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Influence of magnetic field on flame dynamics in hydrogen flames: A numerical study 磁场对氢火焰火焰动力学影响的数值研究
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-10-09 DOI: 10.1016/j.proci.2025.105892
Vaibhav Mysore Natesh, Ivan Langella
Electromagnetic fields influence flame behavior by altering the transport of paramagnetic species such as oxygen and OH radicals in hydrogen flames, affecting reaction pathways and combustion dynamics. This study presents a numerical investigation of the effects of magnetic fields on a premixed swirl-stabilized hydrogen flame using a modified combustion solver in OpenFOAM. Additional body force and diffusion terms were incorporated into the governing equations to model interactions with paramagnetic species, and the solver was validated against experimental data and simulations from the literature. The study focuses on analyzing flame structure, species redistribution, and mixture fraction variations under magnetic conditioning. Large Eddy Simulations (LES) with the Eulerian Stochastic Fields (ESF) method were employed to capture turbulence-chemistry interactions. The results indicate that the presence of a magnetic field induces an upstream-directed force on oxygen, leading to localized changes in mixture fraction and combustion characteristics. A reduction in temperature, heat release rate, and OH concentration was observed, with peak reductions of approximately 2%, 5%, and 6%, respectively. These effects are attributed to the redistribution of oxygen, which makes the flame locally leaner. This study extends the understanding of hydrogen combustion under electromagnetic influence and demonstrates the potential of magnetic fields for controlling the flame behavior. The findings provide new insights into magnetic field-assisted combustion strategies, offering a framework for further research in advanced propulsion and energy applications.
电磁场通过改变顺磁性物质如氧和OH自由基在氢火焰中的输运来影响火焰行为,从而影响反应途径和燃烧动力学。本文采用改进的燃烧溶剂在OpenFOAM中对磁场对预混合旋流稳定氢火焰的影响进行了数值研究。在控制方程中加入了额外的体力和扩散项来模拟与顺磁物质的相互作用,并根据实验数据和文献中的模拟对求解器进行了验证。研究重点分析了磁条件下火焰结构、物质重分布和混合分数的变化。采用大涡模拟(LES)和欧拉随机场(ESF)方法捕捉湍流-化学相互作用。结果表明,磁场的存在对氧产生了上游方向的作用力,导致混合气组分和燃烧特性发生局部变化。观察到温度、放热速率和OH浓度的降低,峰值分别降低了约2%、5%和6%。这些影响归因于氧气的再分配,这使得火焰局部变薄。该研究扩展了对电磁影响下氢燃烧的认识,并证明了磁场控制火焰行为的潜力。这一发现为磁场辅助燃烧策略提供了新的见解,为先进推进和能源应用的进一步研究提供了框架。
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引用次数: 0
A-priori and a-posteriori studies of finite-rate chemistry based combustion models for turbulent spherical lean premixed hydrogen/air flames 基于有限速率化学的湍流球形稀薄预混氢/空气火焰燃烧模型的先验和后验研究
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-08-29 DOI: 10.1016/j.proci.2025.105815
Yiqing Wang, Chao Xu, Riccardo Scarcelli
Lean hydrogen combustion has emerged as a promising pathway to achieve high efficiency and low emissions in various energy and propulsion systems. However, the development of accurate turbulent combustion models for lean premixed hydrogen flames remains a significant challenge due to the complicated interplay between thermodiffusive instabilities and turbulence. In this study, the spherically expanding flame of a lean H2/air mixture is simulated in a homogeneous isotropic turbulence environment at engine-relevant conditions using both direct numerical simulation (DNS) and large-eddy simulation (LES). These simulations enable both a-priori and a-posteriori evaluations of finite-rate chemistry (FRC) based turbulent combustion models within the LES framework, with the focus on their abilities to predict turbulent burning velocity (ST). Two combustion models are investigated in particular: the well-stirred reactor (WSR) model and the thickened flame model (TFM). A-priori evaluation is first carried out for the WSR model based on DNS results. It is found that WSR tends to over-predict ST, which can be reproduced from a 1-D twin-premixed stretched laminar flame at high stretch rates. This indicates that such over-prediction is resulted from the response of local reaction rates to the LES filtering operation, rather than turbulence. In contrast, the a-posteriori test through LES shows that ST is significantly under-predicted by the WSR model. This is because the interactions between flame instabilities and turbulence are not sufficiently captured in LES/WSR, which leads to reduced flame wrinkling and stretching factors. The performance of the TFM model is also evaluated a-posteriori in LES. Results show that with flame thickening, the local flame reactivity is enhanced, while the flame wrinkling is reduced, resulting in limited improvement on the prediction of ST by LES/TFM. By introducing a proper correction factor to the efficiency function, the prediction by TFM can be largely improved, but the instantaneous ST is still not well reproduced. These findings highlight that caution needs to be taken when interpreting the a-priori analysis results for FRC-based turbulent combustion models. Results from this study further provide novel insights into potential pathways to improve turbulent combustion models such as TFM, especially in the context of turbulent lean premixed hydrogen flames.
