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Maximizing biomass utilization: An integrated strategy for coproducing multiple chemicals

Journal of Energy Chemistry 2025年第1期100卷 180-191页

作者： Byeongchan Ahn Sua Jo Jonggeol Na J.Jay Liu Young-Ju Kim Wangyun Won department of Chemical and Biological engineering Korea University department of Chemical engineering (Integrated process) Kyung Hee University department of Chemical engineering and Materials Science Ewha Womans University department of Chemical engineering Pukyong National University Resources engineering Plant Research department Korea Institute of Geoscience and Mineral Resources

Lignocellulosic biomass is one of the viable solutions to alleviate the global warming. However, the limited utilization of biomass majorly focused on cellulose and hemicellulose restricts the economic and environmental feasibilities. To cope with this issue, we proposed an integrated process of co-producing 1,6-hexanediol（1,6-HDO） with tetrahydrofuran and adipic acid from biomass, referred to as Strategy A. To compare the impacts of lignin upgrading and feedstock, Strategy B, which co-produces tetrahydrofuran alone, and Strategy C, which is the traditional route to produce 1,6-HDO from fossil fuels, were used. Heat networks are also designed to reduce operating costs and indirect carbon emissions due to energy consumption, saving 87% and 83% of the heat and cooling requirements, respectively, in Strategy A. The market competitiveness of Strategy A was evaluated by determining the minimum selling price through techno-economic analysis, and sustainability was thoroughly investigated by quantifying the environmental impacts through both midpoint and endpoint life-cycle assessments（LCAs）.Strategy A was found to be the most favorable both economically（USRDSCHARDOLLAR3,402/ton） and environmentally（-26.9 kg CO2eq.）. This indicates that lignin valorization is not only economically but also environmentally preferred. Finally, changes in economic and environmental feasibilities depending on economic, process, and environmental parameters were investigated using sensitivity and uncertainty analyses. The results of these analyses provide valuable insight into bio-based chemical production.

关键词： Biorefinery Carbon mitigation Climate change Global warming Lignin utilization Bioeconomy

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Deciphering the role of ultra-low-loaded rhodium in NiFe-MIL-53 for superior oxygen evolution reaction

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Journal of Energy Chemistry 2025年第1期100卷 77-86页

作者： Jinzhi Jia Jinhua Zhang Kailu Guo Lanyue Zhang Gening Du Hao You Junfeng Huang Mudong Tu Hua Li Yong Peng Wei Dou Cailing Xu State Key Laboratory of applied Organic Chemistry College of Chemistry and Chemical Engineering School of Materials and Energy Lanzhou University College of Chemistry and Chemical engineering Luoyang Normal University

Designing highly active and stable electrocatalysts of oxygen evolution reaction （OER） is one of the crucial *** this study,a novel OER electrocatalyst,NiFe-MIL-53 modified with ultra-low rhodium（Rh@NiFe-MIL-53）,is successfully prepared via the hydrothermal ***-situ Raman spectroscopy and electrochemical impedance spectroscopy reveal that the doped Rh accelerates the phase transformation of NiFe-MIL-53 and the in-situ formed Rh@NiFeOOH is the actual active *** importantly,the enhanced reversibility of electrochemical reconstruction between NiFeOOH and NiFe（OH）2after doping Rh is beneficial for improving the electrochemical stability of the catalyst.X-ray photoelectron spectroscopy spectra show the strong electronic interaction between single-atom Rh and Ni/Fe in Rh@***,theoretical calculations confirm that the integration of single-atom Rh into the NiFeOOH successfully reduces the band gap,regulates the d-band center （εd）,accelerates the charge transfer,and optimizes the adsorption behavior of oxygen-containing intermediates,thereby lowering the energy barrier of rate-determining ***,the optimized Rh@NiFe-MIL-53 exhibits excellent OER activity （240 mV） with a small Tafel slope of 48.2 mV dec-1and long-term durability (over1270 h at 10 m A cm-2and 110 h at 200 mA cm-2).This work presents a new perspective on designing highly efficient OER electrocatalysts.

