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High-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng Bai Yi Li Yabo Xie Qiancheng Chen Xin Zhang Jian-Rong Li Beijing Key Laboratory for Green Catalysis and Separation and Department of Chemical engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks High-throughput screening Machine learning Explainable model CO_(2)cycloaddition

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Stretchable All-Small-Molecule Organic Solar Cells Enabled by Polymer Elastomer Confinement

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Chinese Journal of Polymer Science 2025年第2期43卷 271-277页

作者： Chen-Yi Zhang Yu-Qiang Liu Hong-Xiang Li Xin-Yue Cui Zheng-Dong Wei Yue-Heng Liu Ming-Hua Li An-Dong Zhang Pei Cheng Zhi-Shan Bo college of Textiles&Clothing State Key Laboratory of Bio-fibers and Eco-textilesQingdao UniversityQingdao266071China State Key Laboratory of Polymer materials engineering College of Polymer Science and EngineeringSichuan UniversityChengdu610065China college of materials Science and engineering Qingdao UniversityQingdao266071China Beijing Key Laboratory of Energy Conversion and Storage materials College of ChemistryBeijing Normal UniversityBeijing100875China

Intrinsic stretchability is a promising attribute of polymer organic solar cells(OSCs).However,rigid molecular blocks typically exhibit poor tensile properties,rendering polymers vulnerable to mechanical *** this study,we introduce a different approach utilizing all-small-molecule donors and acceptors to fabricate stretchable *** elastomer,styrene-b-ethylene-butylene-styrene(SEBS),was embedded to modulate film crystallization and *** effectively confines the growth process of donors and acceptors,leading to enhancement of the crystallization quality,thus contributing to enhanced device ***,SEBS can absorb and release mechanical stress during stretching,thereby preventing mechanical degradation of donors and *** mechanical properties of the OSCs were significantly improved by the incorporation of ***,the crack-onset strain increased from 1.03% to 5.99% with SEBS *** findings present a straightforward strategy for achieving stretchable OSCs using all small molecules,offering a different perspective for realizing stretchable devices.

关键词： All-small-molecule Organic solar cells Elastomer Stretchability Flexibility

Reversible Li plating regulation on graphite anode through a barium sulfate nanofibers-based dielectric separator for fast charging and high-safety lithium-ion battery

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Journal of Energy Chemistry 2025年第2期101卷 511-523页

作者： Yaxin Zhang Long Cheng Ying-Jie Zhu Jin Wu Han-Ping Yu Sida Xie Dandan Li Zhaohui Wang Heng Li State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics Chinese Academy of Sciences college of materials Science and engineering Hunan University Center of materials Science and Optoelectronics engineering University of Chinese Academy of Sciences

Poor Li plating reversibility and high thermal runaway risks are key challenges for fast charging lithiumion batteries with graphite ***,a dielectric and fire-resistant separator based on hybrid nanofibers of barium sulfate（BS） and bacterial cellulose（BC） is developed to synchronously enhance the battery's fast charging and thermal-safety *** regulation mechanism of the dielectric BS/BC separator in enhancing the Li+ion transport and Li plating reversibility is revealed.（1） The Max-Wagner polarization electric field of the dielectric BS/BC separator can accelerate the desolvation of solvated Li+ions,enhancing their transport kinetics.（2） Moreover,due to the charge balancing effect,the dielectric BS/BC separator homogenizes the electric field/Li+ion flux at the graphite anode-separator interface,facilitating uniform Li plating and suppressing Li dendrite ***,the fast-charge graphite anode with the BS/BC separator shows higher Coulombic efficiency（99.0% vs.96.9%） and longer cycling lifespan（100 cycles vs.59 cycles） than that with the polypropylene（PP） separator in the constantlithiation cycling test at 2 mA *** high-loading LiFePO4(15.5 mg cm-2)//graphite(7.5 mg cm-2) full cell with the BS/BC separator exhibits excellent fast charging performance,retaining 70% of its capacity after 500 cycles at a high rate of 2C,which is significantly better than that of the cell with the PP separator（retaining only 27% of its capacity after 500 cycles）.More importantly,the thermally stable BS/BC separator effectively elevates the critical temperature and reduces the heat release rate during thermal runaway,thereby significantly enhancing the battery's safety.

