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Ignition temperature and combustion dynamics of B-HTPB composite microparticles B-HTPB复合微粒的着火温度和燃烧动力学
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-01-17 DOI: 10.1016/j.combustflame.2026.114804
Daoguan Ning, Dongwon Ka, Andy Huu Huynh, Yuzhe Li, Xiaolin Zheng
<div><div>Ignition and combustion dynamics of boron/hydroxyl-terminated polybutadiene (B-HTPB) composites are central to propulsion performance, yet quantitative information on ignition temperature and burn rate at engine-relevant high heating rates (<span><math><mo>∼</mo></math></span>1000<!--> <!-->K/s) remains limited. In this work, we quantify the ignition temperature and combustion dynamics of individual B-HTPB microparticles using a custom-built drop-tube-like reactor with a pre-defined vertical temperature profile, achieving high heating rates (<span><math><mo>∼</mo></math></span>250–1500<!--> <!-->K/s). The ignition temperature of B-HTPB particles decreases slightly from 1005<!--> <!-->K to 975<!--> <!-->K as the particle size increases from approximately <span><math><mrow><mn>25</mn><mspace></mspace><mi>μ</mi></mrow></math></span>m to <span><math><mrow><mn>100</mn><mspace></mspace><mi>μ</mi></mrow></math></span>m and closely matches that of pure HTPB microparticles (950<!--> <!-->K–1000<!--> <!-->K). This indicates that, under rapid heating, ignition of B-HTPB is governed by the condensed-phase decomposition of HTPB and gas-phase reactions of HTPB pyrolysis products rather than the heterogeneous boron oxidation, for which the kinetics are too slow to contribute. Time-resolved flame emission intensity and high-speed imaging reveal two distinct combustion stages for B-HTPB: an initial volatile-driven gas-phase flame followed by a phase characterized by ejection and burning of boron particles. The first stage accounts for approximately 64% of the total burn time. The burn time of B-HTPB follows an empirical scaling (<span><math><mrow><msub><mrow><mi>t</mi></mrow><mrow><mi>b</mi></mrow></msub><mo>=</mo><mn>2</mn><mo>.</mo><mn>1</mn><msubsup><mrow><mi>d</mi></mrow><mrow><mi>p</mi></mrow><mrow><mn>0</mn><mo>.</mo><mn>63</mn></mrow></msubsup></mrow></math></span>, with <span><math><msub><mrow><mi>t</mi></mrow><mrow><mi>b</mi></mrow></msub></math></span> in ms and <span><math><msub><mrow><mi>d</mi></mrow><mrow><mi>p</mi></mrow></msub></math></span> in <span><math><mi>μ</mi></math></span>m), indicating that surface pyrolysis of HTPB likely limits overall B-HTPB combustion. Using the measured particle burn time, the regression rate of B-HTPB burning in heated air is estimated as 0.09<!--> <!-->mm/s, comparable to those measured in counterflow experiments. These results provide quantitative information on ignition temperature and staged-combustion of B-HTPB composites at realistic heating rates and offer benchmarks for validating reaction-kinetic and multi-physics models of B-HTPB composite fuels.</div><div><strong>Novelty and significance statement</strong></div><div>This work, for the first time, quantitatively determines the ignition temperature of B-HTPB composites under high heating rates representative of realistic combustion scenarios. The results help to identify the controlling mechanism of the composite particle ignition. High-speed imagi
硼/端羟基聚丁二烯(B-HTPB)复合材料的点火和燃烧动力学是推进性能的核心,但在发动机相关的高加热速率(~ 1000 K/s)下,点火温度和燃烧速率的定量信息仍然有限。在这项工作中,我们使用定制的具有预定义垂直温度分布的滴管状反应器量化单个B-HTPB微粒的点火温度和燃烧动力学,实现了高加热速率(~ 250-1500 K/s)。随着粒径从25μm增大到100μm, B-HTPB颗粒的着火温度从1005 K略微降低到975 K,与纯HTPB颗粒(950 K - 1000 K)的着火温度基本一致。这表明,在快速加热条件下,B-HTPB的着火是由HTPB的凝聚相分解和HTPB热解产物的气相反应控制的,而不是由多相硼氧化控制的,而多相硼氧化的动力学太慢而无法起作用。时间分辨火焰发射强度和高速成像揭示了B-HTPB的两个不同的燃烧阶段:一个初始挥发驱动的气相火焰,然后是一个以喷出和燃烧硼颗粒为特征的阶段。第一阶段约占总燃烧时间的64%。B-HTPB的燃烧时间遵循经验标度(tb=2.1dp0.63, tb单位为ms, dp单位为μm),表明HTPB的表面热解可能限制了B-HTPB的整体燃烧。利用测量的颗粒燃烧时间,估计B-HTPB在加热空气中燃烧的回归速率为0.09 mm/s,与逆流实验的结果相当。这些结果提供了B-HTPB复合材料在实际加热速率下的点火温度和分级燃烧的定量信息,并为验证B-HTPB复合燃料的反应动力学和多物理场模型提供了基准。本工作首次定量确定了B-HTPB复合材料在高升温速率下的点火温度,代表了真实的燃烧场景。研究结果有助于确定复合颗粒着火的控制机理。高速成像揭示了先前未报道的B-HTPB微粒的两阶段燃烧过程。本文提出的方法、实验数据集和机理见解对于推进对金属-聚合物复合燃料燃烧的基本理解至关重要。
{"title":"Ignition temperature and combustion dynamics of B-HTPB composite microparticles","authors":"Daoguan Ning,&nbsp;Dongwon Ka,&nbsp;Andy Huu Huynh,&nbsp;Yuzhe Li,&nbsp;Xiaolin Zheng","doi":"10.1016/j.combustflame.2026.114804","DOIUrl":"10.1016/j.combustflame.2026.114804","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Ignition and combustion dynamics of boron/hydroxyl-terminated polybutadiene (B-HTPB) composites are central to propulsion performance, yet quantitative information on ignition temperature and burn rate at engine-relevant high heating rates (&lt;span&gt;&lt;math&gt;&lt;mo&gt;∼&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;1000&lt;!--&gt; &lt;!--&gt;K/s) remains limited. In this work, we quantify the ignition temperature and combustion dynamics of individual B-HTPB microparticles using a custom-built drop-tube-like reactor with a pre-defined vertical temperature profile, achieving high heating rates (&lt;span&gt;&lt;math&gt;&lt;mo&gt;∼&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;250–1500&lt;!--&gt; &lt;!--&gt;K/s). The ignition temperature of B-HTPB particles decreases slightly from 1005&lt;!--&gt; &lt;!--&gt;K to 975&lt;!--&gt; &lt;!--&gt;K as the particle size increases from approximately &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;25&lt;/mn&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;mi&gt;μ&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;m to &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;100&lt;/mn&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;mi&gt;μ&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;m and closely matches that of pure HTPB microparticles (950&lt;!--&gt; &lt;!--&gt;K–1000&lt;!--&gt; &lt;!--&gt;K). This indicates that, under rapid heating, ignition of B-HTPB is governed by the condensed-phase decomposition of HTPB and gas-phase reactions of HTPB pyrolysis products rather than the heterogeneous boron oxidation, for which the kinetics are too slow to contribute. Time-resolved flame emission intensity and high-speed imaging reveal two distinct combustion stages for B-HTPB: an initial volatile-driven gas-phase flame followed by a phase characterized by ejection and burning of boron particles. The first stage accounts for approximately 64% of the total burn time. The burn time of B-HTPB follows an empirical scaling (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;t&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;mo&gt;.