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Ab Initio Design of Ni-Rich Cathode Material with Assistance of Machine Learning for High Energy Lithium-Ion Batteries

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 74-83页

作者： zhang, Xinyu Mu, Daobin Lu, Shijie zhang, Yuanxing zhang, Yuxiang Yang, Zhuolin Zhao, Zhikun Wu, Borong Wu, Feng Beijing Inst Technol Sch Mat Sci & Engn Beijing 100081 Peoples R China

With the widespread use of lithium-ion batteries in electric vehicles, energy storage, and mobile terminals, there is an urgent need to develop cathode materials with specific properties. However, existing material control synthesis routes based on repetitive experiments are often costly and inefficient, which is unsuitable for the broader application of novel materials. The development of machine learning and its combination with materials design offers a potential pathway for optimizing materials. Here, we present a design synthesis paradigm for developing high energy Ni-rich cathodes with thermal/kinetic simulation and propose a coupled image-morphology machine learning model. The paradigm can accurately predict the reaction conditions required for synthesizing cathode precursors with specific morphologies, helping to shorten the experimental duration and costs. After the model-guided design synthesis, cathode materials with different morphological characteristics can be obtained, and the best shows a high discharge capacity of 206 mAh g-1.at 0.1. and 83% capacity retention after 200 cycles. This work provides guidance for designing cathode materials for lithium-ion batteries, which may point the way to a fast and cost-effective direction for controlling the morphology of all types of particles. Existing material-controlled synthesis routes based on repetitive experiments are often costly and inefficient. Therefore, an ab initio design paradigm incorporating machine learning be proposed to achieve rational construction and controlled development of NCM cathode materials, which may indicate a fast and economical direction for controlling the morphology of all types of particles. image

关键词： design digital image lithium-ion batteries machine learning NCM cathode GROWTH MECHANISMS PRECURSORS HYDROXIDE NICKEL MANGANESE

Synthesis of hierarchically porous carbon materials by zinc salts-assisted carbonization of biomass and organic solid wastes

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Particuology 2024年第1期84卷 45-52页

作者： Le-Le zhang Lei Tong Yanwei Ding Wanqun zhang Hai-Wei Liang Hefei National Research Center for Physical Sciences at the Microscale Department of ChemistryUniversity of Science and Technology of ChinaHefei230026China

Hierarchically porous carbons(HPCs)with multimodal pores have attracted considerable attention due to their unique physical and chemical properties and various application potentials in heterogeneous catalysis,environmental treatment,and energy storage and ***,we report a general and simple zinc salts-assisted method for the synthesis of HPCs with varied porosity and chemical func-tionalities by the direct carbonization of diverse biomass and *** the carbonization,zinc salts are thermally decomposed into nanoparticles that serve as in-situ templates to introduce nanopores in *** prepared HPCs exhibit high specific surface areas(up to 2432 m2 g-1.,large pore volumes(up to 4.30 cm^(3)g^(-1.),and broad pore size ***,the zinc salts can be recovered and recycled,supporting the sustainable production of HPCs on large *** prepared HPCs-supported catalysts with atomically dispersed metal sites exhibit promising electrocatalytic performance for the oxygen reduction reaction.

关键词： Hierarchical porous carbon Zinc salts Biomass Wastes Electrocatalysis

Controlling secondary flow in high-lift low-pressure turbine using boundary-layer slot suction

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Chinese Journal of Aeronautics 2024年第3期37卷 21-33页

作者： Xiao QU Liunan LI Yingjie zhang Xingen LU Junqiang ZHU Yanfeng zhang School of Mechanical Engineering Beijing Institute of TechnologyBeijing 100081China Key Laboratory of Light-Duty Gas-Turbine Institute of Engineering ThermophysicsChinese Academy of SciencesBeijing 100190China School of Aeronautics and Astronautics University of Chinese Academy of SciencesBeijing 100190China

