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Synergistic enhancement of alkaline hydrogen evolution reaction by role of Ni-Fe LDH introducing frustrated Lewis pairs via vacancy-engineered

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Chinese Chemical Letters 2025年第3期36卷 512-516页

作者： Mianfeng Li Haozhi Wang Zijun Yang Zexiang Yin Yuan Liu Yingmei Bian Yang Wang Xuerong Zheng Yida Deng State Key Laboratory of Marine Resource Utilization in South China Sea School of Materials Science and EngineeringHainan UniversityHaikou 570228China Tianjin Key Laboratory of Composite and Functional Materials Key Laboratory of Advanced Ceramics and Machining Technology(Ministry of Education)School of Materials Science and EngineeringTianjin UniversityTianjin 300072China

The alkaline hydrogen evolution reaction(HER)is a crucial process for sustainable hydrogen production,yet it requires efficient and stable electrocatalysts to overcome the high activation energy *** article discusses a novel strategy for enhancing the performance of Ni-Fe layered double hydroxide(Ni-Fe LDH)in the alkaline HER by modifying it with a frustrated Lewis acid-base pair(FLP)constructed through vacancy *** study found that the modified Ni-Fe LDH exhibited improved alkaline HER *** functional theory(DFT)calculations demonstrate that the introduction of FLP can activate water and protons more efficiently than monometallic sites,thus reducing the alkaline HER energy barrier and *** HER under alkaline conditions,the Volmer step involves an additional hydrolysis dissociation compared to acidic conditions,which is one of the factors contributing to the slow reaction *** paper demonstrates that FLPs can alter the rate-determining step in alkaline HER from the Volmer step to a step with a lower energy barrier,more suitable for hydrogen *** work provides new insights into the role of FLPs in regulating the mechanism and kinetics of HER and opens a new direction for the design and optimization of LDH-based and other electrocatalysts.

关键词： Ni-Fe LDH Frustrated Lewis acid-base pair Density functional theory The ab initio molecular dynamics The alkaline hydrogen evolution reaction

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Data quantity governance for machine learning in materials science

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National science Review 2023年第7期10卷 234-250页

作者： Yue Liu Zhengwei Yang Xinxin Zou Shuchang Ma Dahui Liu Maxim Avdeev Siqi Shi School of Computer Engineering and Science Shanghai University Shanghai Engineering Research Center of Intelligent Computing System Australian Nuclear Science and Technology Organisation School of Chemistry The University of Sydney State Key Laboratory of Advanced Special Steel School of Materials Science and Engineering Shanghai University Materials Genome Institute Shanghai University

Data-driven machine learning(ML) is widely employed in the analysis of materials structure-activity relationships,performance optimization and materials design due to its superior ability to reveal latent data patterns and make accurate ***,because of the laborious process of materials data acquisition,ML models encounter the issue of the mismatch between a high dimension of feature space and a small sample size(for traditional ML models) or the mismatch between model parameters and sample size(for deep-learning models),usually resulting in terrible ***,we review the efforts for tackling this issue via feature reduction,sample augmentation and specific ML approaches,and show that the balance between the number of samples and features or model parameters should attract great attention during data quantity *** this,we propose a synergistic data quantity governance flow with the incorporation of materials domain *** summarizing the approaches to incorporating materials domain knowledge into the process of ML,we provide examples of incorporating domain knowledge into governance schemes to demonstrate the advantages of the approach and *** work paves the way for obtaining the required high-quality data to accelerate materials design and discovery based on ML.

关键词： machine learning data governance data quantity materials science

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Prediction of the thermal conductivity of Mg–Al–La alloys by CALPHAD method

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International Journal of Minerals,Metallurgy and Materials 2024年第1期31卷 129-137页

作者： Hongxia Li Wenjun Xu Yufei Zhang Shenglan Yang Lijun Zhang Bin Liu Qun Luo Qian Li State Key Laboratory of Advanced Special Steels&Shanghai Key Laboratory of Advanced Ferrometallurgy&School of Materials Science and Engineering Shanghai UniversityShanghai 200444China National Engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China College of Materials Science and Engineering Chongqing UniversityChongqing 400044China National Key Laboratory of Advanced Casting Technologies Chongqing UniversityChongqing 400044China

Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al *** accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal ***,databases for predicting temperature-and composition-dependent thermal conductivities must be *** this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were *** influence of the second phase(s) and Al solid solubility on thermal conductivity was *** results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La *** degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal *** the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)*** a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental *** established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.

