Fuel最新文献

{"title":"Insight into kerogen II pyrolysis mechanism by master plot method based on TG-FTIR analysis","authors":"Yanlong Zhang ,&nbsp;Qiuyang Zhao ,&nbsp;Hao Lu ,&nbsp;Guozhu Wang ,&nbsp;Zhiwei Song ,&nbsp;Hui Jin ,&nbsp;Liejin Guo","doi":"10.1016/j.fuel.2025.135237","DOIUrl":"10.1016/j.fuel.2025.135237","url":null,"abstract":"<div><div>The study of hydrocarbon generation from kerogen pyrolysis holds significant industrial and technological importance. However, the pyrolysis process is complex and current understanding remains insufficient. This article combines TG-FTIR analysis with master plot method to analyze the overall and each stage pyrolysis models of Chang 7 shale kerogen. The results show that the pyrolysis of kerogen follows order reaction with exponent of 4.5 across all temperature. Pyrolysis process can be divided into three distinct stages. The first stage involves the decarboxylation of oxygen-containing organic matter, leading to the generation of CO₂. The second stage encompasses the intense pyrolysis of aliphatic and aromatic organic matter. The third stage involves the transformation from semicoke into coke with the generation of a few hydrocarbon gases. Kerogen pyrolysis is divided into four independent pseudo components (abbreviation: pc) by Fraser Suzuki function, successively namely organic matter containing carboxyl groups, aromatic compounds in organic matter, aliphatic compounds, and coke. At lower heating rates, pyrolysis of pc1 and pc2 is primarily governed by surface reactions and nucleation models. Pc3 is predominantly influenced by surface reaction and diffusion models. At higher heating rates, pc1 and pc3 are primarily governed by surface reaction and diffusion models, whereas pc2 is predominantly influenced by nucleation model. Pc4 is influenced by all three models though it exhibits minimal variation with different heating rate. This paper provides theoretical guidance for the cognition of kerogen pyrolysis mechanism and its future development.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135237"},"PeriodicalIF":6.7,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143760619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The use of machine learning models to estimate the viscosity of Brazilian water-in-crude oil emulsions","authors":"Hyago Braga dos Santos ,&nbsp;Jorge Luiz dos Santos Gomes ,&nbsp;Laís Oliveira Caetano Silva ,&nbsp;Rayanne Soares Jesus da Silva ,&nbsp;Victor Pinheiro Guimarães ,&nbsp;Maria Fernanda Salomon Bernardo ,&nbsp;Rafael da Silva Oliveira ,&nbsp;Victor Hugo Couto e Silva ,&nbsp;Victor Rolando Ruiz Ahón ,&nbsp;Troner Assenheimer","doi":"10.1016/j.fuel.2025.135270","DOIUrl":"10.1016/j.fuel.2025.135270","url":null,"abstract":"<div><div>The Brazilian oil and gas sector has observed rapid growth over the last decade, principally due to substantial pre-salt reserves and advancements in deepwater technologies. This expansion has, however, introduced complex challenges related to flow assurance in offshore production systems, particularly with high-viscosity water-in-oil (W/O) emulsions that significantly impact flow efficiency. In this context, the current study aims to address these challenges by applying machine learning (ML) models to predict the viscosity behavior of emulsions derived from 23 Brazilian crude oils, utilizing a large dataset, encompassing 6,930 datapoints and evaluating different model configurations as random forest (RF), gradient boosting (GB), and artificial neural networks (ANN). The performance of the models was evaluated through R² score, mean squared error (MSE) and average relative deviation (ARD) metrics, demonstrating that RF was the most balanced model, achieving an R² of 0.9962 and the lowest ARD of 10.67%, indicating its high accuracy and precision. While the GB model achieved the highest R² of 0.9980, its higher ARD (36.3%) indicated limitations in point-specific accuracy. Similarly, the ANN model demonstrated robust general trend prediction (R² of 0.9971) but struggled with localized precision (ARD of 36.67%). Furthermore, comparisons were performed with well-stablished viscosity correlations, including those proposed by Rønningsen and Farah et al.. These comparisons demonstrated the superior performance of the RF model, evidenced by lower ARD and higher R² values. Moreover, the RF model also outperformed other machine learning models reported in the literature, further validating its robustness. The obtained results highlighted the improved capacity of the developed models in predicting viscosity behaviors of W/O emulsions and the reliability of ML techniques for accurately predicting emulsion viscosity, providing significant support for engineering applications where precise flow assurance is critical.