&lt;/mo&gt;&lt;mn&gt;63&lt;/mn&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, with &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;t&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; in ms and &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; in &lt;span&gt;&lt;math&gt;&lt;mi&gt;μ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;m), indicating that surface pyrolysis of HTPB likely limits overall B-HTPB combustion. Using the measured particle burn time, the regression rate of B-HTPB burning in heated air is estimated as 0.09&lt;!--&gt; &lt;!--&gt;mm/s, comparable to those measured in counterflow experiments. These results provide quantitative information on ignition temperature and staged-combustion of B-HTPB composites at realistic heating rates and offer benchmarks for validating reaction-kinetic and multi-physics models of B-HTPB composite fuels.&lt;/div&gt;&lt;div&gt;&lt;strong&gt;Novelty and significance statement&lt;/strong&gt;&lt;/div&gt;&lt;div&gt;This work, for the first time, quantitatively determines the ignition temperature of B-HTPB composites under high heating rates representative of realistic combustion scenarios. The results help to identify the controlling mechanism of the composite particle ignition. High-speed imagi","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"286 ","pages":"Article 114804"},"PeriodicalIF":6.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976373","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
Study on inhibition mechanisms of CO2/ABC gas-solid compound suppressant on propane explosion using experiments and DFT method 采用实验和DFT方法研究CO2/ABC气固复合抑制剂对丙烷爆炸的抑制机理
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-01-30 DOI: 10.1016/j.combustflame.2026.114801
Qiuhong Wang , He Zhu , Jun Deng , Zhenmin Luo , Wei Gao , Xiangrong Liu , Qingfeng Wang , Yifei Liu , Siru Wang
Propane can mix with air in storage tanks or pipes during transport and use, causing gas clouds in industrial facilities. At high temperatures or from ignition, gas clouds can explode. Explosion suppressants for propane must be researched for industrial safety. In a 20 L spherical explosion experimental setup, propane explosion pressure and limits under CO2, ABC powder, and CO2/ABC gas-solid combination suppressants were examined. Explosion suppression patterns for single-phase and combination suppressants were studied. Linear regression and density functional theory (DFT) calculations revealed the composite suppressant's two components’ major impact on explosive parameters. The results showed that 9% CO2 with 150 g/m3 ABC powder or 15% CO2 with 100 g/m3 ABC powder mitigates propane explosions. CO2 physically diminishes the pressure differential pre- and post-explosion, largely influencing the peak pressure. By sequestering critical free radicals (O2, H·, OH·, CH3·), ABC powder disrupts chain reactions and reduces explosion intensity, significantly affecting maximum pressure rise rate. These findings provide a theoretical framework for enhancing the CO2/ABC powder mass ratio and real-time industrial injection concentration adjustment.
在运输和使用过程中,丙烷会与储罐或管道中的空气混合,在工业设施中形成气体云。在高温或点火时,气体云会爆炸。为了工业安全,必须对丙烷防爆剂进行研究。在20 L球形爆炸实验装置中,研究了丙烷在CO2、ABC粉末和CO2/ABC气固复合抑制剂作用下的爆炸压力和极限。研究了单相和组合抑制剂的抑爆规律。线性回归和密度泛函理论(DFT)计算表明,复合抑制剂的两组分对炸药参数的影响较大。结果表明,9% CO2加150 g/m3 ABC粉或15% CO2加100 g/m3 ABC粉均可减轻丙烷爆炸。CO2在物理上减小了爆炸前后的压差,在很大程度上影响了峰值压力。ABC粉通过隔离临界自由基(O2、H·、OH·、CH3·),破坏链式反应,降低爆炸强度,显著影响最大升压速率。这些研究结果为提高CO2/ABC粉末质量比和实时工业注射浓度调节提供了理论框架。
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引用次数: 0
Generalizable deep learning for sub-filter PDF of thermo-diffusively unstable lean hydrogen flames at varying Ka numbers 变Ka数热扩散不稳定贫氢火焰子滤波器PDF的可推广深度学习
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-02-12 DOI: 10.1016/j.combustflame.2026.114866
Yifan Xu , Runze Mao , Zhi X. Chen , Lukas Berger , Michael Gauding , Heinz Pitsch
<div><div>This study investigates the use of deep learning for modelling sub-filter probability density functions (PDFs) in lean hydrogen flames with thermodiffusive instability. The intrinsic instability presents a considerable challenge in numerical models for lean hydrogen/air flames, leading to significant alterations in flame dynamics, heat release rates, and flame speeds. A data-driven approach is explored to analyse the filtered density functions (FDFs) in turbulence-chemistry interactions, as traditional tabulation approaches that use presumed sub-filter PDFs for LES, face challenges in accurately representing the correct statistical behaviour. In this work, deep neural networks (DNN) are trained and optimized using the datasets from large-scale DNS of a three-dimensional premixed lean hydrogen/air flame in a turbulent slot burner conducted by Berger et al. (Combust. Flame 244, 2022). The classical presumed beta-function model is employed as a baseline to give a comparison with the DNS data and the DNN model. The filtered density functions (FDFs) in the considered case show a complex shape with strongly correlated random variables in the reaction zone, which is difficult to capture using presumed beta-function models tested in this paper. The DNN model proves to be effective in tackling this complex problem, with its predictions showing excellent agreement with the DNS data and outperforming the beta-function PDF with all filter sizes. Furthermore, an <em>a priori</em> assessment is carried out for the filtered reaction rate closure and the DNN model also exhibits outstanding precision. Further, the DNN model’s generalization capability is then investigated at two levels: (1) different filter kernels and multiple filter sizes are assessed and (2) the model is applied to a <em>High Ka</em> test case, which is entirely unseen during training. Models trained with different filter kernels and multiple filter sizes maintain consistent accuracy, revealing the potential for <em>a posteriori</em> simulations. When evaluating on the unseen <em>High Ka</em> case, it is demonstrated that out-of-sample testing provides highly improved results compared with the beta-function model, proving the DNN model’s robust generalizability. Furthermore, a few-shot fine-tuning strategy is proposed to further enhance predicting accuracy, showing significant improvement in the generalization case with only a few percent of new data included. This opens new possibilities for practical applications where sparse observation data such as experimental measurements are available for model training.</div><div><strong>Novelty and significance statement</strong></div><div>The novelty of this research is introducing an innovative deep learning framework for modelling sub-filter probability density functions in lean hydrogen flames with thermodiffusive instability, addressing a critical challenge in turbulent combustion simulation. The trained DNN model accurately captures th
