C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Combustion and Flame Pub Date : 2025-09-15 DOI:10.1016/j.combustflame.2025.114410

Yuki Murakami , Quan-De Wang , Shuaishuai Liu , Yuxiang Zhu , Pengzhi Wang , Luna Pratali Maffei , Raymond Langer , Tiziano Faravelli , Heinz Pitsch , Stephen J Klippenstein , Jeff Bergthorson , Gilles Bourque , Scott Wagnon , Peter Kelly Senecal , Henry Curran

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引用次数: 0

Abstract

Based on our latest detailed chemical reaction mechanism, C3MechV4.0, we have developed two reduced reaction mechanisms—C3MechLite and C3MechCore—targeting C₀–C₃ chemical species including NH₃. C3MechLite (61 species), contains a number of species comparable to GRI-Mech (53 species), that can accurately predict the combustion characteristics of hydrogen, carbon monoxide, ammonia, methane, natural gas, nitrogen oxides, and their mixtures for a wide range of conditions. C3MechCore (118 species) targets a more comprehensive range of C₀–C₃ fuels, including ammonia, methanol, ethanol, and dimethyl ether. Both mechanisms demonstrate predictive accuracy comparable to C3MechV4.0 for the combustion characteristics of the target fuels. C3MechLite is designed with a component library structure, enabling further reduction in mechanism size depending on the fuel(s) of interest for 2D/3D numerical simulations. Various combinations of component libraries were validated, and the average prediction error remains within 1 % compared to C3MechLite. Furthermore, the mechanism was applied to 3D LES simulations of H₂ lifted flames and was confirmed to reproduce flame characteristics with high accuracy. C3MechLite and its component library structure enable high-fidelity and computationally efficient chemical kinetic mechanisms, paving the way for application in more complex combustion simulations.

Novelty and significance statement

An integrated component library of compact kinetic mechanism is created based on C3MechV4.0, a comprehensive detailed chemical kinetic mechanism. The component library allows users to flexibly control the size of a mechanism to reduce computational costs without losing prediction accuracy. A new reduced chemical kinetic mechanism, C3MechLite, has a comparable number of chemical species (61 species) compared to GRI-Mech (53 species) and is applicable to a wider range of conditions (fuel blends, temperature and pressure) than GRI-Mech, with a comparable level of prediction accuracy as the detailed mechanism. The proposed component library and C3MechLite can be utilized in various simulation types and provide more accurate information of complex combustion phenomena.

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C3MechLite：一个集成的低碳、碳中和和零碳燃料紧凑动力学机制组件库

基于我们最新的详细化学反应机制C3MechV4.0，我们开发了两种还原反应机制——c3mechlite和c3mechcore——针对C0-C3化学物质，包括NH₃。C3MechLite（61种），包含许多与GRI-Mech（53种）相当的物种，可以准确预测氢气，一氧化碳，氨，甲烷，天然气，氮氧化物及其混合物在各种条件下的燃烧特性。C3MechCore（118种）针对更广泛的C0-C3燃料，包括氨、甲醇、乙醇和二甲醚。这两种机制对目标燃料燃烧特性的预测精度均可与C3MechV4.0相媲美。C3MechLite设计了一个组件库结构，可以根据2D/3D数值模拟中感兴趣的燃料进一步缩小机构尺寸。对不同组合的组分库进行了验证，与C3MechLite相比，平均预测误差保持在1%以内。此外，将该机制应用于H2升力火焰的三维LES模拟，证实该机制能够高精度地再现火焰特征。C3MechLite及其组件库结构实现了高保真度和计算效率高的化学动力学机制，为更复杂的燃烧模拟应用铺平了道路。基于C3MechV4.0这一全面详实的化学动力学机构，构建了紧凑型动力学机构集成组件库。组件库允许用户灵活地控制机制的大小，以减少计算成本，而不会失去预测精度。一种新的简化化学动力学机制，C3MechLite，与GRI-Mech（53种）相比，具有相当数量的化学物质（61种），并且比GRI-Mech适用于更广泛的条件（燃料混合物，温度和压力），具有与详细机制相当的预测精度水平。所提出的组件库和C3MechLite可用于各种模拟类型，并提供更准确的复杂燃烧现象信息。

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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.