在各种能源和推进系统中,稀氢燃烧已成为一种实现高效率和低排放的有前途的途径。然而,由于热扩散不稳定性与湍流之间复杂的相互作用,开发精确的稀预混氢火焰湍流燃烧模型仍然是一个重大挑战。在本研究中,采用直接数值模拟(DNS)和大涡模拟(LES)两种方法,对发动机相关条件下均匀各向同性湍流环境下稀薄H2/空气混合物的球形膨胀火焰进行了模拟。这些模拟可以在LES框架内对基于有限速率化学(FRC)的湍流燃烧模型进行先验和事后评估,重点是它们预测湍流燃烧速度(ST)的能力。重点研究了两种燃烧模型:均匀搅拌反应器(WSR)模型和增厚火焰模型(TFM)。首先基于DNS结果对WSR模型进行先验评价。发现WSR倾向于过度预测ST,这可以从一维双预混拉伸层流火焰在高拉伸速率下再现。这表明这种过度预测是由局部反应速率对LES滤波操作的响应造成的,而不是湍流。相比之下,通过LES进行的后验检验表明,WSR模型明显低估了温度。这是因为在LES/WSR中没有充分捕捉到火焰不稳定性和湍流之间的相互作用,从而降低了火焰的起皱和拉伸因素。在LES中,TFM模型的性能也进行了后验评估。结果表明,随着火焰增厚,局部火焰反应性增强,而火焰起皱减少,导致LES/TFM预测ST的改进有限。通过在效率函数中引入适当的校正因子,TFM的预测效果得到了很大的改善,但仍不能很好地再现瞬时温度。这些发现强调,在解释基于frc的湍流燃烧模型的先验分析结果时需要谨慎。这项研究的结果进一步为改进湍流燃烧模型(如TFM)的潜在途径提供了新的见解,特别是在湍流稀薄预混氢火焰的背景下。
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引用次数: 0
Role of hydrodynamic instabilities in high-frequency transverse thermoacoustic instabilities in a dual-swirl H2 burner 双旋流H2燃烧器中流体动力不稳定性在高频横向热声不稳定性中的作用
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-24 DOI: 10.1016/j.proci.2025.105837
Hyebin Kang , Hugo Paniez , Thierry Schuller
<div><div>High-frequency thermoacoustic instabilities pose a significant challenge to the development of new generations of combustion systems. This study investigates the interplay between helical hydrodynamic instabilities in a dual-swirl hydrogen-air burner, featuring a spinning thermoacoustic instability coupled to the first transverse acoustic mode of the combustion chamber in the absence of injector coupling. Particle image velocimetry coupled with OH planar laser-induced fluorescence, high-speed OH<span><math><msup><mrow></mrow><mrow><mo>∗</mo></mrow></msup></math></span> imaging, and pressure measurements are used to explore how varying the swirl level <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>i</mi></mrow></msub></math></span> imparted to the hydrogen stream influences the flow and flame dynamics during self-sustained oscillations for a fixed swirl level <span><math><mrow><msub><mrow><mi>S</mi></mrow><mrow><mi>e</mi></mrow></msub><mo>=</mo><mn>1</mn><mo>.</mo><mn>2</mn></mrow></math></span> of the air stream. A dramatic shift in flame response is revealed. At low swirl <span><math><mrow><msub><mrow><mi>S</mi></mrow><mrow><mi>i</mi></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>2</mn></mrow></math></span>, elongated flames with low-frequency self-sustained oscillations are observed, while compact flames dominated by high-frequency transverse instabilities are triggered at higher swirl levels <span><math><mrow><msub><mrow><mi>S</mi></mrow><mrow><mi>i</mi></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>6</mn></mrow></math></span> and 1.0. In the latter case, the flow dynamics in the internal recirculation zone of the swirling flow is dominated by a transverse bulk oscillation due to acoustic displacement, while the shear layers are influenced by large-scale helical hydrodynamic structures. It is demonstrated that the amplitude of the high-frequency combustion instability depends on the synchronization between hydrodynamic <span><math><msub><mrow><mi>f</mi></mrow><mrow><mi>h</mi></mrow></msub></math></span> and acoustic <span><math><msub><mrow><mi>f</mi></mrow><mrow><mi>a</mi></mrow></msub></math></span> frequencies. When synchronization occurs (<span><math><mrow><msub><mrow><mi>f</mi></mrow><mrow><mi>a</mi></mrow></msub><mo>≃</mo><msub><mrow><mi>f</mi></mrow><mrow><mi>h</mi></mrow></msub></mrow></math></span>), large vortical structures synchronized with the transverse acoustic wave are formed. These structures strongly dominate flame deformation compared to the direct displacement caused by the transverse spinning acoustic wave, thereby substantially enhancing the amplitude of thermoacoustic instability. Conversely, when the frequencies are misaligned (<span><math><mrow><msub><mrow><mi>f</mi></mrow><mrow><mi>a</mi></mrow></msub><mo>≠</mo><msub><mrow><mi>f</mi></mrow><mrow><mi>h</mi></mrow></msub></mrow></math></span>), transverse oscillations are weaker but persist, indicating that the helical hydrodynamic instability primarily a