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135270"},"PeriodicalIF":6.7,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143760729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Catalytic co-pyrolysis of waste tobacco stem and corn stalk to produce bio-oil with low nitrogen/oxygen","authors":"Jing Bai ,&nbsp;Luying Yang ,&nbsp;Yanhui Wang ,&nbsp;Guilin Huang ,&nbsp;Chenxu Qiu ,&nbsp;Zihui Sun ,&nbsp;Haoran Wu ,&nbsp;Chun Chang","doi":"10.1016/j.fuel.2025.135234","DOIUrl":"10.1016/j.fuel.2025.135234","url":null,"abstract":"<div><div>Upgrading biomass to high quality bio-oil with low nitrogen/oxygen is of great significance, but remains challenging. Here, the catalytic co-pyrolysis of waste tobacco stems (TS) and corn stalk (CS) was performed using molecular sieves and metal oxides as catalysts to study the product distribution and their ability to remove nitrogen and oxygen. When the mass ratio of TS:CS = 1:1, the content of hydrocarbons in bio-oil catalyzed by HZSM-5 and γ-Al₂O₃ reached 40.19 % and 40.41 %, respectively, while the nitrogen compounds were only 4.50 % and 0.89 %. The nitrogen and oxygen regulation ability of catalysts followed the order of γ-Al₂O₃ &gt; HZSM-5 &gt; CaO &gt; MgO, while the carbon deposition of the catalyst was CaO &gt; HZSM-5 &gt; γ-Al₂O₃ &gt; MgO. Further study revealed that the abundant pore structure in HZSM and γ-Al₂O₃ facilitated the accumulation of macromolecular intermediates, leading to the formation of carbon deposition. In contrast, MgO participated in the pyrolysis reaction, and the formed intermediate decomposed under high-temperature pyrolysis to regenerate MgO, resulting in reduced carbon deposition. Meanwhile, CaO directly was engaged in the pyrolysis reaction, leading to the formation of CaCO₃ and CaC_xN_y compounds.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135234"},"PeriodicalIF":6.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integration of fluid-invasive, scattering, and imaging methods in resolving pore structures in coal and shale","authors":"Shubham Kumar ,&nbsp;Debanjan Chandra ,&nbsp;Bodhisatwa Hazra ,&nbsp;Vikram Vishal ,&nbsp;Pathegama Gamage Ranjith ,&nbsp;Anwesa Das ,&nbsp;Mayank Ahuja ,&nbsp;Sayan Ghosh","doi":"10.1016/j.fuel.2025.135185","DOIUrl":"10.1016/j.fuel.2025.135185","url":null,"abstract":"<div><div>In this study, coal and shale samples were collected from the gas-rich Barakar Formations and investigated using various analytical and imaging methods, to quantify their pore attributes. The results indicate that coal contains an abundance of nanopores that occur in clusters, along with evidence of microfractures in its structure, as observed through scanning electron microscopy (SEM). The accessible micropore surface area (SA) of coal samples is around 2.5 times higher than that of shale samples, while the total mesopore SA in coal is around half that of shales. However, the average pore width of coal samples is approximately 0.82 times that of shale samples. These findings suggest that a higher percentage of organic carbon in coal contributes to an abundance of organic pores, which results in greater porosity in coal samples when compared to shale. The total SA determined by gas adsorption for the entire spectrum of pore sizes in coal is around two times that of shale. Interestingly, despite the difference in the pore SA and the pore volume, the pore surface roughness in the studied coals is almost equal to or slightly higher than that of shales. The study observations show that the total organic carbon and mineral composition in coal and shale play little influence on the degree of pore connectivity. The degree of pore connectivity for the coal samples varies from 0.4–0.93, whereas for shale samples it ranges from 0.50–0.82. This study provides analytical insights into the pore structure of coal and shale collected from the same reservoir by considering factors such as depth, mineralogical content, and surface roughness. During CO₂ injection, coal and shale reservoirs may experience swelling induced stress changes, potentially impacting their mechanical stability. Thus, this study provides insight into estimating the gas-storage capacities of both coal and shale reservoirs and aims to optimise the gas adsorption and maintain structural integrity. This approach ensures the long-term feasibility of implementing Enhanced Coalbed Methane (ECBM) recovery and shale gas recovery in other gas basins.