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Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu national Engineering Research center for Integrated Utilization of Salt Lake resource East China University of Science and TechnologyShanghai 200237China Joint International Laboratory for Potassium and Lithium Strategic resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

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Simulation and analysis of the long-term impacts of 1.5°C global climate pledges on China's land systems

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Science China Earth Sciences 2025年

作者： Jiaying LV Changqing SONG Yifan GAO Sijing YE Peichao GAO State Key Laboratory of Earth Surface Processes and resource Ecology Beijing Normal University center for GeoData and Analysis Beijing Normal University

Global warming has become a shared issue for humanity. At the 26th Conference of the Parties to the United Nations Framework Convention on Climate Change in 2021, participating countries reached climate pledges aimed at making more proactive contributions to limit the global average temperature rise within 1.5°C by 2100. Land system changes are significant responses of land to climate change. As one of the contracting parties, China has proposed climate targets such as carbon peaking and carbon neutrality goals in recent years to support the global pledges of limiting global warming to1.5°C, which will profoundly impact China's future land system changes. This study focuses on China as the study area,produces data with a thematic resolution of 27 types of land systems, integrates the output of various land types by the Global Change Assessment Model(GCAM) into four categories of land service demand, and combines these with the improved CLUMondo model to simulate China's land system changes in 2100 under a 1.5°C global warming scenario and a reference scenario without updated emission reduction measures. The conclusions of this study are as follows:(1) The method of integrating the GCAM and improved CLUMondo model demonstrates high validation accuracy in simulating China's land system changes, effectively predicting the changes.(2) Under the 1.5°C global warming scenario, the quality of ecosystems related to mountains, water, forests, farmland, lakes, and grasslands in China improved. The areas of shrubland, wetland, and forest are projected to increase by 185%, 79%, and 33%, respectively, with low-density shrubland, high-density wetland, and high-density forest showing the most significant increases.(3) Compared with the reference scenario, the 1.5°C climate pledges drive greater changes in future land systems, with wetland and forest area growth levels exceeding those of the reference scenario by 20% and 10%, respectively. Notably, the changes in cropland, grasslan

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Approach from the laboratory to the field: New strategies in the control of mosquito-borne infectious diseases

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Science China Life Sciences 2025年第1期68卷 303-305页

作者： Ziqian Xu Lianpan Dai Jun Liu national Key Laboratory of Intelligent Tracking and Forecasting for Infectious Diseases (NITFID) National Institute for Viral Disease Control and PreventionChinese Center for Disease Control and Prevention CAS Key Laboratory of Pathogen Microbiology and Immunology Institute of MicrobiologyChinese Academy of Sciences

Vector-borne viruses, transmitted among humans and animal hosts through bites of vectors such as mosquitoes and ticks,pose a great and ongoing threat to public health and biosafety(Yang et al., 2022).Among them, dengue virus-induced epidemics, have dramatically increased worldwide in recent decades. The report released by the World Health Organization(WHO) at the end of 2023 showed that dengue epidemic globally surged in2023, with the number of reported cases nearing a historical peak.

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A surface engineering strategy for the stabilization of zinc metal anodes with montmorillonite layers toward long-life rechargeable aqueous zinc ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 94-105页

作者： Wenbo Wang Ruifeng Xu Xu Zhang Peiyu Wang Bao Yang Bingjun Yang Juan Yang Kailimai Su Pengjun Ma Yanan Deng Xianfeng Fan Wanjun Chen Key Laboratory for Electronic Materials College of Electrical Engineering Northwest Minzu University resource Chemistry and Energy Materials Research center State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences University of Chinese Academy of Sciences Institute for Materials and Processes School of Engineering University of Edinburgh

Rechargeable aqueous zinc-ion batteries （AZIBs） exhibit appreciable potential in the domain of electrochemical energy ***,there are serious challenges for AZIBs,for instance zinc dendrite growth,hydrogen evolution reaction （HER）,and corrosion side ***,we propose a surface engineering modification strategy for coating the montmorillonite （MMT） layer onto the surface of the Zn anode to tackle these issues,thereby achieving high cycling stability for rechargeable *** results reveal that the MMT layer on the surface of the Zn anode is able to provide ordered zincophilic channels for zinc ions migration,facilitating the reaction kinetics of zinc *** functional theory（DFT） calculations and water contact angle （CA） tests prove that MMT@Zn anode exhibits superior adsorption capacity for Zn2+and better hydrophobicity than the bare Zn anode,thereby achieving excellent cycling ***,the MMT@Zn||MMT@Zn symmetric cell holds the stable cycling over 5600 h at 0.5 mA cm-2and 0.125 m A h cm-2,even exceeding 1800 h long cycling under harsh conditions of 5 m A cm-2and 1.25 m A h *** MMT@Zn||V2O5full cell reaches over 3000 cycles at 2 A g-1with excellent rate ***,this surface engineering modification strategy for enhancing the electrochemical performance of AZIBs represents a promising application.