高频热声不稳定性对新一代燃烧系统的开发提出了重大挑战。本研究研究了双涡流氢-空气燃烧器中螺旋流体动力不稳定性之间的相互作用,该燃烧器在没有喷油器耦合的情况下,具有旋转热声不稳定性与燃烧室第一横声模式耦合的特点。粒子图像测速与OH平面激光诱导荧光、高速OH *成像和压力测量相结合,用于探索在固定旋流水平Se=1.2时,改变注入氢流的旋流水平Si对自持续振荡过程中流动和火焰动力学的影响。火焰反应发生了戏剧性的变化。在低旋流Si=0.2时,可以观察到低频自持续振荡的细长火焰,而在高旋流Si=0.6和1.0时,可以触发以高频横向不稳定为主的致密火焰。后一种情况下,旋流内部再循环区的流动动力学主要是由声位移引起的横向体振荡,而剪切层则受大尺度螺旋水动力结构的影响。结果表明,高频燃烧不稳定性的幅值取决于水动力fh和声学fh频率之间的同步。当同步发生时,形成与横波同步的大的涡状结构。与横向自旋声波引起的直接位移相比,这些结构强烈地支配着火焰变形,从而大大增强了热声不稳定性的振幅。相反,当频率失调(fa≠fh)时,横向振荡较弱但持续存在,表明螺旋流体动力学不稳定性主要充当热声耦合的放大器而不是启动器。
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Particle image velocimetry coupled with OH planar laser-induced fluorescence, high-speed OH&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∗&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; imaging, and pressure measurements are used to explore how varying the swirl level &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; imparted to the hydrogen stream influences the flow and flame dynamics during self-sustained oscillations for a fixed swirl level &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;e&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; of the air stream. A dramatic shift in flame response is revealed. At low swirl &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, elongated flames with low-frequency self-sustained oscillations are observed, while compact flames dominated by high-frequency transverse instabilities are triggered at higher swirl levels &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and 1.0. In the latter case, the flow dynamics in the internal recirculation zone of the swirling flow is dominated by a transverse bulk oscillation due to acoustic displacement, while the shear layers are influenced by large-scale helical hydrodynamic structures. It is demonstrated that the amplitude of the high-frequency combustion instability depends on the synchronization between hydrodynamic &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;h&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and acoustic &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; frequencies. When synchronization occurs (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;≃&lt;/mo&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;h&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), large vortical structures synchronized with the transverse acoustic wave are formed. These structures strongly dominate flame deformation compared to the direct displacement caused by the transverse spinning acoustic wave, thereby substantially enhancing the amplitude of thermoacoustic instability. Conversely, when the frequencies are misaligned (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;≠&lt;/mo&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;h&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), transverse oscillations are weaker but persist, indicating that the helical hydrodynamic instability primarily a","PeriodicalId":408,"journal":{"name":"Proceedings of the Combustion Institute","volume":"41 ","pages":"Article 105837"},"PeriodicalIF":5.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Meta-learning innovates chemical kinetics: An efficient approach for surrogate model construction 元学习创新了化学动力学:一种构建代理模型的有效方法
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-26 DOI: 10.1016/j.proci.2025.105860
Chenyue Tao, Chengcheng Liu, Yiru Wang, Bin Yang
The construction of surrogate models is an essential step in the uncertainty quantification of combustion reaction kinetics. These models create a mapping between inputs and outputs of combustion kinetics simulations, thereby replacing the time-consuming numerical simulations of reaction kinetics and significantly lowering the computational costs for uncertainty quantification. However, in applications such as experimental design that require repeated construction of surrogate models under multiple operating conditions, the associated computational burden becomes substantial and can even limit the feasibility of the entire task. It is therefore essential to investigate cost-efficient surrogate model construction methods. Drawing inspiration from image classification in computer vision, this work introduces a meta-learning-assisted approach to efficiently construct