基于物种目标局部敏感性分析的化学动力学模型还原

IF 1.5 4区 化学 Q4 CHEMISTRY, PHYSICAL
You Wu, Shengqiang Lin, Chung K. Law, Bin Yang
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引用次数: 0

摘要

减少大型燃烧机制通常是在检测和消除多余物种和反应的基础上进行的。反应消除方法大多基于灵敏度分析,可以深入了解动力学系统,而物种消除方法则更为有效。本文提出了物种靶向局部灵敏度分析(STLSA)方法,以评估物种的重要性并消除非关键物种及其相关反应,从而简化动力学模型。本文利用 USC Mech II、JetSurf 1.0、POLIMI_TOT_1412、NUIGMech1.1 等多种机制,全面评估了 STLSA 在高温和低温点火、层流火焰速度等各种燃烧情况下的有效性。与 DRG 和 DRGEP 等基于图形的方法相比,STLSA 的效率和准确性更胜一筹。此外,还将 STLSA 与物种目标全局敏感性分析(STGSA)进行了比较,结果表明 STLSA 可显著节省计算成本,并具有可比的模型缩减能力。研究得出的结论是,STLSA 是一种稳健而多用途的机理还原工具,可大幅提高计算效率,同时保持预测关键燃烧特性的高准确性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Chemical kinetic model reduction based on species-targeted local sensitivity analysis

Reduction of large combustion mechanisms is usually conducted based on the detection and elimination of redundant species and reactions. Reaction elimination methods are mostly based on sensitivity analysis, which can provide insight into the kinetic system, while species elimination methods are more efficient. In this work, the species-targeted local sensitivity analysis (STLSA) method is proposed to evaluate the importance of species and eliminate non-crucial species and their related reactions to simplify kinetic models. This paper comprehensively evaluates the effectiveness of STLSA across various combustion scenarios, including high and low-temperature ignition and laminar flame speed, using diverse mechanisms like USC Mech II, JetSurf 1.0, POLIMI_TOT_1412, NUIGMech1.1 and so on. Comparisons with graph-based methods, such as DRG and DRGEP, highlight STLSA's superior efficiency and accuracy. Moreover, STLSA is compared to species-targeted global sensitivity analysis (STGSA), demonstrating significant computation cost savings and comparable model reduction capabilities. The study concludes that STLSA is a robust and versatile tool for mechanism reduction, offering substantial improvements in computational efficiency while maintaining high accuracy in predicting key combustion properties.

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来源期刊
CiteScore
3.30
自引率
6.70%
发文量
74
审稿时长
3 months
期刊介绍: As the leading archival journal devoted exclusively to chemical kinetics, the International Journal of Chemical Kinetics publishes original research in gas phase, condensed phase, and polymer reaction kinetics, as well as biochemical and surface kinetics. The Journal seeks to be the primary archive for careful experimental measurements of reaction kinetics, in both simple and complex systems. The Journal also presents new developments in applied theoretical kinetics and publishes large kinetic models, and the algorithms and estimates used in these models. These include methods for handling the large reaction networks important in biochemistry, catalysis, and free radical chemistry. In addition, the Journal explores such topics as the quantitative relationships between molecular structure and chemical reactivity, organic/inorganic chemistry and reaction mechanisms, and the reactive chemistry at interfaces.
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