关键词： Hydrogen evolution reaction

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Depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 335-345页

作者： Feng Zhang Chenyang Zhang Linlin Wu Wei Sun Hongliang Zhang Jianhua Chen Yong Pei Songjiang Li Engineering Research center of Ministry of Education for Carbon Emission Reduction in Metal resource Exploitation and Utilization Hunan International Joint Research Center for Efficient and Clean Utilization of Critical Metal Mineral ResourcesSchool of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083China State Key Laboratory of Mineral Processing Beijing General Research Institute of Mining&MetallurgyBeijing 100160China Hunan Provincial Key Laboratory of Micro&Nano Materials Interfaces Science College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China School of resources Environment and MaterialsGuangxi UniversityNanning 530004China Department of Chemistry Xiangtan UniversityXiangtan 411105China China Railway resource Group Co.Ltd Beijing 102300China

The depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite still lacked in-depth ***,the depression mechanism of sulfite ions on sphalerite and Pb^(2+)activated sphalerite in the flotation separation of galena from sphalerite was further systematically investigated with experiments and density functional theory(DFT)*** X-ray photoelectric spectroscopy(XPS)results,DFT calculation results,and frontier molecular orbital analysis indicated that sulfite ions were difficult to be adsorbed on sphalerite surface,suggesting that sulfite ions achieved depression effects on sphalerite through other non-adsorption ***,the oxygen content in the surface of sphalerite treated with sulfite ions in creased,which enhanced the hydrophilicity of the sphalerite and further increased the difference in hydrophilicity between sphalerite and ***,sulfite ions were chelated with lead ions to form PbSO_(3)in *** hydrophilic PbSO_(3)was more easily adsorbed on sphalerite than *** interaction between sulfite ions and lead ions could effectively inhibit the activation of *** addition the UV spectrum showed that after adding sulfite ions,the peak of perxanthate in the sphalerite treated xanthate solution was significantly stronger than that in the galena with xanthate solution,indicating that xanthate interacted more readily with sulfite ions and oxygen mo lecules within the sphalerite system,leading to the formation of ***,sulfite ions hardly depressed the flotation of ga lena and could promote the flotation of galena to some *** study deepened the understanding of the depression mechanism o sulfite ions on sphalerite and Pb^(2+)activated sphalerite.

关键词： sphalerite galena sulfite ion density functional theory depression mechanism

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Deciphering Water Oxidation Catalysts:The Dominant Role of Surface Chemistry over Reconstruction Degree in Activity Promotion

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Nano-Micro Letters 2025年第3期17卷 340-354页

作者： Li An Jianyi Li Yuanmiao Sun Jiamin Zhu Justin Zhu Yeow Seow Hong Zhang Nan Zhang Pinxian Xi * Zhichuan JXu Chun‑Hua Yan State Key Laboratory of Applied Organic Chemistry Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu ProvinceFrontiers Science Center for Rare IsotopesCollege of Chemistry and Chemical EngineeringLanzhou UniversityLanzhou 730000People’s Republic of China School of Materials Science and Engineering Nanyang Technological UniversitySingapore 639798Singapore Faculty of Materials Science and Energy Engineering Institute of Technology for Carbon NeutralityShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055People’s Republic of China Key Laboratory of Electromagnetic Materials and Devices National Center for International Research On Photoelectric and Energy MaterialsSchool of Materials and EnergyElectron Microscopy CenterYunnan UniversityKunming 650091People’s Republic of China State Key Laboratory of Baiyunobo Rare Earth resource Researches and Comprehensive Utilization Baotou Research Institute of Rare EarthsBaotou 014030People’s Republic of China Beijing national Laboratory for Molecular Sciences State Key Laboratory of Rare Earth Materials Chemistry and ApplicationsPKU‑HKU Joint Laboratory in Rare Earth Materials and Bioinorganic ChemistryPeking UniversityBeijing 100871People’s Republic of China