关键词： Fast charging Graphite anode Ion transport Lithium-ion battery Separator

Crevice corrosion of reinforcing steel in carbonated simulated concrete pore solutions contaminated by chloride

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Journal of Iron and Steel Research International 2025年第1期32卷 293-311页

作者： Peng-peng Wu Yuan-pei Gong Shao-hua Zhang Yue-zhong Zhang Bao-sheng Liu Guang-ling Song college of materials Science and engineering Taiyuan University of Science and TechnologyTaiyuan030024ShanxiChina college of Chemical engineering and Technology Taiyuan University of Science and TechnologyTaiyuan030024ShanxiChina Department of Ocean Science and engineering Southern University of Science and TechnologyShenzhen518055GuangdongChina School of mechanical and Mining engineering Centre for Advanced Materials Processing and Manufacturing(AMPAM)The University of QueenslandSt LuciaQLD4072Australia State Key Laboratory of Physical Chemistry of Solid Surfaces Xiamen UniversityXiamen361005FujianChina

The crevice corrosion of the reinforcing steel in the carbonated simulated concrete pore solutions(SCPSs)containing 0.04 mol/L chloride was *** comparison,the steel without crevice covered on its surface was also *** showed that the crevice corrosion in the uncarbonated SCPS was not triggered and the steel remained passivity by suppressing the anodic dissolution in the crevice *** SCPS was carbonated to have pH values of 10.5 and 11.5,the crevice corrosion was easier to be activated than the widely reported pitting corrosion owing to the rapid oxygen depletion within the crevice,but the crevice corrosion damage might be alleviated to a certain extent due to the relative compact surface film formed inside the *** further carbonation led to the activation dissolution of both the crevice interior and exterior,causing the more serious corrosion *** process of the crevice corrosion was systematically analyzed by combining the electrochemical measurement results and Evens polarization diagram.

关键词： Crevice corrosion Reinforcing steel Carbonation Electrochemical test Rust Evens polarization diagram

Charge polarity inversion and zincophilicity improvement for chitosan separator towards durable aqueous zinc-ion batteries

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Journal of Energy Chemistry 2025年第2期101卷 110-119页

作者： Jiaqi Yu Bo Liu Hong Ma Zehua Fan Xiang Han Qinghua Tian Jizhang Chen Co-Innovation Center of Efficient Processing and Utilization of Forest Resources College of Materials Science and Engineering Nanjing Forestry University college of Mathematics and Physics Jinggangshan University Key Laboratory of Surface & Interface Science of Polymer materials of Zhejiang Province School of Chemistry and Chemical Engineering Zhejiang Sci-Tech University

Aqueous zinc-ion batteries encounter enormous challenges such as Zn dendrites and parasitic *** modification is a highly effective strategy to address these *** the advantages of low cost,nontoxicity,biodegradability,good film-forming ability,superior hydro phi licity,and rich functional groups,chitosan is an ideal matrix for constructing ***,the presence of positive charges within chitosan in weakly acidic electrolytes is unfavorable for dendrite ***,Schiff base reaction is introduced to modify chitosan matrix,transforming its charge polarity from positive to ***,NbN with excellent zincophilicity is coated onto chitosan matrix,forming a Janus separator with low thickness of 19 μm and considerably improved mechanical *** resultant separator can promote the transport of Zn2+ions while triggering a repulsive shielding effect against anions,therefore dramatically enhancing Zn2+ion transfer number from 0.28 to *** separator can also facilitate desolvation process,improve exchange current density,restrict two-dimensional Zn2+ion diffusion,and enhance electrochemical kinetics,contributing to significantly inhibited dendrite growth,by-product formation,and hydrogen ***,stable and reversible Zn stripping/plating process is enabled for over 2500 h at 2 mA cm-2and 2 mAh *** great rate capability and excellent cyclability can be achieved for full batteries even under harsh *** work provides new insights into separator design for Zn-based batteries.