surrogate models by leveraging the intrinsic shared features among them. By learning from a limited set of training tasks, the approach facilitates rapid creating surrogate models for new conditions with fewer samples. This is particularly beneficial for reducing computational costs since the most significant expense comes from the generation of original samples. The method has been tested in ammonia-hydrogen combustion targeting ignition delay time and laminar burning velocity. Results show that the efficiency of the surrogate model construction can be improved by a factor of eight for individual new conditions, and the total computational costs across the entire condition range can be reduced to 29 % and 37 % of the original values for the two prediction targets, respectively. Notably, dual pretraining across both prediction targets further enhances model performance. The meta-learning-assisted surrogate model construction approach is applicable across a broad range of operating conditions, requiring only minimal additional pretraining costs while offering flexible precision control based on task-specific requirements.
替代模型的建立是燃烧反应动力学不确定度量化的重要步骤。这些模型在燃烧动力学模拟的输入和输出之间建立了映射,从而取代了耗时的反应动力学数值模拟,并显著降低了不确定性量化的计算成本。然而,在实验设计等需要在多种操作条件下重复构建代理模型的应用中,相关的计算负担变得巨大,甚至可能限制整个任务的可行性。因此,研究具有成本效益的代理模型构建方法是必要的。从计算机视觉中的图像分类中获得灵感,本研究引入了一种元学习辅助方法,通过利用它们之间的内在共享特征来有效地构建代理模型。通过从一组有限的训练任务中学习,该方法有助于用更少的样本快速创建新条件的代理模型。这对于降低计算成本特别有益,因为最重要的费用来自原始样本的生成。针对点火延迟时间和层流燃烧速度,对该方法进行了氨氢燃烧试验。结果表明,对于单个新条件,代理模型构建的效率可以提高8倍,并且对于两个预测目标,整个条件范围内的总计算成本可以分别降低到原始值的29%和37%。值得注意的是,跨两个预测目标的双重预训练进一步提高了模型的性能。元学习辅助代理模型构建方法适用于广泛的操作条件,只需要最小的额外预训练成本,同时提供基于特定任务要求的灵活精确控制。
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引用次数: 0
Recombination of NH2 with alkyl radicals: VRC-TST rate constants from neural network potentials NH2与烷基自由基的重组:神经网络电位的VRC-TST速率常数
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-25 DOI: 10.1016/j.proci.2025.105829
Simone Vari, Carlo Cavallotti
The recombination between CH3 and NH2 is an important reference reaction for describing the formation of chemical bonds between hydrocarbons and nitrogen compounds in combustion. This is for example the case when ammonia is burned together with hydrocarbon mixtures. Despite the important role played by this reaction in combustion processes, the theoretical studies on the accurate determination of its rate constant, or on the pressure dependence, are limited. At present, most existing kinetic mechanism use experimental measures performed at room temperatures, or detailed balance and the rate constants measured for the reverse process at high temperatures, thus in conditions in which the reaction rate is pressure dependent. This places some limits on the ability to accurately describe the reactivity of two key radical species: methyl and NH2, in particular when this reaction pathway is in competition with others. The present work aims at filling this gap, providing ab-initio rate constant estimations for the recombination pathway of the reaction family CnH2n+1 + NH2, with n = 1, 2, 3. Rate constants are estimated using Variable Reaction Coordinate – Transition State Theory (VRC-TST) and machine learning. VRC-TST is the golden standard for kinetic studies of barrierless reactions, which do not have a well-defined transition state. The rate constants estimated with VRC-TST approach the experimental accuracy, at the cost of a computationally demanding Monte Carlo sampling of the reactive Potential Energy Surface (PES). In this work we use Artificial Neural Network (ANN) to learn the portion of the multidimensional PES relevant to the reaction of interest as a function of the degrees of freedom describing the relative orientation of the two reacting fragments. The physics-informed ANN architecture significantly reduces the number of explicit electronic structure calculations needed by VRC-TST, thus gaining significant time savings without compromising accuracy. The calculated rate constants are in good agreement with the available experimental data and are thus expected to provide a useful reference for the kinetic modelling of the co-combustion of nitrogen compounds and hydrocarbons.