Water splitting hinges crucially on the availability of electrocatalysts for the oxygen evolution *** surface reconstruction has been widely observed in perovskite catalysts,and the reconstruction degree has been often correlated with the activity ***,a systematic study on the roles of Fe substitution in activation of perovskite LaNiO_(3)is *** substituting Fe content influences both current change tendency and surface reconstruction ***_(0.9)Fe_(0.1)O_(3)is found exhibiting a volcano-peak intrinsic activity in both pristine and reconstructed among all substituted perovskites in the LaNi_(1-x)Fe_(x)O_(3)(x=0.00,0.10,0.25,0.50,0.75,1.00)*** reconstructed LaNi_(0.9)Fe_(0.1)O_(3)shows a higher intrinsic activity than most reported NiFe-based ***,density functional theory calculations reveal that Fe substitution can lower the O 2p level,which thus stabilize lattice oxygen in LaNi0.9Fe0.1O3 and ensure its long-term ***,it is vital interesting that activity of the reconstructed catalysts relied more on the surface chemistry rather than the reconstruction *** effect of Fe on the degree of surface reconstruction of the perovskite is decoupled from that on its activity enhancement after surface *** finding showcases the importance to customize the surface chemistry of reconstructed catalysts for water oxidation.

关键词： Oxygen evolution reaction Perovskite oxides Doping Activation and reconstruction

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InNi alloy-induced interface effect promoting the parallel electron transfer: improved photothermal catalytic CO2 hydrogenation

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Science China Chemistry 2025年

作者： Haoyu Zhang Yuhang Li Yu Nie Xinyu Dou Haodong Ji Xin Tan Jinhua Ye Tao Yu School of Chemical Engineering and Technology Tianjin University Eco-environment and resource Efficiency Research Laboratory School of Environment and Energy Peking University Shenzhen Graduate School School of Environmental Science and Engineering Tianjin University Advanced Catalytic Materials Research center School of Materials Science and Engineering Tianjin University Research center for Solar Driven Carbon Neutrality Hebei University

Photothermal catalytic CO2hydrogenation is an effective means of utilizing carbon ***,it is severely limited in terms of kinetics and ***,it is necessary to meticulously design catalysts to solve this ***,a sandwich structured NiO@InNi/In2O3is designed to intrinsically regulate the direction of photogenerated carriers transfer,resulting in a CO yield of 42.97 mmol g-1h-1(1290.3μmol h-1) with a selectivity near to 100%.InNi alloy favors the collection of photogenerated carriers by the parallel way and enhancement of the adsorption and activation of *** grown on the surface of InNi alloy not only improves the adsorption of H2and provides sufficient H+for the reaction,but also makes InNi alloy more stable during the reaction *** photothermal effect caused by In2O3accelerates the transfer of photogenerated carriers and increases the surface temperature of the catalyst,thereby synergistically promoting the reaction from a kinetic *** work ameliorates the kinetic and thermodynamic limitations of the photothermal catalytic CO2hydrogenation process through rationally designing the electron transfer direction of the sandwich structured catalysts to parallel way.

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Smart Gas Sensors:Recent Developments and Future Prospective

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Nano-Micro Letters 2025年第3期17卷 55-86页

作者： Boyang Zong Shufang Wu Yuehong Yang Qiuju Li Tian Tao Shun Mao College of Environmental Science and Engineering Biomedical Multidisciplinary Innovation Research InstituteShanghai East HospitalState Key Laboratory of Pollution Control and Resource ReuseTongji University1239 Siping RoadShanghai 200092People’s Republic of China Shanghai Institute of Pollution Control and Ecological Security Shanghai 200092People’s Republic of China Microbiome Medicine center Department of Laboratory MedicineZhujiang HospitalSouthern Medical UniversityGuangzhou 510280People’s Republic of China

Gas sensor is an indispensable part of modern society withwide applications in environmental monitoring,healthcare,food industry,public safety,*** the development of sensor technology,wireless communication,smart monitoring terminal,cloud storage/computing technology,and artificial intelligence,smart gas sensors represent the future of gassensing due to their merits of real-time multifunctional monitoring,earlywarning function,and intelligent and automated *** electronicand optoelectronic gas sensors have been developed for high-performancesmart gas *** the development of smart terminals and the maturityof integrated technology,flexible and wearable gas sensors play an increasingrole in gas *** review highlights recent advances of smart gassensors in diverse *** structural components and fundamentalprinciples of electronic and optoelectronic gas sensors are described,andflexible and wearable gas sensor devices are ***,sensorarray with artificial intelligence algorithms and smart gas sensors in“Internet of Things”paradigm are ***,the challengesand perspectives of smart gas sensors are discussed regarding the future need of gas sensors for smart city and healthy living.