关键词： Aqueous zinc-ion batteries Charge polarity regulation Chitosan utilization Dendrite inhibition Separator modification

Fabrication and fracture behaviors of the continuous brittle fiber reinforced tungsten composites fabricated via field-assisted sintering technology

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Tungsten 2025年第1期7卷 172-182页

作者： Rui Shu Yi-Ran Mao Jan W. Coenen Alexis Terra Stephan Sch?nen Johann Riesch Christian Linsmeier Christoph Broeckmann Juelich Research Center Institute of Energy and Climate Research Plasma Physics (IEK-4) Partner in the Trilateral Euregio Cluster Institute of materials Applications in mechanical engineering (IWM) RWTH Aachen University Department of Nuclear engineering & engineering Physics University of Wisconsin Madison Central Institute of engineering Electronics and Analytics Engineering and Technology (ZEA-1) Juelich Research Center Max Planck Institute for Plasma Physics Institute of materials Applications in mechanical engineering IWM RWTH Aachen University

Tungsten（W） is a promising candidate material for the plasma-facing components in future fusion ***,it has issues regarding the intrinsic brittleness as well as operational *** fiber reinforced tungsten（W_f/W） composites overcome these issues by using extrinsic toughening *** to neutron irradiation and high-temperature recrystallization during fusion operation,the ductility of the fibers may degrade over a long period of ***,it is necessary to investigate the fracture behavior of W_f/W composites with brittle *** the present work,the tungsten fibers were embrittled by ***,the continuous brittle W_f/W composite with yttrium oxide（Y2O3） interface was fabricated by the field-assisted sintering technology *** microstructure of the prepared W_f/W composites was *** fracture behavior and toughening mechanisms were discussed in detail based on the experimental results of 3-point bending tests and the corresponding finite element *** composites show a pseudo-ductile fracture *** are hindered and deflected by the de-bonded fiber-matrix *** extrinsic toughening mechanisms of interface de-bonding,crack bridging,and fiber pull-out are *** indicates the reinforcement concept still works even though all components in the W_f/W are brittle.

关键词： Field-assisted sintering technology (FAST) Fracture behavior Interface Numerical simulation Wf/W composites

Low dielectric loss in vanadium-based zircon ceramics via high-entropy strategy

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Journal of Advanced Ceramics 2025年第1期14卷 151-161页

作者： Yuheng Zhang Huaicheng Xiang Xiaoyu Wu Yang Zhou Ying Tang Liang Fang college of Physics and Electronic Information engineering Guilin University of TechnologyGuilin 541004China Guangxi Universities Key Laboratory of Non-Ferrous Metal Oxide Electronic Functional materials and Devices Guangxi Key Laboratory of Optical and Electronic Materials and DevicesCollege of Materials Science and EngineeringGuilin University of TechnologyGuilin 541004China

Zircon ceramics have potential applications in next-generation wireless communication because of their low permittivity and adjustable temperature coefficient at microwave ***,the vast challenge of realizing ultralow dielectric loss still ***,we propose a high-entropy strategy to enhance the bonding of the A-site dodecahedron in zircon and design(Nd0.2Eu0.2Y0.2Ho0.2Yb0.2)VO4 ceramics with a high quality factor(high Q×f,that is,low dielectric loss).The(Nd0.2Eu0.2Y0.2Ho0.2Yb0.2)VO4 high-entropy ceramics,which belong to the tetragonal zircon structure with the I41/amd space group,exhibit a low relative permittivity(εr=11.55),a negative temperature coefficient of resonant frequency(τf=−37.3 ppm/℃),and a high Q×f of 76,400 GHz(at 12.31 GHz).The high Q×f value can be attributed to the high chemical bond strength and structural ***,the relationship between the crystal structure and the microwave dielectric properties of(Nd0.2Eu0.2Y0.2Ho0.2Yb0.2)VO4 high-entropy ceramics was analyzed through high resolution transmission electron microscopy(HRTEM),Raman spectroscopy,far-infrared reflection spectroscopy,and chemical bond *** work provides an effective avenue for designing microwave dielectric materials with low loss to meet the demands of passive components.