CH3与NH2的复合反应是描述碳氢化合物与氮化合物在燃烧过程中形成化学键的重要参考反应。例如,当氨和碳氢化合物混合物一起燃烧时。尽管该反应在燃烧过程中起着重要的作用,但关于准确测定其速率常数或压力依赖性的理论研究却很有限。目前,大多数现有的动力学机制都是在室温下进行的实验测量,或者在高温下对逆向过程进行详细的平衡和速率常数测量,因此在反应速率依赖于压力的条件下。这就限制了准确描述两种关键自由基甲基和NH2的反应活性,特别是当这种反应途径与其他反应途径竞争时。本工作旨在填补这一空白,为n = 1,2,3的CnH2n+1 + NH2反应族的重组途径提供ab-initio速率常数估计。速率常数估计使用可变反应坐标-过渡状态理论(VRC-TST)和机器学习。VRC-TST是无势垒反应动力学研究的黄金标准,无势垒反应没有明确的过渡态。用VRC-TST估计的速率常数接近实验精度,但代价是对反应势能面(PES)进行计算要求很高的蒙特卡罗采样。在这项工作中,我们使用人工神经网络(ANN)来学习与感兴趣的反应相关的多维PES部分,作为描述两个反应片段相对方向的自由度的函数。基于物理的人工神经网络架构大大减少了VRC-TST所需的显式电子结构计算的数量,从而在不影响准确性的情况下节省了大量时间。计算得到的速率常数与实验数据吻合较好,可望为氮化合物与烃类共燃烧的动力学建模提供有益的参考。
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引用次数: 0
In-Situ Adaptive Manifolds for soot evolution in non-adiabatic turbulent reacting flows 非绝热湍流反应流中烟尘演化的原位自适应流形
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-25 DOI: 10.1016/j.proci.2025.105824
Matthew X. Yao, Israel J. Bonilla, S. Trevor Fush, Michael E. Mueller
To reduce the computational cost of simulations of turbulent reacting flows, manifold-based combustion models are often employed. In these models, the thermochemical state is projected onto a low-dimensional manifold, which can be computed separately from the flow solver. Traditionally, the model involves the pretabulation of solutions to a set of manifold equations, which are obtained a priori. The inclusion of soot and emissions introduces additional physics due to the importance of radiation heat losses. To account for the effects of heat loss, the number of table dimensions necessarily increases. Consequently, these tables can become very memory intensive and include many thermochemical states that may not even be accessed during the simulation. To reduce this memory burden, the concept of In-Situ Adaptive Manifolds (ISAM) has recently been proposed. Within this framework, necessary manifold solutions are computed on-the-fly and stored for lookup using In-Situ Adaptive Tabulation (ISAT). In this work, ISAM is coupled to a soot model based on the Hybrid Method of Moments (HMOM) model. To incorporate heat losses, the manifold equations are augmented with an equation for the heat loss parameter H, which is also evolved in the LES flow solver. The manifold equations are formulated based on a quasi-steady assumption, and a model heat loss source term is multiplied by a constant Ω to account for varying magnitudes of radiation heat losses from the gas-phase and soot. During runtime, the H field from the LES must be matched by ISAM to produce the correct thermochemical state. An iterative procedure is developed to obtain the correct value of Ω to ensure consistency of the heat loss parameter between LES and ISAM. The model is demonstrated on the Sandia Sooting Flame. Compared to traditional precomputed tables, ISAM is shown to provide significant memory savings at a minor increase in the computational cost, which is sensitive to the initial guesses for the iterative approach for matching H.