本研究探讨了利用深度学习对具有热扩散不稳定性的贫氢火焰的子滤波器概率密度函数(pdf)进行建模。固有不稳定性对稀薄氢/空气火焰的数值模型提出了相当大的挑战,导致火焰动力学、热释放率和火焰速度的显著变化。我们探索了一种数据驱动的方法来分析湍流-化学相互作用中的过滤密度函数(fdf),因为传统的制表方法使用假定的子过滤pdf进行LES,在准确表示正确的统计行为方面面临挑战。在这项工作中,深度神经网络(DNN)使用Berger等人在紊流槽式燃烧器中进行的三维预混贫氢/空气火焰的大规模DNS数据集进行训练和优化。火焰244,2022)。采用经典的假设β函数模型作为基线,与DNS数据和DNN模型进行比较。在考虑的情况下,过滤密度函数(fdf)显示出一个复杂的形状,在反应区具有强相关的随机变量,这很难使用本文测试的假定β函数模型来捕获。DNN模型被证明在解决这个复杂问题上是有效的,它的预测显示出与DNS数据的良好一致性,并且在所有过滤器尺寸下都优于beta函数PDF。此外,对过滤后的反应速率闭合进行了先验评估,DNN模型也显示出出色的精度。此外,DNN模型的泛化能力在两个层面上进行研究:(1)评估不同的滤波器核和多个滤波器大小;(2)将模型应用于高Ka测试用例,这在训练过程中是完全看不见的。使用不同滤波器核和多个滤波器尺寸训练的模型保持一致的精度,揭示了后验模拟的潜力。当对未见过的High Ka情况进行评估时,证明了与β函数模型相比,样本外测试提供了高度改进的结果,证明了DNN模型的鲁棒泛化性。此外,为了进一步提高预测精度,提出了一种少量微调策略,在仅包含百分之几新数据的泛化情况下,预测精度有了显著提高。这为实际应用开辟了新的可能性,其中稀疏观测数据(如实验测量)可用于模型训练。新颖性和意义声明本研究的新颖之处在于引入了一种创新的深度学习框架,用于模拟具有热扩散不稳定性的贫氢火焰中的子过滤器概率密度函数,解决了湍流燃烧模拟中的关键挑战。在直接数值模拟中观察到,训练后的DNN模型准确捕获了具有强相关变量的fdf的复杂形状,这是传统β-β模型无法表示的。与传统的β-β模型相比,样本外测试的结果有了很大的改善,证明了DNN模型的泛化性和后验应用的潜力。该方法在处理热扩散不稳定性方面的成功表明,它在其他具有挑战性的湍流燃烧问题上具有更广泛的应用潜力。
{"title":"Generalizable deep learning for sub-filter PDF of thermo-diffusively unstable lean hydrogen flames at varying Ka numbers","authors":"Yifan Xu ,&nbsp;Runze Mao ,&nbsp;Zhi X. Chen ,&nbsp;Lukas Berger ,&nbsp;Michael Gauding ,&nbsp;Heinz Pitsch","doi":"10.1016/j.combustflame.2026.114866","DOIUrl":"10.1016/j.combustflame.2026.114866","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This study investigates the use of deep learning for modelling sub-filter probability density functions (PDFs) in lean hydrogen flames with thermodiffusive instability. The intrinsic instability presents a considerable challenge in numerical models for lean hydrogen/air flames, leading to significant alterations in flame dynamics, heat release rates, and flame speeds. A data-driven approach is explored to analyse the filtered density functions (FDFs) in turbulence-chemistry interactions, as traditional tabulation approaches that use presumed sub-filter PDFs for LES, face challenges in accurately representing the correct statistical behaviour. In this work, deep neural networks (DNN) are trained and optimized using the datasets from large-scale DNS of a three-dimensional premixed lean hydrogen/air flame in a turbulent slot burner conducted by Berger et al. (Combust. Flame 244, 2022). The classical presumed beta-function model is employed as a baseline to give a comparison with the DNS data and the DNN model. The filtered density functions (FDFs) in the considered case show a complex shape with strongly correlated random variables in the reaction zone, which is difficult to capture using presumed beta-function models tested in this paper. The DNN model proves to be effective in tackling this complex problem, with its predictions showing excellent agreement with the DNS data and outperforming the beta-function PDF with all filter sizes. Furthermore, an &lt;em&gt;a priori&lt;/em&gt; assessment is carried out for the filtered reaction rate closure and the DNN model also exhibits outstanding precision. Further, the DNN model’s generalization capability is then investigated at two levels: (1) different filter kernels and multiple filter sizes are assessed and (2) the model is applied to a &lt;em&gt;High Ka&lt;/em&gt; test case, which is entirely unseen during training. Models trained with different filter kernels and multiple filter sizes maintain consistent accuracy, revealing the potential for &lt;em&gt;a posteriori&lt;/em&gt; simulations. When evaluating on the unseen &lt;em&gt;High Ka&lt;/em&gt; case, it is demonstrated that out-of-sample testing provides highly improved results compared with the beta-function model, proving the DNN model’s robust generalizability. Furthermore, a few-shot fine-tuning strategy is proposed to further enhance predicting accuracy, showing significant improvement in the generalization case with only a few percent of new data included. This opens new possibilities for practical applications where sparse observation data such as experimental measurements are available for model training.&lt;/div&gt;&lt;div&gt;&lt;strong&gt;Novelty and significance statement&lt;/strong&gt;&lt;/div&gt;&lt;div&gt;The novelty of this research is introducing an innovative deep learning framework for modelling sub-filter probability density functions in lean hydrogen flames with thermodiffusive instability, addressing a critical challenge in turbulent combustion simulation. The trained DNN model accurately captures th","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"286 ","pages":"Article 114866"},"PeriodicalIF":6.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184814","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
Soot formation in a laminar co-flow C2H4-NH3 diffusion flame at different oxygen indices 不同氧指数下层流C2H4-NH3扩散火焰中烟灰的形成
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-02-06 DOI: 10.1016/j.combustflame.2026.114854
Yu Yang , Sihang Rao , Yihao Tang , Shu Zheng , Wang Han , Lijun Yang
Increasing oxygen indices (OI) provides a feasible solution to enhance the intermediate soot loading, which can improve the radiative heat transfer and combustion efficiencies in the combustion of NH3 blending fuels. However, this strategy introduces challenges for soot prediction due to the competing effects of high OI (promoting soot formation) and NH3 (suppressing soot formation). In this context, it remains unclear whether OI can alter the influence of NH3 on the soot formation. This study experimentally and numerically investigated the effects of NH3 on soot nucleation, condensation, HACA (hydrogen-abstraction-carbon-addition) surface growth, and oxidation processes in C2H4 co-flow diffusion flame under various OI conditions ranging from 21% to 27%. The results showed that increasing OI can weaken the suppression impact of NH3 on the soot formation in the flame centerline region but enhance that in the flame wing region. The former was attributed to a larger decrease in the soot nucleation and condensation processes caused by NH3 addition at 27% OI compared with 21% OI. Additionally, compared to the C2H4/21%OI flame, the C2H4/27%OI flame exhibited higher peak flame temperatures following NH3 addition. This led to an enhanced decomposition rate of C5H5 through the reaction of C5H5=C3H3+C2H2, partially counteracting the chemical suppression of NH3 on the formation of C2H2. As a result, the inhibitory effect of NH3 on the conversion of C2H2 to A1 (benzene) was attenuated in the C2H4/27% OI flame relative to the C2H4/21% OI flame, leading to a smaller reduction in soot nucleation and condensation rates. In contrast, in the flame wing region, the NH3 addition led to a more substantial increase in the forward rates of H + O2OH+O and O + H2O=2OH under the 27% OI condition, thereby enhancing the oxidation rate via OH radical and amplifying the suppression effect of NH3 on the soot formation in the flame wing region.
