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Hierarchically porous carbon wood sponge decorated with bimetallic sites: A highly efficient electrocatalyst for hydrogen evolution in universal-pH electrolytes and seawater
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-03 DOI: 10.1016/j.fuel.2024.133992
Jia Liu , Chenglin Liu , Xianglin Qiu , Tianshuo Zhang , Shanshan Gao , Xiaoming Song , Fushan Chen
{"title":"Hierarchically porous carbon wood sponge decorated with bimetallic sites: A highly efficient electrocatalyst for hydrogen evolution in universal-pH electrolytes and seawater","authors":"Jia Liu ,&nbsp;Chenglin Liu ,&nbsp;Xianglin Qiu ,&nbsp;Tianshuo Zhang ,&nbsp;Shanshan Gao ,&nbsp;Xiaoming Song ,&nbsp;Fushan Chen","doi":"10.1016/j.fuel.2024.133992","DOIUrl":"10.1016/j.fuel.2024.133992","url":null,"abstract":"<div><div>Designing low-cost, non-noble metal electrocatalysts for complex seawater-splitting processes remains a significant challenge. In this study, we report a highly efficient electrocatalyst composed of Fe-Co alloy-embedded MXene nanosheets grown on a nitrogen and carbon-doped, low-tortuosity, hierarchically porous wood carbon sponge (FeCo@CN/MXene/CS). This FeCo@CN/MXene/CS catalyst, with its porous layered structure, demonstrates exceptional bifunctional electrocatalytic performance, including remarkable electrochemical activity and stability in seawater. Notably, in 0.5 M H<sub>2</sub>SO<sub>4</sub> and 1.0 M KOH, the catalyst exhibits overpotentials of 70 mV and 64 mV, respectively, for the hydrogen evolution reaction (HER) at a current density of 10 mA cm<sup>−2</sup>. Furthermore, it shows excellent catalytic activity and durability in natural seawater, with only a slight decrease in HER activity after 5000 cyclic voltammetry (CV) cycles and negligible degradation after 20 h of continuous electrolysis. The outstanding performance of FeCo@CN/MXene/CS is attributed to its ability to lower the energy barrier for water dissociation, optimize the adsorption and desorption of H* intermediates, and facilitate rapid mass transfer through its porous structure, as supported by both density functional theory and experimental results. This research presents a novel approach for converting abundant biomass resources into highly efficient electrocatalysts, enhancing electrocatalytic hydrogen production in natural seawater.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133992"},"PeriodicalIF":6.7,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759171","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}
引用次数: 0
Preparation of pitch-based carbon fiber from medium coal tar pitch refined by wash oil
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-03 DOI: 10.1016/j.fuel.2024.133939
Pingping Zuo, Shaobo Fu, Xiaoqiang He, Hongxian Niu, Shijie Qu, Wenzhong Shen
{"title":"Preparation of pitch-based carbon fiber from medium coal tar pitch refined by wash oil","authors":"Pingping Zuo,&nbsp;Shaobo Fu,&nbsp;Xiaoqiang He,&nbsp;Hongxian Niu,&nbsp;Shijie Qu,&nbsp;Wenzhong Shen","doi":"10.1016/j.fuel.2024.133939","DOIUrl":"10.1016/j.fuel.2024.133939","url":null,"abstract":"<div><div>The composition and structure of spinnable pitch was always the key issue of pitch-based carbon fiber preparation, with the foundation step of coal tar pitch purifying. In this work, wash oil was chosen as refining solvent due to its aromatic properties, compared with tetrahydrofuran (THF). Two isotropic spinnable pitches (WO-SP and THF-SP) were prepared by air-blowing of refined pitches, with similar elementary compositions, soften points (250 ℃) and aromaticity, but WO-SP displayed a slower descent of viscosity with temperature rising, which was related to the molecular weight distribution and aromatic structure. The main aromatic components of pitches/spinnable pitches were determined by using fluorescence excitation-emission spectroscopy with parallel factor analysis (EEM-PARAFAC), combined with a stepwise extraction and mass spectrometry analysis. Difference between WO-SP and THF-SP mainly lied in 9.16 wt% more proportion of components with molecular weight &gt; 600 Da in the THF-soluble fraction of WO-SP, forming less pyrene-like structure (four fused rings) and more structure bigger than benzo[g,h,i]perylene (six fused rings). Meanwhile, WO-SP had 9.6 wt% more content of large quinoline-soluble components than THF-SP, with little aromatic structures smaller than five fused rings. These characteristics made carbon fiber from WO-SP with a better tensile strength of 790 ± 37 MPa and a tensile modulus of 40.8 ± 3.2 GPa, than that from THF-SP. Therefore, wash oil could be a promising refining solvent, and increasing the content and large aromatic structure of high molecular weight component in spinnable pitch was beneficial for improvement of carbon fiber performance.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133939"},"PeriodicalIF":6.7,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759170","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}