关键词： NiFe-MIL-53 Rh Electrochemical reconstruction Catalytic mechanism Oxygen evolution reaction

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A novel solution treatment and aging for powder bed fusion-laser beam Ti-6Al-2Sn-4Zr-6Mo alloy:Microstructural and mechanical characterization

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 414-424页

作者： Gianluca Pirro Alessandra Martucci Alessandro Morri Mariangela Lombardi Lorella Ceschini department of Industrial engineering(DIN) Alma Mater Studiorum-University of BolognaBologna 40136Italy department of applied Science and Technology(DISAT) Politecnico di TorinoTorino TO 10129Italy

Ti-6Al-4Zr-2Sn-6Mo alloy is one of the most recent titanium alloys processed using powder bed fusion-laser beam(PBF-LB)*** alloy has the potential to replace Ti-6Al-4V in automotive and aerospace applications,given its superior mechanical properties,which are approximately 10%higher in terms of ultimate tensile strength(UTS)and yield strength after appropriate heat *** as-built conditions,the alloy is characterized by the presence of soft orthorhombicα″martensite,necessitating a postprocessing heat treatment to decompose this phase and enhance the mechanical properties of the ***,PBFed Ti6246 components undergo an annealing process that transforms theα″martensite into anα-βlamellar *** primary objective of this research was to develop a solution treatment and aging(STA)heat treatment tailored to the unique microstructure produced by the additive manufacturing process to achieve an ultrafine bilamellar microstructure reinforced by precipitation *** study investigated the effects of various solution temperatures in theα-βfield(ranging from 800 to 875℃),cooling media(air and water),and aging time to determine the optimal heat treatment parameters for achieving the desired bilamellar *** each heat treatment condition,differentα-βmicrostructures were found,varying in terms of theα/βratio and the size of the primaryα-phase *** attention was given to how these factors were influenced by increases in solution temperature and how microhardness correlated with the percentage of the metastableβphase present after *** tests were performed on samples subjected to the most promising heat treatment parameters.A comparison with literature data revealed that the optimized STA treatment enhanced hardness and UTS by13%and 23%,respectively,compared with those of the annealed *** surface analyses were conducted to investigate fracture mechanisms.

关键词： powder bed fusion-laser beam titanium alloys heat treatments mechanical properties fractographic analysis

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Dynamic Multi-Graph Spatio-Temporal Graph Traffic Flow Prediction in Bangkok:An Application of a Continuous Convolutional Neural Network

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Computer Modeling in engineering & Sciences 2025年第1期142卷 579-607页

作者： Pongsakon Promsawat Weerapan Sae-dan Marisa Kaewsuwan Weerawat Sudsutad Aphirak Aphithana department of Civil engineering Faculty of EngineeringRamkhamkaeng UniversityBangkok10240Thailand department of Computer engineering Faculty of EngineeringRamkhamkaeng UniversityBangkok10240Thailand department of Statistics Faculty of ScienceRamkhamkaeng UniversityBangkok10240Thailand

The ability to accurately predict urban traffic flows is crucial for optimising city ***,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility *** learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal ***,these models often become overly complex due to the large number of hyper-parameters *** this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction *** comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest *** the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 ***,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer *** Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time *** numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets.

关键词： Graph neural networks convolutional neural network deep learning dynamic multi-graph spatio-temporal

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Few-shot learning for screening 2D Ga2CoS4-x supported single-atom catalysts for hydrogen production

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Journal of Energy Chemistry 2025年第1期100卷 665-673页

作者： Nabil Khossossi Poulumi Dey department of Mechanical engineering (ME) Delft University of Technology

Hydrogen generation and related energy applications heavily rely on the hydrogen evolution reaction（HER）,which faces challenges of slow kinetics and high *** electrocatalysts,particularly single-atom catalysts （SACs） on two-dimensional （2D） materials,are *** study presents a few-shot machine learning （ML） assisted high-throughput screening of 2D septuple-atomic-layer Ga2CoS4-xsupported SACs to predict HER catalytic ***,density functional theory （DFT）calculations showed that 2D Ga2CoS4is inactive for ***,defective Ga2CoS4-x（x=0–0.25）monolayers exhibit excellent HER activity due to surface sulfur vacancies （SVs）,with predicted overpotentials （0–60 mV） comparable to or lower than commercial Pt/C,which typically exhibits an overpotential of around 50 m V in the acidic electrolyte,when the concentration of surface SV is lower than 8.3%.SVs generate spin-polarized states near the Fermi level,making them effective HER *** demonstrate ML-accelerated HER overpotential predictions for all transition metal SACs on 2D *** DFT data from 18 SACs,an ML model with high prediction accuracy and reduced computation time was *** intrinsic descriptor linking SAC atomic properties to HER overpotential was *** study thus provides a framework for screening SACs on 2D materials,enhancing catalyst design.