提高氧指数(OI)是提高中间烟灰负荷的可行方案,可以提高NH3混合燃料燃烧的辐射传热和燃烧效率。然而,由于高OI(促进烟灰形成)和NH3(抑制烟灰形成)的竞争效应,这种策略给烟灰预测带来了挑战。在这种情况下,尚不清楚OI是否可以改变NH3对烟灰形成的影响。本研究通过实验和数值研究了不同OI(21% ~ 27%)条件下,NH3对C2H4共流扩散火焰中烟灰成核、凝结、HACA(氢提取-碳加成)表面生长和氧化过程的影响。结果表明,增加OI可以减弱NH3对火焰中心线区域烟尘形成的抑制作用,但增强了火焰翼区烟尘形成的抑制作用。前者是由于在27%的OI下,相比于21%的OI, NH3的加入对烟灰成核和冷凝过程的抑制更大。此外,与C2H4/21%OI火焰相比,添加NH3后C2H4/27%OI火焰的火焰峰值温度更高。通过C5H5=C3H3+C2H2的反应,提高了C5H5的分解速率,部分抵消了NH3对C2H2生成的化学抑制作用。结果表明,相对于C2H4/21% OI火焰,在C2H4/27% OI火焰中,NH3对C2H2转化为A1(苯)的抑制作用减弱,导致烟尘成核速率和冷凝速率降低较小。相比之下,在火焰翼区,27% OI条件下,NH3的加入使H+ O2OH+O和O + H2O=2OH的正向速率有了更大幅度的提高,从而提高了OH自由基的氧化速率,放大了NH3对火焰翼区烟灰形成的抑制作用。
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引用次数: 0
Pilot-scale TiO2 nanoparticle synthesis by TiCl4 oxidation in an enclosed flame aerosol reactor 封闭火焰气溶胶反应器中二氧化钛氧化合成纳米TiO2的中试研究
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-01-31 DOI: 10.1016/j.combustflame.2026.114844
Song He, Fei Xie, Haibo Zhao
Vapor-fed flame aerosol synthesis is a powerful and versatile technique for the large-scale production of nanomaterials. However, further improvements are still in great demand for enhancing rapidly mixed combustion of non-premixed fuel and oxidizer, as well as improving energy utilization of the synthesis process. Rapidly mixed tubular flame burners are considered in this paper as a promising alternative, combining non-premixed safety combustion with strong turbulent mixing, robust flame stability, and high thermal efficiency. In this paper, the large-scale production of TiO2 nanoparticles in rapidly mixed tubular flame burners is investigated experimentally and numerically. A pilot-scale system is employed to sevaluate the effects of equivalent production rate, tube length and air flow rate on the size, morphology and crystallite phase composition (rutile, anatase, and amorphous fractions) of the TiO2 product. Within the operational window for synthesis of tailor-made TiO2 nanoparticles, the primary particle diameter is able to be tuned from 12.3 nm to 46.9 nm, and the rutile phase content from 8.2 wt.% to 42.9 wt.%, with the remaining fraction comprising anatase and amorphous phases. This broad tunability of particle size, morphology, and crystallinity highlights the strong potential of swirl-stabilized, rapidly mixed tubular flames for scalable flame aerosol synthesis. In addition, a fully coupled LES-bivariate sectional model (LES-BiSe) is used to simulate the spatiotemporally resolved formation and growth of TiO2 nanoparticles in the turbulent flames. The turbulent flame, precursor chemistry, and particle evolution under varying synthesis conditions are comprehensively discussed to reveal the dominant mechanisms governing the formation of targeted nanoparticle properties.