引用次数: 0
Strain analysis for early leakage detection and geomechanical monitoring at CO2 storage sites using distributed fiber optic strain sensing
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133937
Rasha Amer , Ziqiu Xue , Tsutomu Hashimoto , Takeya Nagata
{"title":"Strain analysis for early leakage detection and geomechanical monitoring at CO2 storage sites using distributed fiber optic strain sensing","authors":"Rasha Amer ,&nbsp;Ziqiu Xue ,&nbsp;Tsutomu Hashimoto ,&nbsp;Takeya Nagata","doi":"10.1016/j.fuel.2024.133937","DOIUrl":"10.1016/j.fuel.2024.133937","url":null,"abstract":"<div><div>When CO<sub>2</sub> is injected into deep saline aquifers, the resulting pressure build-up may cause microseismicity, fault reactivation, and induce damaging earthquakes. Continuous strain data are needed to measure vertical strain migration. Deploying a fiber-optic cable behind a well casing for subsurface geomechanical monitoring offers the opportunity to continuously track the deformation (strain) along the fiber-optic cable. In this study, we conducted three water injection field tests and measured the strain profiles by using distributed fiber optic strain sensing (DFOSS) technique. The first water injection test results showed that the two fiber cable strain measurements at approximately the same distance from the injection well had a strain sensitivity difference of approximately 10 με. The strain sensitivities from wells with different monitoring distances were almost the same. Strain profiles from the other two injection tests showed that the strain responses reveal alternation of sand/silt and reservoir heterogeneity, despite the distances from the injector. In the second injection test, the delayed strain response appeared 10 m above the injection zone associated with the pressure breakdown. In the third test, the DFOSS showed high strain sensitivity with increasing injection pressure, and it could capture a leakage that occurred in the upper zone. The high strain sensitivity of the armored cable, which showed almost the same sensitivity as the flat cable, provides insights into the cable design for deep-well applications. Thus, our results demonstrate the high potential of using DFOSS for caprock and wellbore integrity, leakage monitoring, and geomechanical modeling at geological CO<sub>2</sub> storage sites.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133937"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759167","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}
引用次数: 0
Fate of phosphorus and potassium in gasification of wheat bran and sunflower seed shells
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133950
Daniel Schmid , Emil Lidman Olsson , Emil Vainio , Hao Wu , Oskar Karlström , Leena Hupa
{"title":"Fate of phosphorus and potassium in gasification of wheat bran and sunflower seed shells","authors":"Daniel Schmid ,&nbsp;Emil Lidman Olsson ,&nbsp;Emil Vainio ,&nbsp;Hao Wu ,&nbsp;Oskar Karlström ,&nbsp;Leena Hupa","doi":"10.1016/j.fuel.2024.133950","DOIUrl":"10.1016/j.fuel.2024.133950","url":null,"abstract":"<div><div>Thermal conversion of agricultural biomass residues poses a great opportunity to valorize waste materials by recovering energy and valuable elements such as phosphorus. Utilizing biomass residues in thermal conversion is, on the other hand, often coupled with operational challenges due to particle emissions, deposit formation, corrosion and slagging caused by the ash-forming elements in the biomass. A detailed understanding of the ash chemistry is required when utilizing those fuels to reduce these operational problems and recover valuable elements from the ash. However, predictions for ash transformation are often always reliable when using existing thermodynamic data and ash transformation mechanisms. The present work investigated the release of phosphorus and potassium during gasification of two seed-originated agricultural biomass residues, wheat bran and sunflower seed shells, at 900–1100 °C in 3 % O<sub>2</sub> or 10 % CO<sub>2</sub> (rest N<sub>2</sub>). The residues were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and inductively coupled plasma optical emission spectroscopy (ICP-OES). During the gasification of wheat bran, phosphorus and potassium were partly released to the gas phase, while only potassium was released to the gas phase during the gasification of sunflower seed shells. The residues from the gasification of wheat bran contained mainly K-Mg-phosphates, while phosphorus was identified as hydroxyapatite in the sunflower seed shell residues. The experimental observations for wheat bran are in contradiction with predictions from thermodynamic equilibrium calculations, which suggest that all phosphorus remains in the residues. The discrepancy between the experimental and calculated results may be due to carbothermic reduction of phosphates, i.e. reactions between phosphates and carbon. As the occurrence of carbothermic reduction reactions is connected to the kinetics of the carbon consumption, it is suggested that thermodynamic data alone is not sufficient to correctly predict the ash chemistry in thermal conversion processes of phosphorus rich biomass fuels.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133950"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759246","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}
