Combustion and Flame最新文献

{"title":"Experimental investigation of the impact of organic contents and fuel (kerosene and SAF) on soot oxidation","authors":"Guillaume Lefevre ,&nbsp;Gilles Godard ,&nbsp;Mijail Littin ,&nbsp;Marek Mazur ,&nbsp;Stéphane Richard ,&nbsp;Nicola Detomaso ,&nbsp;Jérôme Yon","doi":"10.1016/j.combustflame.2025.114503","DOIUrl":"10.1016/j.combustflame.2025.114503","url":null,"abstract":"<div><div>Soot oxidation is a critical process which directly impacts particulate emissions, yet remains insufficiently understood due to the complex interactions between surface growth and oxidation mechanisms. The present study isolates the oxidation from competing processes by using a two-stage burner configuration. By combining optical diagnostics, based on Phase Doppler Anemometry (PDA), Multiple Wavelength Thermal Emission (MTWE) and Multi-Angle Static Light Scattering (MASLS), the local flame temperature, velocity, soot volume fraction and particle size of soot experiencing oxidation are assessed. The impact of soot composition on oxidation efficiencies of particles generated from propane with different amount of organics, kerosene (Jet A-1) and Sustainable Aviation Fuel (SAF) is then investigated. The results reveal that, even under the same environmental conditions, significant differences in oxidation behavior across fuel types are observed. Surprisingly, in certain cases, mass reduction aligns with more effective agglomeration processes. This work, which considers the fractal nature of the soot aggregates, provides new expressions of oxidation rates for aeronautics fuels of interest thus giving precious inputs for numerical models allowing to understand aircraft emissions and to improve control strategies.</div><div><strong>Novelty and Significance Statement</strong></div><div>This study enhances the understanding of soot oxidation mechanisms by isolating oxidation from surface growth using a two-stage burner setup. Through various optical diagnostics, we assess the temporal evolution of soot temperature, volume fraction, and size, providing insights to improve numerical models predicting aeronautical emissions.</div><div>Examining the effects of soot organic composition and comparing fuels like Jet A-1 and Sustainable Aviation Fuel (SAF), we note significant differences in oxidation behaviors. This research aids in developing effective control strategies and supports the shift to cleaner fuels, advancing sustainable aviation.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114503"},"PeriodicalIF":6.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156017","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}

{"title":"Effects of intense strain on flame structure and NOx generation in turbulent counterflow lean-premixed hydrogen flames","authors":"Mohamad Fathi,&nbsp;Stefan Hickel,&nbsp;Nguyen Anh Khoa Doan,&nbsp;Ivan Langella","doi":"10.1016/j.combustflame.2025.114459","DOIUrl":"10.1016/j.combustflame.2025.114459","url":null,"abstract":"<div><div>Direct numerical simulations (DNS) are conducted for reactants-to-products counterflow configurations at turbulent conditions to understand how strain affects the structure and NOx emissions of lean premixed hydrogen flames. Two nominal equivalence ratio conditions, 0.5 and 0.7, are investigated. Under unstretched conditions, the Markstein length is negative for the former and slightly positive for the latter, indicating distinct responses of heat release rate and flame consumption speed to strain in each case. For each equivalence ratio condition, three levels of applied strain rate are considered, resulting in a total of six DNS. Results indicate that overall NOx emissions decrease with increasing strain at turbulent conditions, consistent with recent results for laminar conditions presented in Porcarelli et al. (2024). However, the relative decrease of NOx with strain is faster under turbulent conditions because turbulent mixing limits the occurrence of super-adiabatic temperatures. Moreover, the decrease of NOx is strongly correlated only to the mean applied tangential strain rate, while local fluctuations of strain due to vortices exhibit more stochastic behaviour. The detailed analysis presented in this article indicates that the applied strain can be used to substantially decrease NOx emissions in premixed hydrogen flames under practical conditions.</div><div><strong>Novelty and Significance statement:</strong></div><div>This work examines for the first time in detail the coupled effects of strain and turbulence in hydrogen flames, for various conditions spanning different signs of the Markstein length and increasing applied strain levels. In particular, it clarifies the different roles of applied strain, turbulence-driven strain, and curvature on both flame structure and NOx generation. Results further show for the first time that both in-flame and post-flame NOx can be suppressed at high strain levels under turbulent conditions. This result is of paramount importance as it implies that NOx can be suppressed at combustor-relevant conditions by straining the flame.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114459"},"PeriodicalIF":6.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156016","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}