关键词： Hydrogen production Electrocatalyst 2D material Density functional theory Machine learning Surface sulfur vacancy

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Ru/NiMnB spherical cluster pillar for highly proficient green hydrogen electrocatalyst at high current density

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Journal of Energy Chemistry 2025年第1期100卷 397-408页

作者： Md Ahasan Habib Shusen Lin Mehedi Hasan Joni Sumiya Akter Dristy Rutuja Mandavkar Jae-Hun Jeong Jihoon Lee department of Electronic engineering College of Electronics and Information Kwangwoon University

Advanced OER/HER electrocatalytic alternatives are crucial for the wide adaptation of green hydrogen ***,Ru/NiMnB spherical cluster pillar （SCP）,denoted as Ru/NiMnB,is synthesized using a combination of electro-deposition and hydrothermal *** investigation of Ru doping in the NiMnB matrix revealed significant improvements in electrocatalytic *** Ru/NiMnB SCPs demonstrate superior OER/HER activity with low overpotentials of 150 and 103 mV at 50mA/cm2in 1 M KOH,making them highly competitive with state-of-the-art ***,the Ru/NiMnB SCPs exhibit a low 2-E cell voltage of 2.80 V at ultra-high current density of 2,000 m A/cm2in 1 M KOH,outperforming the standard benchmark electrodes of RuO2||Pt/C,thereby positioning Ru/NiMnB as one of the best bifunctional *** SCPs exhibit exceptional high-current characteristics,stability and corrosion resistance,as evidenced by continuous operation at 1,000 mA/cm2high-current density for over 150 h in 6 M KOH at elevated temperatures under harsh industrial *** a small amount of Ru incorporation significantly enhances the electrocatalytic performances of NiMnB,attributed to increased active sites and improved intrinsic properties such as conductivity,adsorption/desorption capability and reaction ***,Ru/NiMnB SCPs present a promising bi-functional electrode concept for efficient green H2production.

关键词： Advanced electrocatalyst High current Corrosion resistance Industrial requirement

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Data-Driven Healthcare:The Role of Computational Methods in Medical Innovation

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Computer Modeling in engineering & Sciences 2025年第1期142卷 1-48页

作者： Hariharasakthisudhan Ponnarengan Sivakumar Rajendran Vikas Khalkar Gunapriya Devarajan Logesh Kamaraj department of Mechanical engineering Dr.Mahalingam College of Engineering and TechnologyPollachiCoimbatoreTamil Nadu642003India department of Mechanical engineering JKKN College of Engineering and TechnologyKumarapalayamNamakkalTamil Nadu637209India department of Mechanical engineering Gharda Institute of TechnologyLavelMaharashtra415708India department of Electrical and Electronics engineering Sri Eshwar College of EngineeringCoimbatoreTamilnadu641202India department of Mechanical engineering Vel Tech Rangarajan Dr.Sagunthala R&D Institute of Science and TechnologyChennai600062India

The purpose of this review is to explore the intersection of computational engineering and biomedical science,highlighting the transformative potential this convergence holds for innovation in healthcare and medical *** review covers key topics such as computational modelling,bioinformatics,machine learning in medical diagnostics,and the integration of wearable technology for real-time health *** findings indicate that computational models have significantly enhanced the understanding of complex biological systems,while machine learning algorithms have improved the accuracy of disease prediction and *** synergy between bioinformatics and computational techniques has led to breakthroughs in personalized medicine,enabling more precise treatment ***,the integration of wearable devices with advanced computational methods has opened new avenues for continuous health monitoring and early disease *** review emphasizes the need for interdisciplinary collaboration to further advance this *** research should focus on developing more robust and scalable computational models,enhancing data integration techniques,and addressing ethical considerations related to data privacy and *** fostering innovation at the intersection of these disciplines,the potential to revolutionize healthcare delivery and outcomes becomes increasingly attainable.