引用次数: 0
Study on dispersion process and explosion hazard of propylene oxide/aluminum powder blended fuel under windy conditions
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133989
Linghui Zeng, Zhongqi Wang, Zuolin Ouyang, Jiafan Ren, Han Li, Jianping Li
{"title":"Study on dispersion process and explosion hazard of propylene oxide/aluminum powder blended fuel under windy conditions","authors":"Linghui Zeng,&nbsp;Zhongqi Wang,&nbsp;Zuolin Ouyang,&nbsp;Jiafan Ren,&nbsp;Han Li,&nbsp;Jianping Li","doi":"10.1016/j.fuel.2024.133989","DOIUrl":"10.1016/j.fuel.2024.133989","url":null,"abstract":"<div><div>The wind exerts a significant influence on the dispersion and explosion characteristics of fuel. To solve the problem of the unclear corresponding relationship between wind scales and the dispersion and explosion hazards of fuel, the experiments and simulations of 11 kg propylene oxide/aluminum powder blended fuel are carried out. A dispersion and explosion model of multi-phase fuel under windy conditions is built. The dispersion process, concentration distribution, component reactions, and explosion overpressure of the fuel are obtained. The explosion damage analyses for humans and buildings are conducted by the overpressure criterion and PROBIT equation, respectively. The results show that a light wind of 2 m/s is more conducive to explosion propagation and presents a higher explosion risk. The fuel cloud radius in the downwind area at a wind speed of 2 m/s is 7.24 m, and the peak overpressure can reach 226.5 kPa, which are 11.73 % and 14.15 % higher than those under no-wind conditions, respectively. The probability of building collapse within the cloud area increases by 10 %. Although a strong wind of 8 m/s expands the fuel cloud range, the decrease in concentration leads to a reduction in overpressure and impulse. At a wind speed of 20 m/s, the peak overpressure is 130.74 kPa, which is only 65.89 % of that under no-wind condition. The research is of great significance to the safety design of fuel storage and transportation, the concentration prediction of accidentally released vapor cloud and the prevention of fire and explosion accidents.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133989"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759169","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}
引用次数: 0
Sulfur doping and heterostructure on NiSe@Co(OH)2 with facilitated surface reconstruction and interfacial electron regulation to boost oxygen evolution reaction
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133978
Fei Nie , Jinghong Wen , Xiaodan Chong , Xiaoping Dai , Yikai Yang , JinSheng zhao
{"title":"Sulfur doping and heterostructure on NiSe@Co(OH)2 with facilitated surface reconstruction and interfacial electron regulation to boost oxygen evolution reaction","authors":"Fei Nie ,&nbsp;Jinghong Wen ,&nbsp;Xiaodan Chong ,&nbsp;Xiaoping Dai ,&nbsp;Yikai Yang ,&nbsp;JinSheng zhao","doi":"10.1016/j.fuel.2024.133978","DOIUrl":"10.1016/j.fuel.2024.133978","url":null,"abstract":"<div><div>Cobalt hydroxide (Co(OH)<sub>2</sub>) with nanosheets structure are considered as promising OER electrocatalysts due to the divalent cobalt ions occupied octahedral (MO<sub>6</sub>) structure and the exposition of more active sites, but pure Co(OH)<sub>2</sub> suffers from poor OER performance because of the sluggish OER kinetics and poor mass-transport ability. Herein, three-dimensional NiSe@S-Co(OH)<sub>2</sub> nanoarrays are synthesized by electrodepositing S doped Co(OH)<sub>2</sub> nanosheets on NiSe nanowires/Ni foam. The optimal NiSe@S-Co(OH)<sub>2</sub> achieves lower overpotential (285 mV at 50 mA cm<sup>−2</sup>) with smaller Tafel slope (101.8 mV dec<sup>-1</sup>) in basic solution. In-situ UV–vis experiments unveil that S doping can facilitate the formation of CoOOH (active sites) reconstructed from Co(OH)<sub>2</sub>. The experiments and theoretical simulations prove that the intense electronic interaction exists at the interface of NiSe@S-CoOOH, where the electrons transfer from NiSe to S-CoOOH. The interfacial synergy induced by coupling NiSe and sulfur doping can change the rate-controlling step and reduce the energy barrier from 3.17 eV (S-CoOOH) and 2.59 eV (NiSe@CoOOH) to 1.93 eV (NiSe@S-CoOOH). The two-electrode electrolyer made up of NiSe@S-Co(OH)<sub>2</sub>//Pt-C couple reveal the low potential of 1.78 V at 300 mA cm<sup>−2</sup> for all alkaline water splitting. This work puts forward a simple tactic for synthesizing three-dimensional structure, and combines interfacial electron regulation and active sites engineering to enhance OER activities of Co(OH)<sub>2</sub>.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133978"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759164","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}