{"title":"Experimental and kinetic analysis of laminar flame speed in hydrogen-enriched highly branched iso-alkanes: A comparison of iso-octane and iso-dodecane","authors":"Congjie Hong ,&nbsp;Jiabiao Zou ,&nbsp;Yada Leo ,&nbsp;Janardhanraj Subburaj ,&nbsp;Ayman M. Elbaz ,&nbsp;William L. Roberts ,&nbsp;Zuohua Huang ,&nbsp;Yingjia Zhang ,&nbsp;Aamir Farooq","doi":"10.1016/j.combustflame.2025.114506","DOIUrl":"10.1016/j.combustflame.2025.114506","url":null,"abstract":"<div><div>Highly branched alkanes, critical components of sustainable aviation fuels (SAFs), significantly influence the efficiency and emissions of aircraft engines. With the increasing global demand for low-carbon aviation fuels, a deeper understanding of the combustion kinetics of highly branched alkanes is essential for optimizing fuel design and reducing carbon emissions. In this study, the laminar flame speeds of <em>iso</em>-octane (2,2,4-trimethyl pentane), <em>iso</em>-dodecane (2,2,4,6,6-pentamethylheptane; PMH) and their blends with hydrogen were investigated over equivalence ratios ranging 0.7 to 1.4, pressures from 0.5 to 1.0 bar, and temperatures of 353 and 395 K. Results indicate that <em>iso</em>-octane exhibits consistently higher laminar flame speeds than PMH across all equivalence ratios, with a more pronounced difference under lean conditions. Reaction pathway analysis reveals that PMH generates a higher yield of dienes, which consume a substantial amount of H radicals in further reactions, resulting in chain inhibition and a reduction in overall flame propagation. In contrast, <em>iso</em>-octane predominantly produces <em>tert</em>‑butyl and <em>iso</em>-propyl radicals, which further decompose into H and <em>iso</em>-butene/propene, thereby enhancing flame propagation. Hydrogen blending enhances flame speeds for both fuels, with a more pronounced effect on <em>iso</em>-octane. This is mainly due to the increased concentrations of key radicals (H, O, and OH), which accelerate chain reactions. This study presents the first experimental dataset of PMH laminar flame speed, addressing a critical gap for validating chemical kinetic models and enhancing combustion simulations. Additionally, the findings provide valuable insights into the combustion behavior of highly branched alkanes in hydrogen-enriched environments, supporting the development of low-carbon, high-efficiency clean fuels.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114506"},"PeriodicalIF":6.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156013","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}

{"title":"Large eddy simulation of turbulent partially premixed dimethyl ether jet flame by the extended direct moment closure model coupled with acceleration algorithms","authors":"Kun Luo ,&nbsp;Wei Chen ,&nbsp;Runzhi Liu ,&nbsp;Yicun Wang ,&nbsp;Tai Jin ,&nbsp;Jianren Fan","doi":"10.1016/j.combustflame.2025.114443","DOIUrl":"10.1016/j.combustflame.2025.114443","url":null,"abstract":"<div><div>Developing accurate and efficient turbulent combustion models for partially premixed flames remains a key challenge due to the coexistence of premixed and non-premixed flames. In the present study, the direct moment closure (DMC) model, which is methodologically applicable to all combustion regimes, has been extended to multi-reactant reactions in complex chemistry, along with the incorporation of various acceleration algorithms to reduce computational cost. A TNF Workshop benchmark flame, i.e., the piloted partially premixed DME jet flame is simulated by the extended model, and the predicted results are compared with the experimental data and those of the typical conditional moment closure (CMC) model and the transported probability density function (TPDF) model. It is found that the extended DMC model has the capability of accurately predicting the partially premixed DME jet flame and better performance than the CMC and TPDF models. Among the acceleration algorithms, the tabulated dynamic adaptive chemistry method achieves the best performance, with all RMS errors below 2.2 % and an acceleration ratio of 2.22. These results demonstrate that the DMC model coupled with the TDAC acceleration algorithm is promising for turbulent combustion, offering both high accuracy and computational efficiency.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114443"},"PeriodicalIF":6.2,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156091","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}