关键词： Computational models biomedical engineering bioinformatics machine learning wearable technology

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Dynamic stress concentration in an infinitely long cylindrical cavity due to a point spherical source embedded within a fluid-saturated poroelastic formation of infinite extent

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applied Mathematics and Mechanics(English Edition) 2025年第1期46卷 139-156页

作者： H.HOSSEINI O.BALILASHAKI department of Mechanical engineering Faculty of EngineeringGolestan University

The effects of a harmonically exciting monopole source on an infinitely long cylindrical cavity embedded entirely within a fluid-saturated poroelastic formation of infinite extent are examined theoretically. It is assumed that the source is located outside the cavity at a specified distance from the borehole axis. The magnitudes of the hoop and radial stresses beside the pore pressures exerted on the interface and inside the porous medium surrounding the borehole are calculated and discussed. Biot's poroelastic modeling along with three types of boundary conditions for the cylindrical interface including the ideal fluid, empty borehole, and rigid inclusion with a hard boundary is employed for the analysis. Utilizing a proper translational addition theorem for expressing the incident spherical wave in terms of cylindrical wave expansions, the proposed boundary conditions at the interface are satisfied. Stresses are formulated by means of wave potential functions in a three-dimensional(3D) manner. The effects of the frequency and the radial distance between the source and borehole on the induced stresses are examined for the first cylindrical modes over frequency spectra. Two permeability conditions for the interface and three types of soils for the porous formation are considered throughout the analysis. To give an overall outline of the study, a numerical example is presented. The results clearly indicate that the distance is a key parameter and has considerable effects on the induced stress values. In addition, the interface permeability condition and soil characteristics play an important role in determining the dynamic response of the borehole. Finally,the obtained results are compared with the relevant analyses existing in the literature for some limit cases, and good agreement is achieved.

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Targets capture by distributed active swarms via bio-inspired reinforcement learning

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 210-221页

作者： Kun Xu Yue Li Jun Sun Shuyuan Du Xinpeng Di Yuguang Yang Bo Li Institute of Biomechanics and Medical engineering Applied Mechanics Laboratory Department of Engineering MechanicsTsinghua University Institute of Nuclear and New Energy Technology Tsinghua University Shanghai Aerospace Control Technology Institute Shanghai Key Laboratory of Aerospace Intelligent Control Technology College of Automation engineering Nanjing University of Aeronautics and Astronautics

Natural swarms arranged from cells to herds are usually decentralized but display intriguing collective intelligence in coordinating individuals across large scales to efficiently achieve their common goals. Learning from nature may provide new strategies for controlling collective dynamics of synthetic swarms to accomplish specific functions. Here, we present a bioinspired computational framework that steers distributed active swarms to collectively capture and merge targets via reinforcement learning. We exploit collective milling structures of natural herds to cage the targets, and adopt a switching control policy inspired by sperms' chiral dynamics to optimize the trajectories of individuals, through which the active swarms can selforganize to enclose single or multiple distant targets in a dynamical, adaptive and scalable manner. There exists a critical swarm size, beyond which the excessive competition between agents would generate large mechanical forces, leading to capture instability but enabling the transition from short-distance to long-distance merging capture of multiple targets. This work provides physical insights into distributed active swarms and could offer a multilevel, decentralized strategy toward controlling swarm robotics in wide applications such as bio-medical devices, machine immunity, and target clearance.

关键词： swarm intelligence robotics multi-tasks artificial intelligence bionics

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Bandgap characteristics analysis and graded design of a novel metamaterial for flexural wave suppression

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applied Mathematics and Mechanics(English Edition) 2025年第1期46卷 1-24页

作者： Fan YANG Zhaoyang MA Xingming GUO Shanghai Key Laboratory of Mechanics in Energy engineering Shanghai Institute of Applied Mathematics and Mechanics School of Mechanics and Engineering ScienceShanghai University Shanghai Institute of Aircraft Mechanics and Control

A novel elastic metamaterial is proposed with the aim of achieving lowfrequency broad bandgaps and bandgap regulation. The band structure of the proposed metamaterial is calculated based on the Floquet-Bloch theorem, and the boundary modes of each bandgap are analyzed to understand the effects of each component of the unit cell on the bandgap formation. It is found that the metamaterials with a low elastic modulus of ligaments can generate flexural wave bandgaps below 300 Hz. Multi-frequency vibrations can be suppressed through the selective manipulation of bandgaps. The dual-graded design of metamaterials that can significantly improve the bandgap width is proposed based on parametric studies. A new way that can regulate the bandgap is revealed by studying the graded elastic modulus in the substrate. The results demonstrate that the nonlinear gradient of the elastic modulus in the substrate offers better bandgap performance. Based on these analyses, the proposed elastic metamaterials can pave the way for multi-frequency vibration control, low-frequency bandgap broadening, and bandgap tuning.

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