关键词： high-entropy ceramics vanadium-based zircon microwavedielectric properties low dielectric loss chemical bond characteristics

Unlocking the stable interface in aqueous zinc-ion battery with multifunctional xylose-based electrolyte additives

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Journal of Energy Chemistry 2025年第1期100卷 770-778页

作者： Xiaoqin Li Jian Xiang Lu Qiu Xiaohan Chen Yinkun Zhao Yujue Wang Qu Yue Taotao Gao Wenlong Liu Dan Xiao Zhaoyu Jin Panpan Li Institute for Advanced Study Chengdu UniversityChengdu 610106SichuanChina School of mechanical engineering Chengdu UniversityChengdu 610106SichuanChina college of Food and Biological engineering Chengdu UniversityChengdu 610106SichuanChina Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina college of materials Science and engineering Sichuan UniversityChengdu 610065SichuanChina

The growth of dendrites and the side reactions occurring at the Zn anode pose significant challenges to the commercialization of aqueous Zn-ion batteries(AZIBs). These challenges arise from the inherent conflict between mass transfer and electrochemical kinetics. In this study, we propose the use of a multifunctional electrolyte additive based on the xylose(Xylo) molecule to address these issues by modulating the solvation structure and electrode/electrolyte interface, thereby stabilizing the Zn anode. The introduction of the additive alters the solvation structure, creating steric hindrance that impedes charge transfer and then reduces electrochemical kinetics. Furthermore, in-situ analyses demonstrate that the reconstructed electrode/electrolyte interface facilitates stable and rapid Zn^(2+)ion migration and suppresses corrosion and hydrogen evolution reactions. As a result, symmetric cells incorporating the Xylo additive exhibit significantly enhanced reversibility during the Zn plating/stripping process, with an impressively long lifespan of up to 1986 h, compared to cells using pure ZnSO4electrolyte. When combined with a polyaniline cathode, the full cells demonstrate improved capacity and long-term cyclic stability. This work offers an effective direction for improving the stability of Zn anode via electrolyte design, as well as highperformance AZIBs.

关键词： Aqueous Zn-ion battery Electrolyte additive Solvation structure Electrode/electrolyte interface Zn anode

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Wind Turbine Composite Blades:A Critical Review of Aeroelastic Modeling and Vibration Control

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Fluid Dynamics & materials Processing 2025年第1期21卷 1-36页

作者： Tingrui Liu Qinghu Cui Dan Xu college of mechanical&Electronic engineering Shandong University of Science&TechnologyQingdao266590China School of mechanical&Automotive engineering Liaocheng UniversityLiaocheng252059China

With the gradual increase in the size and flexibility of composite blades in large wind turbines,problems related toaeroelastic instability and blade vibration are becoming increasingly more *** their impact on thelifespan of wind turbines,these subjects have become important topics in turbine blade *** this article,firstaspects related to the aeroelastic(structural and aerodynamic)modeling of large wind turbine blades are ***,two main methods for blade vibration control are outlined(passive control and active control),including the case of composite *** improvement schemes are proposed accordingly,with a specialfocus on the industry’s outstanding suppression scheme for stall-induced nonlinear flutter and a new high-frequencymicro-vibration control ***,future research directions are indicated based on existingresearch.

关键词： Aeroelastic instability vibration control composite blade stall-induced nonlinear flutter high-frequency microvibration