{"title":"Unraveling cool-flame chemistry in tetrahydropyran oxidation: SVUV-PEPICO spectroscopy and computational insights into oxygenated heterocycle-dependent reactivity","authors":"Jiabiao Zou ,&nbsp;Caroline Smith Lewin ,&nbsp;Olivier Herbinet ,&nbsp;Philippe Arnoux ,&nbsp;Gustavo A. Garcia ,&nbsp;Laurent Nahon ,&nbsp;Luc-Sy Tran ,&nbsp;Guillaume Vanhove ,&nbsp;Zhandong Wang ,&nbsp;Frédérique Battin-Leclerc ,&nbsp;Aamir Farooq ,&nbsp;Jérémy Bourgalais","doi":"10.1016/j.combustflame.2025.114502","DOIUrl":"10.1016/j.combustflame.2025.114502","url":null,"abstract":"<div><div>Cyclic ethers, such as tetrahydropyran (THP), are promising biofuels derived from lignocellulosic-biomass and serve as key intermediates in the oxidation of both biofuels and fossil fuels, yet their low-temperatures oxidation mechanism—particularly the role of heterocycle conformation in chain-branching pathways—remains poorly understood. In this study, we employed synchrotron-based vacuum ultraviolet photoelectron photoion coincidence (SVUV-PEPICO) spectroscopy to investigate THP oxidation in a jet-stirred reactor (JSR). The unique sensitivity technique to molecular structure enabled the discrimination of isomers, specifically keto-hydroperoxides (KHPs) and alkenal-hydroperoxides (AnHPs), revealing how ring conformation influences the reactivity. Beyond isomer identification, we detected AnHP-derived decomposition products (e.g., dialdehydes and enals), linking their formation to heterocycle-specific chain-branching pathways. Quantitative analysis of hydroperoxide speciation, based on mass-selected threshold photoelectron spectroscopy (TPES) and total ion yield (TIY) measurements, provided experimental constraints for kinetic modeling. An updated THP oxidation mechanism was constructed to accurately reproduce both our experimental data and prior literature results, resolving discrepancies in predicted intermediate mole fractions. By combining isomer-resolved spectroscopy with kinetic modeling, this work advances the understanding of how heterocycle ring conformation governs low-temperature reactivity, a critical factor in biofuel combustion efficiency and cool-flame chemistry.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114502"},"PeriodicalIF":6.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156011","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}

{"title":"Spatiotemporal quantification of AlO around a burning micro-sized Al droplet using laser absorption imaging","authors":"Weitian Wang ,&nbsp;Zhiyong Wu ,&nbsp;Xing Chao ,&nbsp;Marcus Aldén ,&nbsp;Zhongshan Li","doi":"10.1016/j.combustflame.2025.114472","DOIUrl":"10.1016/j.combustflame.2025.114472","url":null,"abstract":"<div><div>By combining the quantitative advantage of laser absorption spectroscopy and the superior spatiotemporal resolution of high-speed microscopic imaging, we report, for the first time, the transient aluminum monoxide (AlO) concentration distribution around a burning micro-sized aluminum droplet in water-vapor-rich ambient. Arrangement of two lasers at resonant and non-resonant wavelengths, respectively, eliminates the non-resonant extinction interference from condensed-phase products. The AlO concentrations are found to increase as the combustion proceeds and reach a plateau approximately 10 ms after ignition. The AlO concentration increases from a negligible level near the droplet surface to a peak within the condensed layer, decreases, and spreads beyond it. The maximum molar concentration observed over time reaches approximately 2%. The proposed method enables high spatiotemporally resolved inspection of AlO species, offering a powerful diagnostic tool for further insights into the mechanism of Al combustion process.</div><div><strong>Novelty and significance statement</strong> High spatiotemporally resolved AlO distribution around a burning micro-sized aluminum droplet is obtained quantitatively for the first time using high-speed laser absorption imaging. Two lasers at resonant and non-resonant wavelengths, respectively, eliminate the non-resonant extinction interference from condensed-phase products. The proposed experimental system can readily provide instantaneous AlO concentration data for mechanism and modeling studies of Al combustion.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114472"},"PeriodicalIF":6.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156014","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}