引用次数: 0
Comparison of the effects of adding the isomers ethanol or dimethyl ether on ammonia oxidation chemistry
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133907
Mengdi Li , Kai Moshammer
{"title":"Comparison of the effects of adding the isomers ethanol or dimethyl ether on ammonia oxidation chemistry","authors":"Mengdi Li ,&nbsp;Kai Moshammer","doi":"10.1016/j.fuel.2024.133907","DOIUrl":"10.1016/j.fuel.2024.133907","url":null,"abstract":"<div><div>This paper investigates the NH<sub>3</sub> oxidation in the presence of the C<sub>2</sub>H<sub>6</sub>O-isomer additives ethanol (C<sub>2</sub>H<sub>5</sub>OH) and dimethyl ether (DME, CH<sub>3</sub>OCH<sub>3</sub>), across different temperature regimes. Observations were made by coupling a jet-stirred reactor with a molecular-beam mass spectrometer, covering a temperature range of 450–1180 K at atmospheric pressure, adding 10 %, 20 %, and 50 % C<sub>2</sub>H<sub>5</sub>OH or CH<sub>3</sub>OCH<sub>3</sub> in the mixture, respectively, containing 95 % argon dilution, at three equivalence ratios (0.5/1.0/2.0), and a constant residence time of 1s. The proposed model, PTB-NH<sub>3</sub>/C<sub>2</sub> 1.1 mech, demonstrates satisfactory agreement with the data derived from this study. The results depict distinct impacts of the two isomers on ammonia oxidation. While three oxidation regimes (1<sup>st</sup>, 2<sup>nd</sup>, and 3<sup>rd</sup>) including an NTC behavior can be found in the DME case, only two regimes (2<sup>nd</sup> and 3<sup>rd</sup>) occur in the case of ethanol. The specific low-temperature kinetics of DME, e.g., the reactions CH<sub>2</sub>OCH<sub>2</sub>O<sub>2</sub>H + O<sub>2</sub> = O<sub>2</sub>CH<sub>2</sub>OCH<sub>2</sub>O<sub>2</sub>H and CH<sub>3</sub>OCH<sub>2</sub>O<sub>2</sub> = 2CH<sub>2</sub>O + OH, exhibit a distinctive role in the first oxidation regime of NH<sub>3</sub> and subsequently NTC through their influence on OH radical formation. In the second oxidation regime, the role of DME in ammonia oxidation becomes critical as it competes with NH<sub>3</sub>-chemistry for OH radicals, which is less pronounced in the ethanol case. Nevertheless, NH<sub>3</sub> consumptions with different isomer-blends follow a uniform reaction pathway, i.e., NH<sub>3</sub> → NH<sub>2</sub> → H<sub>2</sub>NO → HNO → NO → NO<sub>2</sub> → N<sub>2</sub>O → N<sub>2</sub>. The third oxidation regime is characterized by rapid NH<sub>3</sub> consumption primarily governed through N-chemistry but independent from the respective additive. Unlike the weak detection of N-C species in the first two regimes, HCN and HNCO become more important in the third regime because approximately 10 % NH<sub>2</sub> proceeds the reaction pathway of CH<sub>3</sub>NH<sub>2</sub> → CH<sub>2</sub>NH<sub>2</sub> → CH<sub>2</sub>NH → H<sub>2</sub>CN → HCN → CH<sub>3</sub>CN → NCO → HNCO.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133907"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759242","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}
引用次数: 0
Insights into predicting equilibrium conditions of clathrate hydrates of methane + water-soluble hydrate former
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133945
Mostafa Hosseini , Richard Boudreault , Yuri Leonenko
{"title":"Insights into predicting equilibrium conditions of clathrate hydrates of methane + water-soluble hydrate former","authors":"Mostafa Hosseini ,&nbsp;Richard Boudreault ,&nbsp;Yuri Leonenko","doi":"10.1016/j.fuel.2024.133945","DOIUrl":"10.1016/j.fuel.2024.133945","url":null,"abstract":"<div><div>This study aims to improve the prediction of equilibrium conditions in methane hydrate systems by incorporating diverse water-soluble hydrate formers and applying advanced machine learning techniques. Methane hydrates, which naturally form under high pressure and low temperature, can be more efficiently formed or dissociated by altering thermodynamic conditions using these hydrate formers. Accurate prediction of these conditions is crucial for optimizing gas storage and energy applications. In this research, molecular descriptors and operational parameters, such as mole fraction