关键词： magnesium alloy thermal conductivity thermodynamic calculations materials computation

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Janus structure design of polyimide composite foam for absorption-dominated EMI shielding and thermal insulation

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材料科学技术（英文版） 2025年第3期206卷 317-326页

作者： Ruixing Hao Yaqi Yang Peiyou He Yaqing Liu Guizhe Zhao Hongji Duan College of Materials Science and Engineering North University of ChinaTaiyuan 030051China College of Materials Science and Engineering North University of ChinaTaiyuan 030051China State Key Laboratory of Polymer Materials Engineering Sichuan UniversityChengdu 610065China

In the present work,by virtue of the synergistic and independent effects of Janus structure,an asymmet-ric nickel-chain/multiwall carbon nanotube/polyimide(Ni/MWCNTs/PI)composite foam with absorption-dominated electromagnetic interference(EMI)shielding and thermal insulation performances was suc-cessfully fabricated through an ordered casting and directional freeze-drying ***-soluble polyamic acid(PAA)was chosen to match the oriented freeze-drying method to acquire oriented pores,and the thermal imidization process from PAA to PI exactly eliminated the interface of the multilayered *** controlling the electro-magnetic gradient and propagation path of the incident microwaves in the MWCNT/PI and Ni/PI layers,the Pl composite foam exhibited an efficient EMI SE of 55.8 dB in the X-band with extremely low reflection characteristics(R=0.22).The asymmetric conductive net-work also greatly preserved the thermal insulation properties of *** thermal conductivity(TC)of the Ni/MWCNT/PI composite foam was as low as 0.032 W/(m K).In addition,owing to the elimination of MWCNT/PI and Ni/PI interfaces during the thermal imidization process,the composite foam showed satisfactory compressive *** fabricated PI composite foam could provide reliable electromag-netic protection in complex applications and withstand high temperatures,which has great potential in cutting-edge applications such as advanced aircraft.

关键词： Electromagnetic interference shielding(EMI) Thermal insulation Polyimide Janus structure Low reflection

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Observing eddy dye patches induced by shear instabilities in the surf zone on a plane beach

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Acta Oceanologica Sinica 2024年第3期43卷 15-29页

作者： Chunping Ren Nannan Fu Chong Yu Yuchuan Bai Kezhao Fang State Key Laboratory of Hydraulic Engineering Simulation and Safety Tianjin UniversityTianjin 300072China College of Water Resource Science and Engineering Taiyuan University of TechnologyTaiyuan 030024China State Key Laboratory of Coastal and Offshore Engineering Dalian University of TechnologyDalian 116024China

The effects of surf zone eddy generated by alongshore currents on the deformation and transport of dye are still poorly understood,and related tracer release experiments are ***,a tracer release laboratory experiment was conducted under monochromatic,unidirectional incident waves with a large incident angle(30°)on a plane beach with a 1:100 slope in a large wave basin.A charge-coupled device suspended above the basin recorded the dye patch *** evolution of eddy dye patch was observed and the transport and diffusion were analyzed based on the collected ***,a linear instability numerical model was adopted to calculate the perturbation velocity field at the initial *** observation and image processing results show that surf zone eddy patches occurred and were separated from the original dye *** numerical analysis results demonstrate that the structure of the perturbation velocity field is consistent with the experimental observations,and that the ejection of eddy patches shoreward or offshore may be ascribed to the double vortex.

关键词： surf zone tracer release experiment evolution of eddy patch shear instability of alongshore currents

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Incommensurate modulated structure and its influence on the martensitic transformation temperature span of single phase multielement Ni-Cu-Co-Mn-Ga two-way shape memory single crystals

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材料科学技术（英文版） 2025年第5期208卷 230-240页

作者： Qijjia Yu Yang Liu Chen Si Wenjia Wang Jiaxi Meng Jingmin Wang Jinghua Liu Chengbao Jiang Key Laboratory of Advanced Aerospace Materials and Performance(Ministry of Education) School of Materials Science and EngineeringBeihang UniversityBeijing 100191PR China Center of Microstructure Science Frontier Institute of Science and TechnologyState Key Laboratory for Mechanical Behavior of MaterialsXi'an Jiaotong UniversityXi'an 710049PR China