The design of high-lift Low-Pressure Turbines(LPTs)causes the separation of the boundary layer on the suction side of the blade and leads to a strong secondary *** present study aims to minimize secondary losses through endwall slot suction and incoming wakes in a front-loaded high-lift LPT cascade with Zweifel of 1.58 under low Reynolds number of *** slotted schemes for the boundary layer of the endwall were designed(Plan A and Plan B),and the effects of suction mass flow on secondary flow were *** underlying physics of the endwall boundary layer of the suction and secondary flow under unsteady wakes was *** results show that slot suction at the endwall boundary layer can significantly suppress the secondary flow by removing low-momentum *** A and B significantly reduced the secondary kinetic energy by 44.2%and 36.9%,respectively,compared with the baseline cascade at the suction mass flow ratios of 1..With an increase in the mass flow ratio of suction,the secondary flow was gradually reduced in both Plans A and *** is more beneficial to control the secondary flow to destroy the intersection of the pressure side and suction side of the horseshoe vortex before it develops into a passage *** unsteady wakes,the combined effects of incoming wakes and endwall boundary layer suction can further suppress the secondary flow at the suction mass flow ratios of 2%for Plan A,because the positive and negative vorticity inside upstream wakes accelerated the mixing of the main flow and secondary flow and thus increased the energy of secondary vortices.

关键词： Low-pressure turbine Secondary flow Flow control Boundary-layer suction Incoming wake

Analysis method and experimental study of ice accumulation detection signal based on Lamb waves

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Chinese Journal of Aeronautics 2024年第8期37卷 388-403页

作者： Yanxin zhang Hongjian zhang Xian YI Binrui WU Xianlei GUAN Jianjun XIONG Key Laboratory of Icing and Anti/De-icing China Aerodynamics Research and Development CenterMianyang 621000China State Key Laboratory of Aerodynamics China Aerodynamics Research and Development CenterMianyang 621000China

A quantitative identification method for in-flight icing has the capability to significantly enhance the safety of aircraft *** guided waves have the unique advantage of detecting icing in a relatively large area,but quantitative identification of ice layers is a *** this paper,a quantitative identification method of ice accumulation based on ultrasonic guided waves is ***,a simulation model for the wave dynamics of piezoelectric coupling in three dimensions is established to analyze the propagation characteristics of Lamb waves in a structure consisting of an aluminum plate and an ice *** wavelet transform method is utilized to extract the Time of Flight(ToF)or Time of Delay(ToD)of S_(0)/B_(1. mode waves,which serves as a characteristic parameter to precisely determine and assess the level of ice ***,an experimental system is developed to evaluate the feasibility of Lamb waves-based icing real-time detection in the presence of spray ***,a combination of the Hampel median filter and the moving average filter is developed to analyze ToF/ToD *** simulation results reveal a positive correlation between geometric dimensions(length,width,thickness)of the ice layer and ToF/ToD of B1.mode waves,indicating their potential as indicators for quantifying ice *** results of real-time icing detection indicate that ToF/ToD will reach greater peak values with the growth of the arbitrary-shaped ice layer until saturation to effectively predict the simulation *** study lays a foundation for the practical application of quantitative icing detection via ultrasonic guided waves.

关键词： Ice Ice accumulation Ultrasonic sensor Ultrasonic guided wave Lamb wave Wavelet transform

Permeable and robust polymer-silica hybrid armor on cell catalyst for sustainable biomanufacturing

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Particuology 2024年第9期92卷 106-112页

作者： Yiran Cheng Zhenhua Wu Boyu zhang Jiaxu zhang Jiafu Shi Zhongyi Jiang School of Environmental Science and Engineering Tianjin UniversityTianjin300072China Key Laboratory for Green Chemical Technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin300072China

Inactivated cell catalysis is one of several central techniques in green biomanufacturing ***,the instability and leakage of enzymes in inactivated cell severely restrict the practical applications of inactivated cell *** armor on the surface of inactivated cells affords a feasible and effective strategy to enhance the stability of cells while commonly lowering the ***,polymer-silica hybrid armor(PSHA)is directly generated on the surface of enzyme-containing *** branched structure of PEI enables higher porosity of cell@PSHA,exhibiting 1.52-fold enhancement in substrate permeability by contrast with cell@silica armor(SA).The electrostatic interactions(NH_(3)^(+)with O^(−))and hydrogen bonding(N⋯H or O⋯H)interactions between structural units enables higher stability of cell@PSHA,showing 3.1.-fold elevation in Young's modulus compared with cell@*** a result,the cell@PSHA can catalyze continuous conversion of starch to tagatose for 1. batches over 969 h,with an average yield of 77.76 g L^(−1..