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135185"},"PeriodicalIF":6.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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 numerical investigation of in situ hydrogen generation via reverse methane combustion: Comparative analysis using CMG and COMSOL“","authors":"Aysylu Askarova ,&nbsp;Tatiana Alekhina ,&nbsp;Seyed Mohammad Zolfaghari ,&nbsp;Evgeny Popov ,&nbsp;Pavel Afanasev ,&nbsp;Aliya Mukhametdinova ,&nbsp;Morteza Hosseinpour ,&nbsp;Madjid Soltani ,&nbsp;Alexey Cheremisin ,&nbsp;Elena Mukhina","doi":"10.1016/j.fuel.2025.135201","DOIUrl":"10.1016/j.fuel.2025.135201","url":null,"abstract":"<div><div>This study investigates reverse methane combustion for <em>in situ</em> hydrogen generation (ISHG) in porous media utilizing a novel combination of experimental and numerical approaches. Two distinct experimental tests were conducted to explore the feasibility and optimization of ISHG. Test 1 focused on validating combustion kinetics using temperature profiles. The experiment confirmed that no hydrogen was produced due to the absence of water and catalyst, with methane almost fully consumed in combustion, while CMG and COMSOL simulations accurately replicated temperature profiles, validating the reliability of numerical models for ISHG. Test 2 represented the final stage of optimization, incorporating a water-soluble catalyst to introduce both water and catalytic activity into the system. While catalyst presence improved reaction conditions, the most significant impact on hydrogen yield was observed during the transition from <em>in situ</em> combustion (ISC) to steam methane reforming (SMR), triggered by the termination of air injection. This transition created a favorable reaction environment, significantly enhancing hydrogen production. The study validates ISHG feasibility and underscores the critical role of water supply, side reactions, and spatial heterogeneity in optimizing hydrogen yield during ISHG, and the need for further model refinement to match real-world conditions. The findings provide foundational insights for advancing ISHG as a scalable, low-carbon hydrogen production method, supporting future decarbonisation efforts.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135201"},"PeriodicalIF":6.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ternary core-shell ZnO nanorods: A strategy for high-performance photocatalytic hydrogen evolution","authors":"Zongqi Zhang ,&nbsp;Xiaxi Yao ,&nbsp;Xiang Liu","doi":"10.1016/j.fuel.2025.135226","DOIUrl":"10.1016/j.fuel.2025.135226","url":null,"abstract":"<div><div>Solar-driven water splitting devoid of noble-metal co-catalysts is a promising and cost-efficient strategy for the production of clean and sustainable energy, namely hydrogen. The primary impediment to the practical application of photocatalysts lies in the efficiency of separation of photo-induced charge carriers. Herein, two core–shell ternary nanorod photocatalysts based on ZnO, ZnO@CuS@ZnS and ZnO@ZnS@CuS, were obtained via a facile surface sulfidation strategy. Intriguingly, it was discovered that the performance of hydrogen evolution of these photocatalysts was contingent upon the sequence of sulfidation. Meanwhile, the as-prepared photocatalysts displayed distinct advantages in different aspects. ZnO@CuS@ZnS exhibited a lower activation energy barrier, while ZnO@ZnS@CuS presented a more suppressed electron-hole pairs recombination. The composites exhibited high-efficiency of hydrogen evolution rates, 2.79 µmol·mg⁻¹·h⁻¹ (ZnO@CuS@ZnS) and 9.48 µmol·mg⁻¹·h⁻¹ (ZnO@ZnS@CuS), along with stable (20 h) performance. This phenomenon has been ascribed to the development of an n-p heterojunction structure, Z-scheme charge transfer mechanism, and the high-performing light-triggered charge separation to relatively extended lifetimes of 5.06 µs and 6.06 µs, respectively. This research may deliver<!--> <!-->significant<!--> <!-->understanding<!--> <!-->of the designation of economical and scalable ZnO-based heterojunction photocatalysts for hydrogen evolution reactions in photocatalysis.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135226"},"PeriodicalIF":6.