{"title":"Oxygen vacancies and oxygen cycle of copper oxide enhancing the ignition and combustion behavior of boron particles","authors":"Shuangyan Wu ,&nbsp;Mengchen Li ,&nbsp;Jiuyu Chen ,&nbsp;Baozhong Zhu ,&nbsp;Zizhou Cai ,&nbsp;Yunlan Sun","doi":"10.1016/j.combustflame.2025.114489","DOIUrl":"10.1016/j.combustflame.2025.114489","url":null,"abstract":"<div><div>The combustion of boron (B) powder tends to generate a dense oxide layer on its surface, which severely impedes the sustained reaction. To solve the issue, the B modified by CuO (B-CuO) was prepared to utilize the facilitating effect of CuO on the combustion of nano-sized boron (nB) powder. To elucidate the phenomenon observed in laser ignition experiments, which CuO significantly improves the ignition and combustion performance of nB powder, thermal analysis, X-ray diffraction, X-ray photoelectron spectroscopy, and density functional theory were employed. The results show that CuO enhances the heat release and reduces the ignition temperature of nB. The nB modified by CuO is capable of inducing a pre-ignition reaction and the maximum heat release is achieved when the CuO content reaches 30 wt.%. The oxygen vacancies on the CuO surface act as reaction sites, which promote the speed of the cyclic oxygen absorption and release process, and enhance the flame intensity. This study demonstrates the effectiveness of CuO in promoting the combustion of B powder and provides insight into the underlying mechanisms.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114489"},"PeriodicalIF":6.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156012","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}

{"title":"Multi-task latent diffusion model for reconstructing high-fidelity turbulent non-premixed NH3/H2/N2 flames from sparse observations","authors":"Sipei Wu ,&nbsp;Wenkai Liang ,&nbsp;Kai Hong Luo","doi":"10.1016/j.combustflame.2025.114469","DOIUrl":"10.1016/j.combustflame.2025.114469","url":null,"abstract":"<div><div>Motivated by both computational and experimental needs, reconstructing high-fidelity turbulent flame fields from low-fidelity, sparse, and damaged observations has emerged as a critical challenge. Turbulence–chemistry interactions produce complex spatiotemporal dynamics, making it challenging to reconstruct multicomponent and multiscale fields, especially with highly sparse data. Furthermore, deterministic models, which are typically designed for single tasks, often perform poorly under out-of-distribution conditions. To overcome these limitations, the current work adopts the diffusion model as a powerful generative inverse problem solver, highlighting its high-quality reconstructions and ability to handle multiple tasks without retraining. Specifically, we first employ a multiscale convolutional autoencoder to construct a latent space that effectively preserves turbulent flame structures while reducing both training and sampling costs. Within this latent space, the diffusion model is trained to learn the data distribution efficiently. The pre-trained generative model, which can unconditionally generate turbulent flame fields, then serves as a repository of flame generation. By incorporating the sparse conditional data using the diffusion posterior sampling algorithm, the model can flexibly adapt to various turbulent flame reconstruction tasks without retraining. The approach is validated on a dataset of two high-pressure turbulent non-premixed NH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>/H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/N<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> jet flames with ammonia cracking ratios of 14% and 28%. The proposed method exhibits high accuracy levels, demonstrates robustness to sparsity and noise levels, and provides an effective tool of uncertainty evaluation.</div><div><strong>Novelty and significance statement</strong></div><div>The novelty of this work lies in the application of the latent diffusion model with posterior sampling to reconstruct turbulent reacting flows from sparse observations. Diffusion in the latent space significantly reduces both training and sampling costs, while posterior sampling ensures adaptability to various flame generation scenarios without retraining. The significance of this model lies in its multi-task capability and flexibility. First, the pre-trained unconditional generative model effectively captures both flame structures and thermo-chemical correlations. Second, it generates high-fidelity, complete thermo-chemical fields from a single downsampled scalar field. Third, it handles highly sparse and noisy data, outperforming traditional deterministic models. Finally, it also demonstrates the capability to recover large areas of damaged data.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114469"},"PeriodicalIF":6.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145109854","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}