气相火焰气溶胶合成是一种强大而通用的纳米材料大规模生产技术。然而,在提高非预混燃料与氧化剂的快速混合燃烧以及提高合成过程的能量利用率方面,仍有很大的改进空间。本文认为快速混合管式火焰燃烧器是一种很有前途的替代方法,它将非预混安全燃烧与强湍流混合、火焰稳定性强和热效率高相结合。本文对快速混合管状火焰燃烧器中TiO2纳米颗粒的大规模生产进行了实验和数值研究。采用中试系统评价了等效生产速率、管道长度和空气流量对TiO2产物尺寸、形貌和晶相组成(金红石、锐钛矿和无定形组分)的影响。在合成TiO2纳米颗粒的操作窗口内,主要颗粒直径可从12.3 nm调整到46.9 nm,金红石相含量可从8.2 wt.%调整到42.9% wt.%,剩余部分为锐钛矿和非晶相。颗粒大小,形态和结晶度的广泛可调性突出了旋涡稳定的强大潜力,快速混合管状火焰用于可扩展的火焰气溶胶合成。此外,采用全耦合LES-bivariate截面模型(LES-BiSe)模拟了TiO2纳米粒子在湍流火焰中时空分辨的形成和生长过程。全面讨论了不同合成条件下的湍流火焰、前驱体化学和颗粒演化,以揭示控制目标纳米颗粒性质形成的主要机制。
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引用次数: 0
Flame spread over charring and non-charring materials in microgravity on ISS/Kibo 在国际空间站/基博空间站的微重力环境中,火焰在炭化和非炭化材料上蔓延
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-01-21 DOI: 10.1016/j.combustflame.2026.114803
Shuhei Takahashi , Yoshinari Kobayashi , Masao Kikuchi , Osamu Fujita
<div><div>As part of the FLARE project, long-duration microgravity experiments were conducted on two additional materials—non-charring PMMA and charring NOMEX HT90-40—using the Solid Combustion Experimental Module (SCEM) onboard the ISS/Kibo module. Flammability maps were obtained under opposed-flow velocities, including quiescent conditions, extending previous studies performed with filter paper. For PMMA, both the limiting oxygen concentration (LOC) and the minimum LOC (MLOC) agreed well with predictions from a simplified two-dimensional scaling model, confirming its applicability to thermally thin, non-charring materials. In contrast, NOMEX exhibited robust three-dimensional spherical flames once the two-dimensional thermal balance broke down, even at moderate flow velocities. Under these conditions, the flame radius <em>R<sub>f</sub></em> decreased with decreasing opposed-flow velocity, and extinction occurred when <em>R<sub>f</sub></em> reached a critical value. To quantify this behavior, the preheat-zone length <em>L<sub>g</sub></em> of three-dimensional flames was modeled as a function of <em>R<sub>f</sub></em> and the Reynolds number <em>Re</em>, and incorporated into the thermal balance to derive a limiting oxygen concentration for three-dimensional flames. The resulting expression reproduced the observed relationships among <em>R<sub>f</sub>, V<sub>g</sub></em>, and <em>L<sub>g</sub></em>, and correctly predicted the extinction behavior. Applying the same formulation to filter paper and PMMA further demonstrated that the critical flame radius provides a unified criterion for the transition and extinction of three-dimensional flames across different material classes. These findings demonstrate that both the two-dimensional and three-dimensional flammability limits of charring and non-charring materials can be predicted within a unified experimental–modeling framework, and they provide essential guidance for advancing microgravity fire-safety modeling.</div><div>Novelty and significance statement: The novelty of this work lies in establishing a unified, physics-based framework for predicting flame-spread limits of both charring and non-charring thermally thin materials in microgravity. First, long-duration ISS experiments demonstrated that the limiting oxygen concentration (LOC) and minimum LOC of PMMA are accurately captured by a simplified two-dimensional model, confirming that extinction is governed by the breakdown of two-dimensional thermal balance. A second and central contribution is the quantitative characterization of three-dimensional spherical flames observed in NOMEX beyond the two-dimensional limit. By modeling the preheat-zone length <em>L<sub>g</sub></em> as a function of flame radius <em>R<sub>f</sub></em> and Reynolds number <em>Re</em> and incorporating this into the thermal balance, an explicit LOC criterion for three-dimensional flames was derived. Applying the same formulation to filter paper and PMMA showed that the
作为FLARE项目的一部分,使用ISS/Kibo模块上的固体燃烧实验模块(SCEM)对另外两种材料(非碳化PMMA和碳化NOMEX ht90 -40)进行了长时间的微重力实验。在反流速下获得了可燃性图,包括静止条件,扩展了之前使用滤纸进行的研究。对于PMMA,极限氧浓度(LOC)和最小氧浓度(MLOC)与简化二维标度模型的预测结果吻合良好,证实了其对热薄、非炭化材料的适用性。相反,一旦二维热平衡被打破,NOMEX即使在中等流速下也表现出强大的三维球形火焰。在此条件下,火焰半径Rf随对流速度的减小而减小,当Rf达到临界值时发生熄灭。为了量化这种行为,三维火焰的预热区长度Lg被建模为Rf和雷诺数Re的函数,并将其纳入热平衡以得出三维火焰的极限氧浓度。所得到的表达式再现了观察到的Rf、Vg和Lg之间的关系,并正确地预测了消光行为。将相同的公式应用于滤纸和PMMA进一步证明,临界火焰半径为不同材料类别的三维火焰的过渡和熄灭提供了统一的标准。这些发现表明,在统一的实验建模框架内,可以预测炭化和非炭化材料的二维和三维可燃性极限,并为推进微重力火灾安全建模提供了重要的指导。新颖性和意义声明:这项工作的新颖性在于建立了一个统一的、基于物理的框架,用于预测微重力下炭化和非炭化热薄材料的火焰蔓延极限。首先,长时间的ISS实验表明,PMMA的极限氧浓度(LOC)和最小LOC可以通过简化的二维模型准确捕获,证实了二维热平衡的破坏控制了消光。第二个也是最重要的贡献是在NOMEX中观察到的三维球形火焰的定量表征,超出了二维极限。通过将预热区长度Lg建模为火焰半径Rf和雷诺数Re的函数,并将其纳入热平衡,导出了三维火焰的显式LOC准则。将相同的公式应用于滤纸和PMMA表明,临界火焰半径提供了跨材料一致的熄灭阈值,为预测微重力下火焰蔓延极限提供了统一的实验建模基础。
{"title":"Flame spread over charring and non-charring materials in microgravity on ISS/Kibo","authors":"Shuhei Takahashi ,&nbsp;Yoshinari Kobayashi ,&nbsp;Masao Kikuchi ,&nbsp;Osamu Fujita","doi":"10.1016/j.combustflame.2026.114803","DOIUrl":"10.1016/j.combustflame.2026.114803","url":null,"abstract":"&lt;div&gt;&lt;div&gt;As part of the FLARE project, long-duration microgravity experiments were conducted on two additional materials—non-charring PMMA and charring NOMEX HT90-40—using the Solid Combustion Experimental Module (SCEM) onboard the ISS/Kibo module. Flammability maps were obtained under opposed-flow velocities, including quiescent conditions, extending previous studies performed with filter paper. For PMMA, both the limiting oxygen concentration (LOC) and the minimum LOC (MLOC) agreed well with predictions from a simplified two-dimensional scaling model, confirming its applicability to thermally thin, non-charring materials. In contrast, NOMEX exhibited robust three-dimensional spherical flames once the two-dimensional thermal balance broke down, even at moderate flow velocities. Under these conditions, the flame radius &lt;em&gt;R&lt;sub&gt;f&lt;/sub&gt;&lt;/em&gt; decreased with decreasing opposed-flow velocity, and extinction occurred when &lt;em&gt;R&lt;sub&gt;f&lt;/sub&gt;&lt;/em&gt; reached a critical value. To quantify this behavior, the preheat-zone length &lt;em&gt;L&lt;sub&gt;g&lt;/sub&gt;&lt;/em&gt; of three-dimensional flames was modeled as a function of &lt;em&gt;R&lt;sub&gt;f&lt;/sub&gt;&lt;/em&gt; and the Reynolds number &lt;em&gt;Re&lt;/em&gt;, and incorporated into the thermal balance to derive a limiting oxygen concentration for three-dimensional flames. The resulting expression reproduced the observed relationships among &lt;em&gt;R&lt;sub&gt;f&lt;/sub&gt;, V&lt;sub&gt;g&lt;/sub&gt;&lt;/em&gt;, and &lt;em&gt;L&lt;sub&gt;g&lt;/sub&gt;&lt;/em&gt;, and correctly predicted the extinction behavior. Applying the same formulation to filter paper and PMMA further demonstrated that the critical flame radius provides a unified criterion for the transition and extinction of three-dimensional flames across different material classes. These findings demonstrate that both the two-dimensional and three-dimensional flammability limits of charring and non-charring materials can be predicted within a unified experimental–modeling framework, and they provide essential guidance for advancing microgravity fire-safety modeling.