Significant two-way shape memory effect(TWSME)was achieved in single crystals of single-phase mul-tielement Ni42-xCu8CoxMn37Ga13(8 ≤ x ≤ 12)alloys by performing thermomechanical ***,anomalous dependence of the martensitic transformation temperature span on Co content was *** training,quite a narrow temperature span of the martensitic transformation,nearly independent of the Co content,was observed in all single *** training the temperature span was still narrow for 8 ≤ x ≤ 10.9 but was obviously expanded for 10.9＜x ≤ ***-resolution transmission electron microscopy revealed that at the atomic scale,there exists incommensurate modulated structure in the single phase single crystals,as evidenced by nonperiodic satellite spots in the selected area electronic diffraction ***,the modulated wave vector of the satellite spots was increased by higher Co *** first principal calculations it was considered that the incommensurate modulated structure originates from the formation of Co-Co *** training arrays of ordered dislocations with the same Burgers vector were introduced for 8 ≤ x ≤ 10.9 but the network of dislocations was formed for 10.9＜x ≤ *** on analysis of transmission electron microscopy,geometric phase,thermody-namics,and Landau theory,it was considered that the austenite/martensite phase interface was pinned by the network of dislocations,expanding the temperature span of the martensitic *** work supplies new insights for understanding the microstructure and martensitic transformation of Ni-Mn-Ga-based alloys.

关键词： Martensitic transformation Incommensurate modulated structure Temperature span Dislocation Two-way shape memory effect

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Ag anchored mesoporous carbon hollow sphere in Cellulose nanofibers/MXene composite films for high-performance electromagnetic interference shielding

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Nano Materials science 2025年第1期7卷 65-73页

作者： Wenting Tao Wenqin Shao Meng Ma Si Chen Yanqin Shi Huiwen He Yulu Zhu Xu Wang College of Materials Science and Engineering Zhejiang Key Laboratory of Plastic Modification and Processing TechnologyZhejiang University of TechnologyHangzhou310014PR China State Key Laboratory of Polymer Materials Engineering Sichuan UniversityChengdu610065PR China

The increasingly serious electromagnetic(EM)radiation and related pollution effects have gradually attracted people's attention in the information ***,it's crucial to develop adaptive shielding materials with minimum EM waves(EMW)*** this paper,Ag nanoparticles loaded mesoporous carbon hollow spheres(MCHS@Ag)were synthesized by chemical reduction method,and cellulose nanofibers(CNF)/MXene/MCHS@Ag homogeneous composites were *** total EM interference shielding efficiency(SET)of CNF/MXene/MCHS@Ag composite film was 32.83 dB(at 12.4 GHz),and the absorption effectiveness(SEA)was improved to 26.6 dB,which was 63.1%and 195.5%higher than that of CNF/MXene/MCHS composite *** low dielectric property of MCHS effectively optimized the impedance matching between the composites and *** hollow porous structure prolonged the transmission path of EMW and increased the absorption loss of the *** the same time,Ag nanoparticles located the MCHS were helpful to construct the internal conductive path overcoming the damage of the conductive property caused by the low dielectric of *** research adopts a straightforward method to construct a lightweight,pliable,and mesoporous composites for EMI shielding,which serves a crucial role in the current era of severe EM pollution.

关键词： EMI shielding Porous structure Low reflection Film Ag anchored

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Spontaneous ignition of corrugated cardboard under dynamic high radiant flux

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Defence Technology（防务技术） 2024年第10期40卷 65-77页

作者： Liu Liu Yan Gu Hong Yang Xing Wang Yang Zhou Xiaogan Dai Yong Han Shanggang Wen Ming Li Congmei Lin Changgen Feng Fei Tang Yushi Wen Institute of Chemical Materials China Academy of Engineering PhysicsMianyang 621999China State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China State Key Laboratory of Fire Science University of Science and Technology of ChinaHefei 230026China Institute of Applied Physics and Computational Mathematics China Academy of Engineering PhysicsBeijing 100088China