关键词： Biomanufacturing Wholecell catalysis Polymer-silica hybrid armor Tagatose production Starch conversion

A Web-like Three-dimensional Binder for Silicon Anode in Lithium-ion Batteries

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Energy & Environmental Materials 2024年第1期7卷 21-27页

作者： Liyuan Li Tao Li Yifan Sha Baozeng Ren Lan zhang Suojiang zhang CAS Key Laboratory of Green Process and Engineering Beijing Key Laboratory of Ionic Liquids Clean ProcessState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering Zhengzhou UniversityZhengzhou 450001China Langfang Green Industrial Technology Center Langfang 065001China Henan Key Laboratory of Energy Storage Materials and Processes Zhengzhou Institute of Emerging Industrial TechnologyZhengzhou 450003China

Si anode is of paramount importance for advanced energy-dense lithium-ion batteries(LIBs).However,the large volume change as well as stress generates during its lithiation-delithiation process poses a great challenge to the long-term cycling and hindering its *** this work,a composite binder is prepared with a soft component,guar gum(GG),and a rigid linear polymer,anionic polyacrylamide(APAM).Rich hydroxy,carboxyl,and amide groups on the polymer chains not only enable intermolecular crosslinking to form a web-like binder,A2G1.but also realize strong chemical binding as well as physical encapsulating to Si *** resultant electrode shows limited thickness change of merely 9%on lithiation and almost recovers its original thickness on *** demonstrates high reversible capacity of 21.4.3 mAh g^(-1.after 1.0 cycles at a current density of 1.00 mA g^(-1.,and in constant capacity(1.00 mAh g^(-1.)test,it also shows a long life of 392 ***,this soft-hard combining web-like binder illustrates its great potential in the future applications.

关键词： anionic polyacrylamide lithium-ion batteries Si anode thickness change web-like binder

Initial precursor reaction mechanism of CVD-HfC coating based on density functional theory

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Chinese Journal of Aeronautics 2024年第7期37卷 511-521页

作者： Yunzhou LIN Yulei zhang Yanqin FU Jian zhang Jing’an KONG Ruicong CHEN State Key Laboratory of Solidification Processing Carbon/Carbon Composites Research CenterNorthwestern Polytechnical UniversityXi’an 710072China Henan Key Laboratory of High Performance Carbon Fiber Reinforced Composites Carbon Matrix Composites Research InstituteHenan Academy of SciencesZhengzhou 450046China

Recently,the preparation of ultra-high temperature HfC ceramic coating has gained significant attention,particularly through the application of the HfCl_(4)-CH_(4)-H_(2)-Ar system via Chemical Vapor Deposition(CVD),which has been found widely applied to C/C ***,an analysis of the reactions that occur in the initial stage of the CVD-HfC coating process is presented using Density Functional Theory(DFT)and Transition State Theory(TST)at the B3LYP/Lanl2DZ *** results reveal that HfCl4 can only cleave to produce hypochlorite,which will further react with methyl to synthesize intermediates to form *** to the analysis of the energy barrier and reaction constant,HfCl preferentially reacts with methyl groups to form complex adsorptive intermediates at 1.73 *** a C—Hf bond production energy of 21..8 kcal/mol(1.kcal=4.1. kJ),the reaction rate constant of HfCl+CH is calculated to be 2.1.×1.^(-1.) cm^(3)/s at 1.73 ***,both the simulation and experimental results exhibit that the upward trend of reaction rate constants with temperature is also consistent with the deposition rate,indicating that the growth curve of the reaction rate constants tends to flatten *** proposed reaction model of the precursor’s decomposition and reconstruction during deposition process has significant implication for the process guidance.

