry of alkane isomers. Additionally, the influence of molecular structure differences between iso-alkanes, specifically differences in the position and number of methyl branches on their low-temperature oxidation pathways has not been comprehensively studied. The relationship between fuel properties, such as auto-ignition behavior and flame characteristics, and molecular structure is still not fully understood. The present study proposes updated reaction rate rules to establish skeletal kinetic mechanisms for monomethyl and dimethyl iso-alkanes with different positions of methyl substitution. Firstly, the important reaction classes from the sub-mechanisms of the hexane isomers are identified using reaction-class-based global sensitivity analysis. Subsequently, skeletal chemical mechanisms for 2-methyl and 3-methyl pentane are constructed, following a comparison of their critical reaction pathways. It is observed that the location of the methyl group significantly influences the positions of the critical H-atom abstraction reactions. This work further extends the study to dimethyl hexane isomers, by considering 2,2- and 2,3-dimethyl butane, and 2,3- and 2,4-dimethyl pentane. By integrating the monomethyl and dimethyl alkanes, reaction rate rules are updated for the construction of skeletal chemical mechanisms for larger iso-alkanes with similar molecular structures. Using reaction rate rules, skeletal chemical mechanisms of monomethyl and dimethyl iso-alkanes up to C<sub>10</sub> are constructed. Comparisons between experimental data and simulations show good agreement, demonstrating the robustness of the monomethyl and dimethyl iso-alkanes chemical mechanisms and the effectiveness of the proposed reaction rate rules.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"279 ","pages":"Article 114340"},"PeriodicalIF":5.8000,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Combustion and Flame","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010218025003773","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
引用次数: 0

Abstract

Iso-alkanes are found in large quantities in both novel and conventional fuels. Accurate kinetic models for these fuels are essential for numerical simulations of combustion engines. However, existing chemical kinetic mechanisms are insufficient to fully elucidate the combustion chemistry of alkane isomers. Additionally, the influence of molecular structure differences between iso-alkanes, specifically differences in the position and number of methyl branches on their low-temperature oxidation pathways has not been comprehensively studied. The relationship between fuel properties, such as auto-ignition behavior and flame characteristics, and molecular structure is still not fully understood. The present study proposes updated reaction rate rules to establish skeletal kinetic mechanisms for monomethyl and dimethyl iso-alkanes with different positions of methyl substitution. Firstly, the important reaction classes from the sub-mechanisms of the hexane isomers are identified using reaction-class-based global sensitivity analysis. Subsequently, skeletal chemical mechanisms for 2-methyl and 3-methyl pentane are constructed, following a comparison of their critical reaction pathways. It is observed that the location of the methyl group significantly influences the positions of the critical H-atom abstraction reactions. This work further extends the study to dimethyl hexane isomers, by considering 2,2- and 2,3-dimethyl butane, and 2,3- and 2,4-dimethyl pentane. By integrating the monomethyl and dimethyl alkanes, reaction rate rules are updated for the construction of skeletal chemical mechanisms for larger iso-alkanes with similar molecular structures. Using reaction rate rules, skeletal chemical mechanisms of monomethyl and dimethyl iso-alkanes up to C10 are constructed. Comparisons between experimental data and simulations show good agreement, demonstrating the robustness of the monomethyl and dimethyl iso-alkanes chemical mechanisms and the effectiveness of the proposed reaction rate rules.
更新了轻支异烷烃骨架化学机理的构建和推导的反应速率规则
在新型和传统燃料中都发现了大量的异烷烃。这些燃料的精确动力学模型对内燃机的数值模拟至关重要。然而,现有的化学动力学机制不足以充分阐明烷烃异构体的燃烧化学。此外,异烷烃分子结构的差异,特别是甲基分支的位置和数量的差异对其低温氧化途径的影响还没有得到全面的研究。燃料性质(如自燃行为和火焰特性)与分子结构之间的关系尚不完全清楚。本研究提出了更新的反应速率规则,以建立不同甲基取代位置的单甲基和二甲基异构烷烃的骨架动力学机制。首先,利用基于反应类别的全局灵敏度分析,从己烷异构体的子机制中确定了重要的反应类别。随后,在比较了2-甲基戊烷和3-甲基戊烷的关键反应途径后,构建了它们的骨架化学机制。观察到甲基的位置显著影响临界h原子抽离反应的位置。这项工作通过考虑2,2-和2,3-二甲基丁烷,以及2,3-和2,4-二甲基戊烷,进一步将研究扩展到二甲基己烷异构体。通过整合单甲基和二甲基烷烃,更新了反应速率规则,用于构建具有相似分子结构的较大异烷烃的骨架化学机制。利用反应速率规律,构建了C10以内的单甲基和二甲基异构烷烃骨架化学机理。实验数据与模拟结果吻合较好,证明了单甲基和二甲基异构烷烃化学机理的鲁棒性和所提反应速率规则的有效性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Combustion and Flame
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信