&lt;/div&gt;&lt;div&gt;Novelty and significance statement: The novelty of this work lies in establishing a unified, physics-based framework for predicting flame-spread limits of both charring and non-charring thermally thin materials in microgravity. First, long-duration ISS experiments demonstrated that the limiting oxygen concentration (LOC) and minimum LOC of PMMA are accurately captured by a simplified two-dimensional model, confirming that extinction is governed by the breakdown of two-dimensional thermal balance. A second and central contribution is the quantitative characterization of three-dimensional spherical flames observed in NOMEX beyond the two-dimensional limit. By modeling the preheat-zone length &lt;em&gt;L&lt;sub&gt;g&lt;/sub&gt;&lt;/em&gt; as a function of flame radius &lt;em&gt;R&lt;sub&gt;f&lt;/sub&gt;&lt;/em&gt; and Reynolds number &lt;em&gt;Re&lt;/em&gt; and incorporating this into the thermal balance, an explicit LOC criterion for three-dimensional flames was derived. Applying the same formulation to filter paper and PMMA showed that the ","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"286 ","pages":"Article 114803"},"PeriodicalIF":6.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036403","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
Investigation of flame spread over a thin wire under simulated lunar and terrestrial gravity using a centrifuge during parabolic flight 在模拟月球和地球重力条件下,用离心机研究抛物线飞行过程中火焰在细导线上的传播
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-02-05 DOI: 10.1016/j.combustflame.2026.114800
Yusuke Konno , Kenshin Hiraga , Nozomu Hashimoto , Masao Kikuchi , Osamu Fujita
This study investigates the flame spread behavior of thin wires under simulated lunar (0.166 G) and terrestrial (1 G) gravity conditions using a centrifuge aboard a parabolic flight platform. Experiments were conducted under both uniform gravity and artificial gravity generated by centrifugal acceleration. The effects of gravity on flame spread were examined through flame shape observation, pressure measurement, flow visualization, motion analysis of induced convection, and flammability limit evaluation. Results demonstrated that the flammable range of the specimens expands under artificial gravity compared to uniform gravity. Flow visualization revealed the formation of a swirling convective flow around the axis of rotation, driven by the combined effects of centrifugal and Coriolis forces. This recirculating flow increased chamber gas temperature by reducing the cooling effects of internal structures, resulting in a 4–6 kPa higher pressure rise during flame spread. Motion analysis indicated that convection under artificial gravity exhibits quasi-steady rotational behavior, which suppresses overall convective strength. These findings suggest that simply matching the centrifugal force at the specimen location is insufficient for quantitatively reproducing extinction behavior observed under uniform gravity. To achieve comparable flammability limits, a centrifugal force exceeding 1.5 times the equivalent gravitational acceleration is required under the present setup. The dynamics of swirling recirculating flow play a critical role in determining flame behavior in artificial gravity environments.
利用抛物线飞行平台上的离心机,研究了模拟月球(0.166 G)和地球(1g)重力条件下细导线的火焰传播行为。实验分别在均匀重力和离心加速度产生的人工重力下进行。通过火焰形态观察、压力测量、流动可视化、诱导对流运动分析和可燃性极限评价等方法研究了重力对火焰蔓延的影响。结果表明,在人工重力作用下,试样的可燃范围比均匀重力作用下扩大。流动可视化显示,在离心力和科里奥利力的共同作用下,围绕旋转轴形成了旋涡对流流。这种再循环流动通过减少内部结构的冷却作用来提高室气温度,导致火焰蔓延时压力升高4-6千帕。运动分析表明,人工重力作用下的对流表现出准稳定的旋转行为,抑制了整体对流强度。这些发现表明,仅仅匹配试样位置的离心力不足以定量再现均匀重力下观察到的消光行为。为了达到类似的可燃性极限,在目前的设置下,离心力需要超过等效重力加速度的1.5倍。在人工重力环境下,旋流再循环动力学是决定火焰行为的关键因素。
{"title":"Investigation of flame spread over a thin wire under simulated lunar and terrestrial gravity using a centrifuge during parabolic flight","authors":"Yusuke Konno ,&nbsp;Kenshin Hiraga ,&nbsp;Nozomu Hashimoto ,&nbsp;Masao Kikuchi ,&nbsp;Osamu Fujita","doi":"10.1016/j.combustflame.2026.114800","DOIUrl":"10.1016/j.combustflame.2026.114800","url":null,"abstract":"<div><div>This study investigates the flame spread behavior of thin wires under simulated lunar (0.166 G) and terrestrial (1 G) gravity conditions using a centrifuge aboard a parabolic flight platform. Experiments were conducted under both uniform gravity and artificial gravity generated by centrifugal acceleration. The effects of gravity on flame spread were examined through flame shape observation, pressure measurement, flow visualization, motion analysis of induced convection, and flammability limit evaluation. Results demonstrated that the flammable range of the specimens expands under artificial gravity compared to uniform gravity. Flow visualization revealed the formation of a swirling convective flow around the axis of rotation, driven by the combined effects of centrifugal and Coriolis forces. This recirculating flow increased chamber gas temperature by reducing the cooling effects of internal structures, resulting in a 4–6 kPa higher pressure rise during flame spread. Motion analysis indicated that convection under artificial gravity exhibits quasi-steady rotational behavior, which suppresses overall convective strength. These findings suggest that simply matching the centrifugal force at the specimen location is insufficient for quantitatively reproducing extinction behavior observed under uniform gravity. To achieve comparable flammability limits, a centrifugal force exceeding 1.5 times the equivalent gravitational acceleration is required under the present setup. The dynamics of swirling recirculating flow play a critical role in determining flame behavior in artificial gravity environments.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"286 ","pages":"Article 114800"},"PeriodicalIF":6.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184675","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
Investigation on the effect of nozzle angle on the stability of methane-hydrogen/oxygen inverse diffusion lifted flame 喷嘴角度对甲烷-氢/氧逆扩散提升火焰稳定性影响的研究
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1016/j.combustflame.2026.114794
Xudong Song , Yuanyuan Jing , Runmin Wu , Linmin Zhang , Yan Gong , Zhengdong Gu , Juntao Wei , Manoj Kumar Jena , Yonghui Bai , Guangsuo Yu
The study designed and constructed an experimental platform with different nozzle angles and conducted systematic investigations by combining high-resolution UV imaging and high-speed photography. Experiments were performed by adjusting the equivalence ratio and hydrogen addition ratio to obtain key parameters such as flame lift-off height, OH* peak intensity, and core reaction zone area under different nozzle angles. The results indicate that at smaller nozzle angles (e.g., 45°), the flame base’s shear and turbulence are enhanced, which promotes complete mixing of fuel and oxygen, and exhibits higher lift-off height and more stable combustion. In contrast, larger angles (e.g., 75°, 90°) result in asymmetric flame structures, with an expanded core reaction zone but reduced lift-off height and flame stability. Furthermore, a dimensionless prediction model for lift-off height incorporating the average velocity ratio (RV) was proposed, demonstrating good fitting performance with R² > 0.85 for flame behavior across different nozzle angles. This study provides key contributions to nozzle design optimization and enhanced flame stability in low-carbon fuel combustion.