{"title":"Flame-pressure wave interaction regulated by vent burst pressure in ammonia/hydrogen/air explosion: Overpressure dynamics and flame morphology evolution","authors":"Jialing Yu ,&nbsp;Jiangyue Zhao ,&nbsp;Kaige Cheng ,&nbsp;Chuanyu Pan ,&nbsp;Xiaolong Zhu ,&nbsp;Xishi Wang","doi":"10.1016/j.combustflame.2025.114488","DOIUrl":"10.1016/j.combustflame.2025.114488","url":null,"abstract":"<div><div>Blending ammonia with hydrogen is a promising way to overcome the poor combustion performance of pure ammonia, but it increases the explosion risk. Venting is an effective way to reduce explosion damage. This paper experimentally and numerically studies the effects of vent burst pressure (<em>P</em>_{<em>stat</em>}) on the explosion venting characteristics of ammonia/hydrogen fuel blends, focusing on overpressure development and flame morphology evolution during flame-pressure wave interaction. Experiments are conducted in a half-open vertical duct with its open end sealed by polyethylene film. Different <em>P</em>_{<em>stat</em>} values are achieved by varying the number of film layers. Numerical simulations are performed using a thickened flame model and detailed chemistry. As <em>P</em>_{<em>stat</em>} increases, the dynamic burst pressure <em>P</em>_<em>1</em> initially exhibits a linear growth trend, followed by a nonlinear increase. The proportionality constant (<em>ΔP</em>_<em>1</em>/<em>ΔP</em>_{<em>stat</em>}) during the linear growth stage is influenced by the laminar burning velocity, ignition position, and length-to-diameter ratio. The nonlinear growth is driven by the flame skirt contacting the duct sidewalls before venting. Results reveal that increasing <em>P</em>_{<em>stat</em>} enhances the flame-pressure wave interaction, shifting the moment of flame skirt touching the duct sidewalls from post-venting to pre-venting. This shift influences the growth of flame surface area and internal pressure, thereby affecting the competition between combustion and venting. This competition controls the overpressure evolution. Only spherical and finger-shaped flames are captured for low <em>P</em>_{<em>stat</em>}, while a typical tulip flame emerges as <em>P</em>_{<em>stat</em>} increases to 60.14 kPa. Results indicate that the rarefaction wave generated by the flame-wall contact is too weak to induce a tulip flame. The enhanced collision between the flame and the compression wave reflected from the vent cover due to increased <em>P</em>_{<em>stat</em>} induces a tulip-shaped axial velocity profile ahead of the flame front. This axial velocity distribution results in the formation of a tulip flame.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114488"},"PeriodicalIF":6.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145109298","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}

{"title":"ReaxFF molecular dynamics simulations of high-energy-density fuel combustion catalyzed by Pt-graphene hybrids","authors":"Hyung Sub Sim ,&nbsp;Eungyo Choi ,&nbsp;Sungwook Leo Hong ,&nbsp;Chang-Min Yoon","doi":"10.1016/j.combustflame.2025.114474","DOIUrl":"10.1016/j.combustflame.2025.114474","url":null,"abstract":"<div><div>The enhancement of combustion performance and ignition characteristics of high-energy-density fuels is crucial for the advancement of hypersonic propulsion systems. In particular, addressing long ignition delay times and incomplete fuel oxidation remains a key challenge. This study investigates the combustion reaction mechanisms of exo-tetrahydrodicyclopentadiene (exo-THDCPD) dispersed with Pt-graphene nanocatalysts using ReaxFF molecular dynamics simulations. Simulations were conducted at various temperatures to analyze the effects of Pt-graphene on fuel decomposition, ignition delay, and intermediate species formation. The results demonstrate that the presence of Pt-graphene significantly reduces ignition delay by accelerating radical formation and enhancing early-stage oxidation reactions. Additionally, the nanocatalyst promotes more complete combustion by facilitating CO oxidation to CO₂ and suppressing intermediate hydrocarbon accumulation. Reaction pathway analysis further confirms that Pt-graphene shifts fuel breakdown mechanisms toward oxidation-driven pathways, resulting in improved fuel consumption and combustion efficiency. These findings provide valuable insight into the role of nanocatalysts in optimizing fuel performance for high-speed propulsion applications.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"282 ","pages":"Article 114474"},"PeriodicalIF":6.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107455","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}