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering cobalt coordination environment with dual heteroatom doping for boosting urea-assisted hydrogen evolution","authors":"Xueqing Pan ,&nbsp;Jiaxiang Qiu ,&nbsp;Siyuan Tang ,&nbsp;Quanjiang Lv ,&nbsp;Jianling Dong ,&nbsp;Nan Jiang ,&nbsp;Luyu Liu ,&nbsp;Yangyang Wan ,&nbsp;Xinchun Yang ,&nbsp;Jian Han ,&nbsp;Fuzhan Song","doi":"10.1016/j.fuel.2025.135161","DOIUrl":"10.1016/j.fuel.2025.135161","url":null,"abstract":"<div><div>Developing active and stable transition metal-based electro catalysts for multifunctional water splitting and urea oxidation reaction is of great importance for realizing energy-saving hydrogen production, yet it remains a significant challenge. Herein, for the first time, we report a novel dual-doping engineering strategy to develop a cooperative boron and nitrogen dual-doping cobalt electro catalysts (B, N-Co). By virtue of dual-atom cooperativity, multifunctional water splitting and urea oxidation reactions with high performance are observed over B, N-Co electro catalysts. Interestingly, the obtained B, N-Co exhibits Pt-like HER kinetics. At an over potential input of as low as 20 and 108 mV, the obtained B, N-Co can drive the current density of −10 and −100 mA cm⁻² in 1.0 M KOH, respectively, which is 20.4 and 38.1 times that of for pristine Co (−0.49 and −2.62 mA/cm²). Density functional theory (DFT) results further demonstrate that B, N dual-dopant synergistic effect can efficiently adjust the coordination environment, facilitate the electron transfer and optimize the d-band centre of Co active sites. As a result, favourable adsorption and desorption energy of intermediated H* species is achieved, and thus Gibbs free energy barrier is lowered dramatically, resulting in a favourable balance between thermodynamic and kinetic processes. More interestingly, in urea-assisted water electrolyzer utilizing B, N-Co as bifunctional electrode, a highly efficient hydrogen production can achieve at an evidently low voltage (1.4 V@10 mA cm⁻²), achieving a 130 mV energy-saving potential relative to water electrolysis, suggesting its promising industrial application in saving-energy hydrogen evolution.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135161"},"PeriodicalIF":6.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced energetic performance of AlB2 fuel by incorporating nano and micro-sized Al particles","authors":"Ziting Wei ,&nbsp;Wanjun Zhao ,&nbsp;Nan li ,&nbsp;Zhigang Liu ,&nbsp;Wei Le ,&nbsp;Xueyong Guo ,&nbsp;Dazhi Liu ,&nbsp;Qingjie Jiao","doi":"10.1016/j.fuel.2025.135256","DOIUrl":"10.1016/j.fuel.2025.135256","url":null,"abstract":"<div><div>The low energy release rate of AlB₂ fuel constrains its application in energetic materials. In this work, the energy release rate of AlB₂ was augmented by incorporating Al particles in different sizes. The oxidation behavior, ignition, and combustion performance were studied using DSC/TG, combustion cell, and laser ignition experiments. The effect of Al with different size distributions on the energetic performance of AlB₂ has been investigated by analyzing combustion products. The results demonstrate that the addition of μmAl and nmAl can enhance the energy release rate of the AlB₂/AP effectively. However, nano and micro-sized Al powders exhibit distinct mechanisms for promoting the energy release rate of AlB₂ fuel. The μmAl facilitates the oxidation of AlB₂ at 800–1000 °C, accelerating the reaction. The nmAl ignites AlB₂ fuel at 500–600 °C, supplying energy for subsequent reactions. Adding Al with different particle sizes enhances combustion performance, benefiting the application of AlB₂ fuel.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135256"},"PeriodicalIF":6.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Soret effect on flame structure and NOx emissions in highly strained lean premixed counterflow hydrogen flames","authors":"Maria Rosaria Acquaviva,&nbsp;Alessandro Porcarelli,&nbsp;Ivan Langella","doi":"10.1016/j.fuel.2025.134939","DOIUrl":"10.1016/j.fuel.2025.134939","url":null,"abstract":"<div><div>The influence of Soret effect on the prediction of flame characteristics and NO<span><math><msub><mspace></mspace><mrow><mtext>x</mtext></mrow></msub></math></span> emissions in lean premixed hydrogen flames is studied in a reactant-to-product counterflow configuration under high strain conditions. By means of one-dimensional detailed chemistry simulations, the impact