为了减少紊流反应流模拟的计算成本,通常采用基于流管的燃烧模型。在这些模型中,热化学状态被投射到一个低维流形上,它可以与流求解器分开计算。传统上,该模型涉及一组流形方程的解的预制式,这些解是先验获得的。由于辐射热损失的重要性,烟尘和排放物的包含引入了额外的物理。为了考虑热损失的影响,表尺寸的数量必然增加。因此,这些表可能会占用大量内存,并且包含许多在模拟过程中甚至可能无法访问的热化学状态。为了减少这种内存负担,最近提出了原位自适应流形(ISAM)的概念。在这个框架内,必要的流形解被实时计算并存储,以便使用原位自适应制表(ISAT)进行查找。在这项工作中,ISAM与基于混合矩量法(HMOM)模型的煤烟模型相耦合。为了考虑热损失,流形方程中增加了热损失参数H的方程,该方程也在LES流求解器中演化。流形方程是基于准稳定假设而制定的,模型热损失源项乘以常数Ω来考虑气相和煤烟辐射热损失的变化幅度。在运行期间,来自LES的H场必须与ISAM匹配以产生正确的热化学状态。为了保证LES和ISAM热损失参数的一致性,建立了求解Ω的迭代过程。该模型在桑迪亚煤烟火焰上进行了验证。与传统的预计算表相比,ISAM在计算成本小幅增加的情况下提供了显著的内存节省,这对匹配H的迭代方法的初始猜测很敏感。
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引用次数: 0
Exploring discrepancies among theoretical and experimental data for NH2 + CH4 ⇌ NH3 + CH3 探讨NH2 + CH4 + NH3 + CH3的理论与实验数据的差异
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-24 DOI: 10.1016/j.proci.2025.105809
Ella C. Kane , Joe Lee , Jonathan M. Pankauski , Rodger E. Cornell , Michael P. Burke
Ammonia has been of great recent interest as a carbon-free fuel amidst growing concern around greenhouse gas emissions. Ammonia’s poor combustion characteristics have motivated exploration of co-combustion of ammonia and various co-fuels to yield more favorable combustion behavior. When the co-fuel is a hydrocarbon, the co-combustion kinetics can involve a host of reactions between nitrogen-containing species and carbon-containing species that are not otherwise important during combustion of either fuel when pure. Recent studies have highlighted hydrogen abstraction from hydrocarbons by NH2 as an important class of such C-N interaction mechanisms. However, even for NH2 + CH4 NH3 + CH3, which is among the simplest and most studied reactions of this reaction class, there is significant disagreement among rate constants from various theoretical and experimental studies. Of particular note, two shock tube studies at high temperatures reported rate constant determinations that differ by a factor of 4. Interestingly, both studies use thermal decomposition of a precursor following the shock wave to form NH2 and then monitor NH2 time profiles, but they use different precursors—raising the possibility that secondary reactions unique to each precursor (methylamine or hydrazine) may contribute to the discrepancies. The disagreement between these experimental studies, along with similar disagreement among theoretical studies, makes this an interesting system for analysis using MultiScale Informatics (MSI), which has previously identified consistent explanations of apparently inconsistent data for other reactions. We find, however, that the data reported in one of the shock tube studies are not internally consistent. An MSI model based on the other experimental and theoretical data is found to be consistent with all other data (including for the methylamine precursor) and essentially upholds the other experimental determinations despite significant revisions to the secondary chemistry since the original analysis, including further insights into methylamine chemistry described herein.