Understanding the response of solid combustibles under high radiant fluxes is critical in predicting the thermal damage from extreme *** the more moderate radiant fluxes in conventional hydrocarbon fires,extreme events such as strong explosion,concentrated sunlight and directed energy can generate dynamic radiant fluxes at the MW/m^(2) level,creating a unique threat to *** study investigates the pyrolysis and spontaneous ignition behaviors of corrugated cardboard by using both experimental and numerical methods,under 10-cm dynamic high radiant fluxes ranging from 0.2 to 1.25 MW/m^(2) for 10 *** spontaneous ignition process at dynamic high radiant fluxes was recorded and *** ignition modes were found at the critical radiant flux of 0.4 MW/m^(2),namely hot-gas spontaneous ignition and hot-residue piloted *** latter is not the focus of this paper due to its extremely small probability of *** research reveals that the increase in flux intensity induces shorter delay times for both pyrolysis and ignition,lower ignition energy density,along with a corresponding rise in the critical mass flux and surface temperature at ignition *** simulation results are generally aligned with the experimental findings,despite some divergences may be attributed to model simplifications and parameter *** work contributes to a deeper insight into material behavior under extreme radiation,with valuable implications for fire safety and hazard assessment.

关键词： Extreme radiation Fire safety Corrugated cardboard Pyrolysis Ignition temperature

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Chiral polymer micro/nano-objects: evolving preparation strategies in heterogeneous polymerization

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science China Chemistry 2025年第5期68卷 1779-1793页

作者： Dongdong Liu Jinyan Zhao Xi Zhao Shengyu Shi Shi Li Yan Wang Qingping Song Xiaoxiao Cheng Wei Zhang School of Chemical and Environmental Engineering Anhui Polytechnic University State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Jiangsu Engineering Laboratory of Novel Functional Polymeric MaterialsSuzhou Key Laboratory of Macromolecular Design and Precision SynthesisCollege of ChemistryChemical Engineering and Materials ScienceSoochow University

Chirality is a fundamental geometric property prevalent in nature, spanning from biomolecules to macroscopic structures. This review explores the rapidly evolving field of chiral polymer micro/nano-objects, which are increasingly applied in chiral recognition, asymmetric catalysis, and circularly polarized luminescence. Conventional heterogeneous polymerization techniques—such as emulsion, precipitation, dispersion, and suspension polymerizations—have emerged as powerful methods for preparing these chiral micro/nano-objects. Additionally, the polymerization-induced chiral self-assembly strategy based on living heterogeneous polymerization has attracted attention for its efficiency and versatility in producing well-defined chiral polymer assemblies with tunable morphologies. This review summarizes recent advances in these preparation strategies, emphasizing the importance of heterogeneous polymerization in developing chiral polymer materials with enhanced optical and functional properties.

关键词： chirality chiral polymers heterogeneous polymerization polymerization-induced chiral self-assembly

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Modeling and control of a rigid-flexible coupling robot for narrow space manipulations

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science China(Technological sciences) 2025年第2期68卷 136-152页

作者： Kuangda CHEN Huan ZHAO Jiexin ZHANG Mei FENG Yiwei WANG Jinliang WANG Han DING State Key Laboratory of Intelligent Manufacturing Equipment and Technology Huazhong University of Science and TechnologyWuhan 430074China Key Laboratory of CNC Equipment Reliability Ministry of EducationJilin UniversityChangchun 130021China School of Medical Equipment Science and Engineering Huazhong University of Science and TechnologyWuhan 430074China

Narrow space manipulations are crucial for equipment maintenance,as they eliminate the need for disassembly,thus reducing costs and increasing ***-driven flexible robots possess exceptional capabilities in maneuvering through narrow spaces,thanks to their interaction compliance and distal ***,their inherent low stiffness causes a decline in the location accuracy of the robot and could even lead to manipulation *** address this challenge,this paper proposes a novel type of rigid-flexible coupling robot,which increases the stiffness of the robot while ensuring the reachability within a narrow *** achieve high-accuracy location in a narrow space,kinematic and control methods are ***,the robot forward kinematics are uniformly represented,and the closed-form inverse kinematics solution is ***,in cases where the robot's structure fails to align with Pieper's solution,a two-stage search strategy is utilized to solve the inverse kinematics,resulting in a high success rate of 99.1%.Based on the proposed kinematics,a rigid-dominated control method is then proposed to facilitate localization and pose alignment of target objects in narrow *** practical comparative experiments show that the proposed robot has the capability of high accuracy control in narrow spaces.

关键词： narrow space manipulation rigid-flexible coupling robot kinematics rigid-dominated control

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