of Soret effect on the response of the flame to strain is first analyzed. The results show that leaner mixtures exhibit a stronger sensitivity to strain, and modeling thermal diffusion further intensifies this behaviour by affecting the prediction of temperature, peak of radicals, and consumption speed. Moreover, the Markstein length prediction is found to be affected by the thermal diffusion, with the main effect being to shift the point of sign inversion to a richer equivalence ratio as compared to the case where Soret effect is not considered. Isolating the hydrogen preferential diffusion and Lewis number effect, it is found that the response to strain is mainly driven by the Lewis number effect. Nevertheless, preferential diffusion behaviour is still observed to play a significant role in the leaning of the mixture ahead of the flame when Soret effect is taken into account. In terms of NO<span><math><msub><mspace></mspace><mrow><mtext>x</mtext></mrow></msub></math></span> emissions, including thermal diffusion in the modeling causes an increase in both the peaks of NO mass fraction and its formation rate, especially under ultra-lean conditions where NO formation is primarily through the NNH pathway. The profiles of NO production rate with strain are also influenced, with prediction discrepancies ranging from 10 % in moderately lean conditions to 30 % in ultra-lean conditions. These effects are observed to be mainly associated to the preferential diffusion (as opposed to non-unity Lewis number effect) and its coupling with strain. Effect of pressure is also investigated, showing that the thermal diffusion can significantly alter the rate of production of NO even at high pressure conditions.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 134939"},"PeriodicalIF":6.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748405","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights into the role of C-O-C functional groups in the thermal decomposition of PAH oxygen radicals: Mechanistic elucidation","authors":"Xili Yang,&nbsp;Wei Zhang,&nbsp;Zehong Li,&nbsp;Zhaohui Chen","doi":"10.1016/j.fuel.2025.135204","DOIUrl":"10.1016/j.fuel.2025.135204","url":null,"abstract":"<div><div>Emissions of polycyclic aromatic hydrocarbons (PAHs) and soot particles pose significant threats to human health and the environment. Understanding the oxidation mechanisms of PAHs is crucial for reducing energy consumption and minimizing pollutant emissions. Although oxygen-containing functional groups play a role in the oxidation of PAHs and soot, the exact mechanisms, especially the role of C-O-C functional groups in PAH oxidation, remain unclear. To clarify the role, the effects of C-O-C functional groups on the thermal decomposition of various PAH oxygen radicals, including furan-type and ether-type PAH oxygen radicals, were investigated in this study by using density functional theory (DFT) and transition state theory (TST). The results reveal that the initial thermal decomposition step is cyclization under the influence of C-O-C functional groups, and the distance between C-O and C-O-C functional groups critically affects this process. As this distance increases, the C-O-C functional groups transition from inhibiting to promoting thermal decomposition of PAH oxygen radicals, and the effect is different at different positions and edge types. When the distance between the C-O functional groups and C-O-C functional groups increases to one layer of the aromatic ring, the inhibitory effect of C-O-C on furan-type PAH oxygen radicals with C-O functional groups located at the free edge diminishes, while it remains significant for those with C-O functional groups at the zigzag edge. Under the same conditions, C-O-C groups facilitate rapid thermal decomposition of ether-type PAH oxygen radicals with C-O functional groups at the free edge, while the inhibitory effect on those with C-O functional groups at the zigzag edge is markedly reduced. This research offers novel insights into the oxidation mechanisms of PAHs and soot, helps to reveal the laws of free radical reactions in the combustion process, and establishes a theoretical basis for advancing efficient clean combustion technologies and low-soot emission technologies.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"395 ","pages":"Article 135204"},"PeriodicalIF":6.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143748226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}