关键词： Carbon composite HfC coating Chemical vapor deposition Density functional theory Precursor reaction mechanism

High strength mullite-bond SiC porous ceramics fabricated by digital light processing

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Journal of Advanced Ceramics 2024年第1期13卷 53-62页

作者： Jian Sun Jingde zhang Xu zhang Zihe Li Jianzhang Li Sijie Wei Weibin zhang Weili Wang Guifang Han Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJinan 250061China Key Laboratory of Special Functional Aggregated Materials Ministry of EducationShandong UniversityJinan 250100China Materials and Structures Research Centre Department of Mechanical EngineeringUniversity of BathBath BA27AYUK National Engineering Research Centre of Ceramic Matrix Composite Manufacture Technology Xi’an Golden Mountain Ceramic Composites Co.Ltd.Xi’an 710118China School of Physics and Materials Science Changji UniversityChangji 831100China

Fabricating SiC ceramics via the digital light processing(DLP)technology is of great challenge due to strong light absorption and high refractive index of deep-colored SiC powders,which highly differ from those of resin,and thus significantly affect the curing performance of the photosensitive SiC *** this paper,a thin silicon oxide(SiO_(2))layer was in-situ formed on the surface of SiC powders by pre-oxidation *** method was proven to effectively improve the curing ability of SiC *** SiC photosensitive slurry was fabricated with solid content of 55 vol%and viscosity of 7.77 Pa·s(shear rate of 30 s^(−1.).The curing thickness was 50μm with exposure time of only 5 ***,a well-designed sintering additive was added to completely convert low-strength SiO_(2) into mullite reinforcement during *** mullite-bond SiC ceramics were successfully *** flexural strength of SiC ceramics sintered at 1.50℃in air reached 97.6 MPa with porosity of 39.2 vol%,as high as those prepared by spark plasma sintering(SPS)techniques.

关键词： digital light processing(DLP) SiC ceramics pre-oxidation mullite-bond SiC mechanical properties

Enrichment and reconfiguration of titanium-bearing phase in vortex smelting reduction process of vanadium-titanium magnetite

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Journal of Iron and Steel Research International 2024年第7期31卷 1582-1589页

作者： Yong-chao Han Zhi-he Dou Rui zhang Ting-an zhang Shuai Fang Key Laboratory for Ecological Metallurgy of Multimetallic Ores(Ministry of Education) Shenyang 110819LiaoningChina School of Metallurgy Northeastern UniversityShenyang 110819LiaoningChina

To comprehensively utilize the low-iron high-vanadium-titanium magnetite,a new method of vortex smelting reduction of vanadium-titanium magnetite was proposed,and the enrichment and reconstitution regularity of Ti-bearing phases in the slag was investigated through X-ray fluorescence spectrometry,X-ray photoelectron spectroscopy,X-ray diffraction analysis,and optical *** phase diagram revealed that the preferential crystallization of MgTi_(2)O_(5) can be achieved by adjusting the CaO,MgO,and TiO_(2) contents of *** predominant Ti-bearing phases in the slag obtained from the reduction process are MgxTi_(3_x)O_(5)(0≤x≤1.and CaTiO_(3).FeTiO_(3) is present at carbon-iron ratio(CR)=1.3,while MgTi_(2)O4 and TiC are formed at CR=*** enrichment of TiO_(2) in the slag increases first and then decreases as the CR increases,and at CR=1.1.the enrichment of TiO_(2) in the slag reaches 51.3 wt.%.Additionally,the concentrations of MgxTi_(3_x)O_(5)(0≤x≤1.and CaTiO_(3) in the slag,along with the grain width of MgxTi_(3_x)O_(5)(0≤x≤1.,decrease with the increase in CR.

关键词： Vanadium-titanium magnetite Vortex smelting reduction Phase reconfiguration TiO_(2)enrichment