本研究设计并搭建了不同喷嘴角度的实验平台,并结合高分辨率紫外成像和高速摄影进行了系统研究。通过调整当量比和加氢比进行实验,得到不同喷嘴角度下火焰升离高度、OH*峰强度、核心反应区面积等关键参数。结果表明,当喷嘴角较小(45°)时,火焰底部的剪切和湍流增强,促进了燃料和氧气的完全混合,并表现出更高的起飞高度和更稳定的燃烧。相反,较大的角度(如75°、90°)会导致火焰结构不对称,核心反应区扩大,但上升高度和火焰稳定性降低。在此基础上,建立了包含平均速度比(RV)的无量纲起飞高度预测模型,对不同喷嘴角度下火焰行为的拟合系数为R²>; 0.85,拟合效果良好。该研究为优化喷嘴设计和提高低碳燃料燃烧的火焰稳定性提供了关键贡献。
{"title":"Investigation on the effect of nozzle angle on the stability of methane-hydrogen/oxygen inverse diffusion lifted flame","authors":"Xudong Song ,&nbsp;Yuanyuan Jing ,&nbsp;Runmin Wu ,&nbsp;Linmin Zhang ,&nbsp;Yan Gong ,&nbsp;Zhengdong Gu ,&nbsp;Juntao Wei ,&nbsp;Manoj Kumar Jena ,&nbsp;Yonghui Bai ,&nbsp;Guangsuo Yu","doi":"10.1016/j.combustflame.2026.114794","DOIUrl":"10.1016/j.combustflame.2026.114794","url":null,"abstract":"<div><div>The study designed and constructed an experimental platform with different nozzle angles and conducted systematic investigations by combining high-resolution UV imaging and high-speed photography. Experiments were performed by adjusting the equivalence ratio and hydrogen addition ratio to obtain key parameters such as flame lift-off height, OH* peak intensity, and core reaction zone area under different nozzle angles. The results indicate that at smaller nozzle angles (e.g., 45°), the flame base’s shear and turbulence are enhanced, which promotes complete mixing of fuel and oxygen, and exhibits higher lift-off height and more stable combustion. In contrast, larger angles (e.g., 75°, 90°) result in asymmetric flame structures, with an expanded core reaction zone but reduced lift-off height and flame stability. Furthermore, a dimensionless prediction model for lift-off height incorporating the average velocity ratio (R<sub>V</sub>) was proposed, demonstrating good fitting performance with R² &gt; 0.85 for flame behavior across different nozzle angles. This study provides key contributions to nozzle design optimization and enhanced flame stability in low-carbon fuel combustion.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"286 ","pages":"Article 114794"},"PeriodicalIF":6.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075094","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
Cumene pyrolysis: a combined experimental and Ab initio modeling approach 异丙烯热解:结合实验和从头算建模方法
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-01-28 DOI: 10.1016/j.combustflame.2026.114840
Boris Roux , Yves Simon , Sandra Poeuf , Marc Bouchez , Maxime Lechevallier , Pierre-Alexandre Glaude , Baptiste Sirjean , René Fournet
An experimental study of the pyrolysis of cumene was performed at atmospheric pressure, in a jet-stirred reactor (JSR) with 2% fuel diluted in helium, a residence time of 1 s, and for temperatures ranging from 863 to 1023 K. Fifty-four species were identified from light compounds to C20, by gas chromatography coupled with mass spectrometry (GC–MS) and quantified by GC-FID (flame ionization detector) and GC-PDHID (pulsed discharged helium ionization detector). Among these products, several aromatic species (C₉+) were detected for the first time. In addition, a comprehensive kinetic model, including a growth sub-mechanism to bicycle compounds with sizes up to C14, has been developed, based on electronic structure calculations, performed at the QCISD(T)/CBS//B2PLYP-D3/6–311+G(d,p) level of theory. Calculations were used to derive kinetic parameters and thermodynamic data. Comparisons between experiments and simulations showed good agreement for thirty-six species, including the most important products and a marked improvement from previous modeling studies reported in the literature. The allylic H-atom and tertiary carbon atom allows cumene to readily decompose to form styrene, benzene and α-methylstyrene, the main primary aromatic compounds. These species are less reactive than cumene, and our study clearly shows the importance of addition reactions on their side chain or aromatic ring, leading to the formation of bicyclic structures that are key intermediates in the formation of heavier PAHs. In particular, our mechanism models the formation of mono- and bi-aromatic products that had not previously been reported during cumene pyrolysis, such as trimethylbenzene, butenylbenzene, an important precursor of 3-methylindene, as well as diphenylethylene and diphenylstyrene, which are PAH precursors. In addition, a detailed investigation of the potential energy surfaces has clarified the elementary steps involved in the formation pathways of all modeled species, including various isomers, such as methylnaphthalene and methylindene. In particular, the involvement of sigmatropic rearrangements accounts for the formation of 2-methylindene and 2-methylnaphthalene.