and pressure, are used as input variables to predict equilibrium temperature. Machine learning methods, including Decision Trees (DT), Random Forests (RF), Support Vector Machines (SVM), and Multi-Layer Perceptron (MLP), were employed with a novel data-splitting approach based on hydrate formers rather than traditional sample-based methods. Among these models, the RF achieved the highest performance, with a coefficient of determination (R<sup>2</sup>) of 0.930, a root mean square error (RMSE) of 1.71, and an average absolute relative deviation (AARD) of 0.48%. Feature selection, preprocessing, and Shapley Additive Explanations (SHAP) provided valuable insights into the influence of specific variables on model predictions. Additionally, a supplementary examination, termed the reduced model, highlights the critical role of proper feature selection, with certain features regarded as less important yet essential for the functionality of distance-based models, particularly for models like SVM and MLP. This work advances methane hydrate research by offering a more accurate and interpretable framework for predicting hydrate equilibrium, addressing key gaps in previous studies, and extending its applicability to a broader range of systems. Moreover, the introduction of a former-based data-splitting method improves generalization across different hydrate formers, while the use of SHAP values for model interpretability offers deeper insights into the relationships between molecular descriptors and hydrate equilibrium conditions. This study paves the way for improved selection of hydrate formers in hydrate systems.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133945"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759244","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}
引用次数: 0
Formation and snake-eating like solubilization mechanisms of rhamnolipid vesicles for oil components and amino acids
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133925
Zilong Liu , Xin Wang , Di Shi , Yahao Gao , Yaru Xin , Wenqi Zhao , Wenxiu Leng , Weichao Sun , Jing Wang
{"title":"Formation and snake-eating like solubilization mechanisms of rhamnolipid vesicles for oil components and amino acids","authors":"Zilong Liu ,&nbsp;Xin Wang ,&nbsp;Di Shi ,&nbsp;Yahao Gao ,&nbsp;Yaru Xin ,&nbsp;Wenqi Zhao ,&nbsp;Wenxiu Leng ,&nbsp;Weichao Sun ,&nbsp;Jing Wang","doi":"10.1016/j.fuel.2024.133925","DOIUrl":"10.1016/j.fuel.2024.133925","url":null,"abstract":"<div><div>Rhamnolipid vesicles hold significant potential across a wide range of applications, yet their formation mechanisms and selective solubilization of organic molecules remain elusive. Employing dissipative particle dynamics (DPD) simulations, this study delves deeply into these aspects, uncovering a stepwise formation pathway from dispersed monomers to complex multi-layer vesicle structures. The fusion and growth of three-layer structures were identified as crucial steps in the development of stacked vesicles. Notably, double-chain rhamnolipids (Rh-C10-C10) exhibited enhanced stability in self-assembled structures compared to their single-chain counterparts (Rh-C10). Through a detailed analysis of parameters such as relative concentration distribution, radial distribution function, and density fields, the solubilization process of rhamnolipid vesicles was found to resemble a “snake-eating” mechanism. We also analyzed the solubilization sites, amounts, and vesicle sizes, elucidating the selective solubilization mechanisms of rhamnolipids for representative polar and non-polar compounds in crude oil, anisole and 1-hexene. The selectivity of rhamnolipid vesicles in solubilizing organic molecules was primarily influenced by polar attraction and steric hindrance, which together determined their solubilization sites within the vesicles. Additionally, the solubilization behavior and properties of five types of amino acids within rhamnolipid vesicles were explored, demonstrating analogous solubilization patterns that correlated with amino acid polarity. These results provide a foundation for optimizing the application of rhamnolipid vesicles, paving the way for potential advancements in drug delivery, environmental remediation, and oil recovery processes.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"384 ","pages":"Article 133925"},"PeriodicalIF":6.7,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759163","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}
引用次数: 0
Temperature-sensitive intelligent gel to prevent coal spontaneous combustion: Large-scale simulation fire extinguishing experimental study
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-12-02 DOI: 10.1016/j.fuel.2024.133812
Lulu Sun , Wenlin Li , Shoulei Duan , Xinwei Lv , Quanlin Shi , Guansheng Qi , Qiming Huang
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