在人们对温室气体排放日益关注的背景下,氨作为一种无碳燃料最近引起了人们的极大兴趣。氨的不良燃烧特性促使人们探索氨与各种共燃燃料的共燃,以获得更有利的燃烧行为。当共燃料为碳氢化合物时,共燃烧动力学可能涉及含氮物质和含碳物质之间的一系列反应,这些反应在纯燃料的燃烧过程中并不重要。最近的研究表明,NH2从碳氢化合物中提取氢是一类重要的碳氮相互作用机制。然而,即使是这类反应中最简单、研究最多的NH2 + CH4 + NH3 + CH3反应,其速率常数在各种理论和实验研究中也存在显著差异。特别值得注意的是,两项高温激波管研究报告的速率常数测定结果相差约4倍。有趣的是,这两项研究都使用了冲击波后前体的热分解来形成NH2,然后监测NH2的时间分布,但它们使用了不同的前体,这增加了每种前体(甲胺或肼)特有的二次反应可能导致差异的可能性。这些实验研究之间的分歧,以及理论研究之间的类似分歧,使得使用多尺度信息学(MSI)进行分析成为一个有趣的系统,该系统先前已经确定了其他反应的明显不一致数据的一致解释。然而,我们发现,其中一项激波管研究报告的数据在内部并不一致。基于其他实验和理论数据的MSI模型被发现与所有其他数据(包括甲胺前体)一致,并且基本上支持其他实验确定,尽管自原始分析以来对二级化学进行了重大修订,包括本文所述的对甲胺化学的进一步见解。
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引用次数: 0
On the performance of the joint velocity-scalar PDF method near walls 近壁节理速度-标量PDF法的性能研究
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-23 DOI: 10.1016/j.proci.2025.105838
Tin-Hang Un , Salvador Navarro-Martinez
Wall modelling of turbulent reacting flows is crucial for applications such as aero-engine simulations. The velocity-scalar probability density function (PDF) method has proven effective for modelling flames in complex combustion regimes, but its application near walls is computationally expensive due to the need for wall-resolving grids, even with the aid of adaptive mesh refinement. This study aims to reduce computational cost by employing a modern wall model in large eddy simulations (LES). We demonstrate that a simple subgrid model is sufficient for a wide range of wall distances, though modification to the stochastic forcing is needed to prevent spurious pressure formation near walls. The proposed wall-modelled stochastic fields framework significantly improves upon existing methods without wall modelling. It also highlights the potential for cost savings by using wall-modelled LES-PDF. For this purpose, the Eulerian stochastic fields framework is particularly suited as it can integrate with most existing LES wall models with minimal modifications.
紊流反应流动的壁面建模对于航空发动机模拟等应用至关重要。速度-标量概率密度函数(PDF)方法已被证明对复杂燃烧状态下的火焰建模是有效的,但由于需要壁面解析网格,即使借助自适应网格细化,其在壁面附近的应用计算成本也很高。本研究旨在通过在大涡模拟(LES)中采用现代壁面模型来降低计算成本。我们证明了一个简单的子网格模型足以适应大范围的壁面距离,尽管需要对随机强迫进行修改以防止壁面附近的虚假压力形成。所提出的壁面建模随机场框架显著改进了现有的无壁面建模方法。它还强调了使用壁式LES-PDF节省成本的潜力。为此,欧拉随机场框架特别适合,因为它可以与大多数现有的LES壁模型进行最小的修改。
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引用次数: 0
Transported PDF and MMC modelling of local extinction in turbulent piloted NH3/H2/N2-air jet flames 湍流NH3/H2/ n2射流火焰局部熄灭的传输PDF和MMC模型
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-09-24 DOI: 10.1016/j.proci.2025.105843
Lu Tian , Andrew P. Wandel , R.P. Lindstedt
Ammonia is a potential alternative fuel for decarbonising hard-to-abate sectors. Practical utilisation is hindered by unfavourable combustion properties that include slow chemical kinetics, low flame speeds and high nitrogen oxide emissions. These challenges are further exacerbated by local extinction in turbulent flames driven by turbulence–chemistry interactions. This study uses the joint-scalar transported probability density function (JPDF) and Multiple Mapping Conditioning (MMC) frameworks, both of which inherently provide a closed chemical source term treatment, to investigate such interactions in two turbulent ammonia–hydrogen–nitrogen–air flames exhibiting local extinction. The flames have been experimentally characterised and correspond to 59.2% (Flame D) and 88.9% (Flame F) of the blow-off velocity. The performance of JPDF methods, featuring Modified Curl’s (JPDF-MC) and Euclidean Minimum Spanning Tree (JPDF-EMST) closures for transport in scalar space, is evaluated alongside the MMC-based MMC-MC and MMC-IEM models for predicting local extinction. All four models provide generally good predictions for Flame D, but show noticeable differences for Flame F, particularly where local extinction is extensive. The JPDF-EMST closure predicts the least amount of local extinction, followed by MMC-IEM, with JPDF-MC and MMC-MC providing closer agreement with experimental data. The presence of NH3 containing fluid in fuel lean regions for Flame F is related to local extinction events with computed results found to be sensitive to very minor changes (1%) in the fuel jet exit velocity. The MMC-MC formulation improves predictions of temperature PDFs in fuel-rich regions and OH PDFs in fuel-lean regions due to the enforced localness of transport in scalar space.