关键词： Smart gas sensor Electronic sensor Optoelectronic sensor Flexible and wearable sensor Artificial intelligence

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Establishment of a Reverse Genetic System of Severe Fever with Thrombocytopenia Syndrome virus Based on a C4 Strain

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Virologica Sinica 2021年第5期36卷 958-967页

作者： Mingyue Xu Bo Wang Fei Deng Hualin Wang Manli Wang Zhihong Hu Jia Liu State Key Laboratory of Virology and national virus resource center Wuhan Institute of VirologyCenter for Biosafety Mega-ScienceChinese Academy of SciencesWuhan 430071China University of the Chinese Academy of Sciences Beijing 100049China

Severe fever with thrombocytopenia syndrome virus(SFTSV)is an emerging tick-borne bunyavirus that causes hemorrhagic fever-like disease(SFTS)in humans with a case fatality rate up to 30%.To date,the molecular biology involved in SFTSV infection remains *** are seven major genotypes of SFTSV(C1-C4 and J1-J3)and previously a reverse genetic system was established on a C3 strain of ***,we reported successfully establishment of a reverse genetics system based on a SFTSV C4 ***,we obtained the 5’-and 3’-terminal untranslated region(UTR)sequences of the Large(L),Medium(M)and Small(S)segments of a laboratory-adapted SFTSV C4 strain through rapid amplification of cDNA ends analysis,and developed functional T7 polymerase-based L-,M-and S-segment minigenome ***,fulllength cDNA clones were constructed and infectious SFTSV were recovered from co-transfected *** infectivity,growth kinetics,and viral protein expression profile of the rescued virus were compared with the laboratory-adapted *** formation assay showed that the size and morphology of the foci formed by the rescued SFTSV were indistinguishable with the laboratory-adapted ***,one-step growth curve and nucleoprotein expression analyses revealed the rescued virus replicated less efficiently than the laboratory-adapted *** analysis indicated that the difference may be due to the mutations in the laboratory-adapted strain which are more prone to cell *** results help us to understand the molecular biology of SFTSV,and provide a useful tool for developing vaccines and antivirals against SFTS.

关键词： Bunyavirus Severe fever with thrombocytopenia syndrome virus(SFTSV) Minigenome Reverse genetic system T7 polymerase C4 strain

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Formation mechanism of deep natural hydrogen in the Sichuan Basin

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Science China Earth Sciences 2025年

作者： Xiaomei WANG Kun HE Chunlong YANG Hao XIE Xiaobo WANG Yitong LYU Linfeng XIE Shuichang ZHANG Research Institute of Petroleum Exploration & Development PetroChina Key Laboratory of Petroleum Geochemistry China National Petroleum Corporation International center for Isotope Effects Research School of Earth Science and Engineering Nanjing University

As a potential renewable and clean energy source,the distribution and exploration prospects of natural hydrogen have garnered widespread ***,the limitations in understanding the formation mechanisms and accumulation patterns of underground natural hydrogen have significantly constrained its efficient exploration and *** study reports H2content and isotopes in natural gas from deep formations in sedimentary basins through geochemical analysis of 58 conventional gas samples from the Sinian to Triassic strata in the central Sichuan *** discovered that H2content in deep natural gas in central Sichuan generally exceeds 0.1%,with a maximum of 1.6%,and hydrogen isotopes (δ2HH2) range from-850‰to-586‰.Analysis of the geological conditions,hydrogen generation mechanisms,and isotope fractionation characteristics in the study area confirms that microbial fermentation or in-situ organic matter cracking are not effective pathways for deep *** with helium content and isotope analysis of the natural gas,it is inferred that the volcanic basement in the central Sichuan area is the potential source rock for natural H2in the Sinian to Triassic ***,H2originates from the radiolysis of water and hydrothermal reactions of Fe（II） in the basement ***,a diffusion fractionation model reveals significant isotope fractionation during the migration and accumulation of deep H2into sedimentary reservoirs,which lead to anomalously light δ2HH2in deep natural gas in central *** indicates that the underground natural hydrogen accumulation is in a long-term dynamic process,with simultaneous H2accumulation and dissipation in the gas *** research not only elucidates the formation mechanism of deep H2but also provides insights for the resource potential of natural hydrogen in sedimentary basins.

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