在常压条件下,在喷射搅拌反应器(JSR)中,以2%的燃料稀释氦气,停留时间为1 s,温度范围为863 ~ 1023 K,对异丙苯的热解进行了实验研究。通过气相色谱-质谱联用(GC-MS)鉴定了从轻化合物到C20的54种化合物,并通过气相色谱- fid(火焰电离检测器)和气相色谱- pdhid(脉冲放电氦电离检测器)进行了定量。在这些产物中,有几个芳香物质(C₉+)为首次检出。此外,在QCISD(T)/CBS// B2PLYP-D3/6-311 +G(d,p)理论水平上,建立了基于电子结构计算的综合动力学模型,包括C14级化合物的生长子机制。通过计算得到动力学参数和热力学数据。实验和模拟之间的比较表明,36个物种的结果非常一致,包括最重要的产品,与文献中报道的先前建模研究相比有了显著的改进。烯丙基h原子和叔碳原子使异丙烯容易分解生成苯乙烯、苯和α-甲基苯乙烯这三种主要的伯烃化合物。这些物种的反应性比异丙苯低,我们的研究清楚地表明,在它们的侧链或芳香环上加成反应的重要性,导致双环结构的形成,而双环结构是形成较重的多环芳烃的关键中间体。特别是,我们的机制模拟了在异丙苯热解过程中尚未报道的单芳香族和双芳香族产物的形成,如三甲苯、丁烯苯(3-亚甲基的重要前体)以及二苯乙烯和二苯苯乙烯(多环芳烃的前体)。此外,对势能表面的详细研究已经阐明了所有模型物种形成途径的基本步骤,包括各种异构体,如甲基萘和亚甲基乙烯。特别是,符号位重排的参与解释了2-亚甲基和2-甲基萘的形成。
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引用次数: 0
Differences between the effects of NH3 cracking and H2 addition on the flame propagation of NH3/DME/Air mixtures: An experimental and kinetic study NH3裂解与H2加入对NH3/二甲醚/空气混合物火焰传播影响的差异:实验与动力学研究
IF 6.2 2区 工程技术 Q2 ENERGY & FUELS Pub Date : 2026-04-01 Epub Date: 2026-02-09 DOI: 10.1016/j.combustflame.2026.114858
Huizhen Li , Huahua Xiao
Co-firing with other highly active fuels and partially dissociated ammonia (NH3) are the two attractive ways to enhance the combustion properties of NH3. In view of the ammonia/dimethyl ether/hydrogen (NH3/DME/H2) mixed combustion, it is necessary to explore the influence of different H2 sources in blends on combustion characteristics. This work conducted experiments and simulations to study the differences in flame propagation between NH3/DME/Air mixtures with partially dissociated NH3 and those with H2 addition. The flame morphology and laminar burning velocity (SL) of 80%NH3/20%DME/Air mixtures with various H2 additions (XH2 = 0-0.9) and NH3 cracking ratios (γ = 0-0.9) were measured at equivalence ratios of ϕ = 0.7-1.7 and normal temperature/pressure (Tu = 298 K, Pu = 0.1 MPa) using the spherical constant-volume combustion approach. By comparing the change of instability evaluation parameters with increasing H2 content, it can be inferred that the more wrinkles caused by the increase of H2 concentration are mainly due to the enhancement of hydrodynamic instability caused by the decreasing flame thickness, and the mixtures with H2 addition are more prone to flame instability than those with partially dissociated NH3. The results of the measured and predicted SL show that the partially dissociated NH3 in NH3/DME/Air mixtures can promote combustion to a higher extent than adding H2 directly due to the more H2 produced as γ = XH2, and the degree is more serious with the increase of H2 content. The results of decoupling thermal effect and chemical effect show that SL is mainly dominated by the chemical effect. Compared to the mixtures with H2 addition, the mixtures with partially dissociated NH3 have a stronger promoting effect on chemical effect, while a weaker effect on thermal effect. In addition, the combustion processes of these two kinds of mixtures are similar through sensitivity and reaction pathways analysis.
与其他高活性燃料共烧和部分解离氨(NH3)是提高NH3燃烧性能的两种有吸引力的方法。针对氨/二甲醚/氢(NH3/二甲醚/H2)混合燃烧,有必要探讨混合物中不同H2源对燃烧特性的影响。本文通过实验和模拟研究了部分解离NH3与添加H2的NH3/二甲醚/空气混合物在火焰传播中的差异。在φ = 0.7 ~ 1.7的等效比和常温/常压(Tu = 298 K, Pu = 0.1 MPa)条件下,采用球形等体积燃烧法测量了不同H2添加量(XH2 = 0 ~ 0.9)和NH3裂解比(γ = 0 ~ 0.9)的80%NH3/20%二甲醚/空气混合物的火焰形态和层状燃烧速度(SL)。通过比较不稳定性评价参数随H2含量增加的变化,可以推断H2浓度增加引起的褶皱增多主要是由于火焰厚度减小引起的流体动力不稳定性增强,添加H2的混合物比部分解离NH3的混合物更容易发生火焰不稳定性。结果表明,NH3/二甲醚/空气混合物中部分解离的NH3比直接加入H2对燃烧的促进作用更大,因为其以γ = XH2的形式生成的H2更多,且随着H2含量的增加,促进作用更强。热效应和化学效应的解耦结果表明,热效应主要以化学效应为主。与加入H2的混合物相比,加入部分解离NH3的混合物对化学效应的促进作用更强,而对热效应的促进作用较弱。此外,通过灵敏度和反应路径分析,两种混合物的燃烧过程相似。
{"title":"Differences between the effects of NH3 cracking and H2 addition on the flame propagation of NH3/DME/Air mixtures: An experimental and kinetic study","authors":"Huizhen Li ,&nbsp;Huahua Xiao","doi":"10.1016/j.combustflame.2026.114858","DOIUrl":"10.1016/j.combustflame.2026.114858","url":null,"abstract":"<div><div>Co-firing with other highly active fuels and partially dissociated ammonia (NH<sub>3</sub>) are the two attractive ways to enhance the combustion properties of NH<sub>3</sub>. In view of the ammonia/dimethyl ether/hydrogen (NH<sub>3</sub>/DME/H<sub>2</sub>) mixed combustion, it is necessary to explore the influence of different H<sub>2</sub> sources in blends on combustion characteristics. This work conducted experiments and simulations to study the differences in flame propagation between NH<sub>3</sub>/DME/Air mixtures with partially dissociated NH<sub>3</sub> and those with H<sub>2</sub> addition. The flame morphology and laminar burning velocity (S<sub>L</sub>) of 80%NH<sub>3</sub>/20%DME/Air mixtures with various H<sub>2</sub> additions (X<sub>H2</sub> = 0-0.9) and NH<sub>3</sub> cracking ratios (γ = 0-0.9) were measured at equivalence ratios of ϕ = 0.7-1.7 and normal temperature/pressure (T<sub>u</sub> = 298 K, P<sub>u</sub> = 0.1 MPa) using the spherical constant-volume combustion approach. By comparing the change of instability evaluation parameters with increasing H<sub>2</sub> content, it can be inferred that the more wrinkles caused by the increase of H<sub>2</sub> concentration are mainly due to the enhancement of hydrodynamic instability caused by the decreasing flame thickness, and the mixtures with H<sub>2</sub> addition are more prone to flame instability than those with partially dissociated NH<sub>3</sub>. The results of the measured and predicted S<sub>L</sub> show that the partially dissociated NH<sub>3</sub> in NH<sub>3</sub>/DME/Air mixtures can promote combustion to a higher extent than adding H<sub>2</sub> directly due to the more H<sub>2</sub> produced as γ = X<sub>H2</sub>, and the degree is more serious with the increase of H<sub>2</sub> content. The results of decoupling thermal effect and chemical effect show that S<sub>L</sub> is mainly dominated by the chemical effect. Compared to the mixtures with H<sub>2</sub> addition, the mixtures with partially dissociated NH<sub>3</sub> have a stronger promoting effect on chemical effect, while a weaker effect on thermal effect. In addition, the combustion processes of these two kinds of mixtures are similar through sensitivity and reaction pathways analysis.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"286 ","pages":"Article 114858"},"PeriodicalIF":6.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185201","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}
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