对于难以减排的行业来说,氨是一种潜在的替代燃料。化学动力学慢、火焰速度低、氮氧化物排放高等不利的燃烧特性阻碍了实际应用。湍流-化学相互作用驱动的湍流火焰局部灭绝进一步加剧了这些挑战。本研究使用联合标量传递概率密度函数(JPDF)和多重映射条件(MMC)框架,这两个框架都提供了一个封闭的化学源项处理,来研究两种具有局部熄灭的氨-氢-氮-空气湍流火焰中的这种相互作用。火焰经过实验表征,对应于吹出速度的59.2%(火焰D)和88.9%(火焰F)。采用修正旋度(JPDF- mc)和欧几里得最小生成树(JPDF- emst)闭包的JPDF方法在标量空间中的传输性能,与基于mmc的MMC-MC和MMC-IEM模型一起用于预测局部灭绝。所有四种模型对火焰D的预测总体上都很好,但对火焰F的预测却存在明显差异,特别是在局部灭绝范围广泛的情况下。JPDF-EMST闭合预测的局部灭绝量最小,其次是MMC-IEM, JPDF-MC和MMC-MC与实验数据更接近。火焰F燃料稀薄区域含NH3流体的存在与局部熄灭事件有关,计算结果发现燃料射流出口速度的微小变化(≈1%)很敏感。由于标量空间中输运的局域性,MMC-MC公式改进了富燃料区域的温度pdf和贫燃料区域的OH pdf的预测。
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引用次数: 0
NOx production in a canonical Micromix hydrogen flame 典型Micromix氢火焰中NOx的产生
IF 5.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2025-01-01 Epub Date: 2025-08-18 DOI: 10.1016/j.proci.2025.105793
Zisen Li , Philippe Versailles , Martin Vabre , Evatt R. Hawkes , Bruno Savard
A direct numerical simulation (DNS) of two reactive hydrogen jets in an air crossflow at representative gas turbine conditions is performed. The thermochemical state nominally corresponds to a non-autoignitive, partially premixed turbulent flame. The analysis focuses on the instantaneous and conditional mean flame structures, and the NOx production mechanism. The results show that the flame along the jet centerline plane features two branches, one stabilized on the leeward side and a second lifted above the jet trajectory. The former is located close to the jet exit where the advective velocity is low due to the recirculation zone and the boundary layer. The hot products of the leeward flame are transported downstream and interact with the windward non-premixed flame branch. An analysis of the flame index indicates that both, non-premixed and premixed, flames coexist and undergo strong interactions. Through reaction pathway analyses, it is demonstrated that the production of NOx over the whole domain proceeds mainly through the thermal (Zel’dovich) route; this is the primary pathway in near-stoichiometric regions, while the N2O and NNH routes are locally dominant in lean and rich premixed regions, respectively. Moreover, a post-flame (T>1850 K) residence time is used to track the time spent by fluid parcels in regions where thermal-NO prevails. This reveals that large quantities of NO produced through the thermal route near stoichiometry are transported in rich zones, resulting in a strong departure from 1D laminar reference cases.
对具有代表性的燃气轮机条件下空气横流中两个反应氢射流进行了直接数值模拟。名义上,热化学状态对应于非自燃的、部分预混的湍流火焰。重点分析了瞬时和条件平均火焰结构,以及NOx的产生机理。结果表明,沿射流中心线平面的火焰具有两个分支,一个稳定在背风面,另一个上升到射流轨迹上方。前者靠近射流出口,由于再环流区和边界层的存在,平流速度较低。背风火焰的热产物被输送到下游,并与迎风的非预混火焰分支相互作用。火焰指数分析表明,非预混和预混两种火焰共存,且相互作用强。通过反应路径分析,表明整个区域NOx的生成主要通过热(Zel’dovich)途径进行;这是近化学计量区域的主要途径,而N2O和NNH途径分别在贫预混合区和富预混合区占局部优势。此外,火焰后(T>1850 K)停留时间用于跟踪流体包裹在热无盛行的地区所花费的时间。这表明,通过接近化学计量的热路径产生的大量NO在富区运输,导致与一维层流参考情况的强烈偏离。
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引用次数: 0
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Proceedings of the Combustion Institute
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