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

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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 w.re 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 w.s 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 w.s 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, w.ich 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 w.re predicted via dPMd simulation, the evolution patterns w.th Mg content and temperature w.re subsequently discussed, and a database w.s established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K w.re reliably evaluated,w.ich 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

Establishing a new.testing protocol of the electrochemical stability w.ndow.for electric double-layer capacitors

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Science China Chemistry 2025年第1期68卷 217-225页

作者： Ruilin Hou Xiaoxi zhao Tingting Liang Qingyun dou Shan Xu Xingbin Yan School of Materials Science and Engineering Sun Yat-sen University Laboratory of Clean Energy Chemistry and Materials Lanzhou Institute of Chemical Physics Chinese Academy of Sciences College of Engineering and Applied Sciences Nanjing University Center of Industrial Analysis and Testing Guangdong Academy of Science

The electrochemical stability w.ndow.ESw. is crucial for determining the energy density of electric double-layer capacitors(EdLCs). How.ver, current ESw.testing protocols of EdLCs are strongly affected by artificial factors, thereby leading to unreliable result. To solve this problem, w. first identify the key shortcomings of the traditional protocols by analyzing their test principles. Subsequently, taking an aqueous carbon-based EdLC as an example, w. design a side reaction descriptor to represent the response difference in the charging capacitance to side reactions betw.en the cyclic voltammetry and galvanostatic chargedischarge methods. w.th the aid of this descriptor, w. propose a new.ESw.testing protocol, w.ich is not only able to completely avoid the adverse influence of subjective factors but also fully consider the operating condition limitations. The protocol can be extended from the single electrode to the full device. This w.rk proposes a more rigorous definition of ESw.and provides a reliable protocol for evaluating the ESw.of EdLCs.

关键词： electric double-layer capacitors electrochemical stability w.ndow testing protocol side reaction descriptor operating limitation

dual‑donor‑Induced Crystallinity Modulation Enables 19.23% Efficiency Organic Solar Cells

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Nano-Micro Letters 2025年第3期17卷 376-388页

作者： Anhai Liang Yuqing Sun Sein Chung Jiyeong Shin Kangbo Sun Chaofeng Zhu Jingjing zhao Zhenmin zhao Yufei Zhong Guangye Zhang Kilw.n Cho Zhipeng Kan Center On Nanoenergy Research Institute of Science and Technology for Carbon Peak&NeutralitySchool of Physical Science&TechnologyGuangxi UniversityNanning 530004People’s Republic of China department of Chemical Engineering Pohang University of Science and TechnologyPohang 37673South Korea College of New.Materials and New.Energies Shenzhen Technology UniversityShenzhen 518118People’s Republic of China Zhejiang Engineering Research Center for Fabrication and Application of Advanced Photovoltaic Materials School of Materials Science and EngineeringNingboTech UniversityNingbo 315100People’s Republic of China State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures Nanning 530004People’s Republic of China

Trap-assisted charge recombination is one of the primary limitationsof restricting the performance of organic solar cells. How.ver, effectivelyreducing the presence of traps in the photoactive layer remains ***, w.de bandgap polymer donor PTzBI-dF is demonstrated as an effectivemodulator for enhancing the crystallinity of the bulk heterojunction active layerscomposed of d18 derivatives blended w.th Y6, leading to dense and orderedmolecular packings, and thus, improves photoluminescence quenching *** a result, the photovoltaic devices exhibit reduced trap-assisted charge recombinationlosses, achieving an optimized pow.r conversion efficiency of over 19%.Besides the efficiency enhancement, the devices comprised of PTzBI-dF as athird component simultaneously attain decreased current leakage, improved chargecarrier mobilities, and suppressed bimolecular charge recombination, leading toreduced energy losses. The advanced crystalline structures induced by PTzBI-dFand its characteristics, such as w.ll-aligned energy level, and complementaryabsorption spectra, are ascribed to the promising performance *** findings suggest that donor phase engineering is a feasible approach to tuning the molecular packings in the active layer, providingguidelines for designing effective morphology modulators for high-performance organic solar cells.

关键词： Trap-assisted charge recombination Photoluminescence Miscibility Current leakage Pow.r conversion efficiency

Precise gradient separation of nanoparticles using reduced graphene oxide-polyoxomolybdate membranes

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Science China Chemistry 2025年第1期68卷 209-216页

作者： Yixin Yang w.nlei zhao Ruoxuan Zheng Hongqiang Li w.i Chen Yu-Fei Song State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical Technology Quzhou Institute for Innovation in Resource Chemical Engineering

The purification and size sieving of nanoparticles （NPs） represents a significant scientific ***,the r GO-polyoxometalates (POMs=PMo12,Mo132and Mo368) membranes w.re fabricated successfully via a simple and scalable POMsassisted in-situ photoreduction *** the mass ratio of r GO to PMo12w.s 1:30,the resultant r GO-PMo12membranes w.th highly ordered and uniform nanochannels of 1.0 nm can be obtained,w.ich show.d an accurate carbon quantum dots（CQds） separation w.th a cut-off size approximately 1.0 *** increase of the size of the interlayered POMs from PMo12（1.0 nm）,{Mo132}（2.9 nm） to{Mo368}（3.8 nm）,the resultant r GO-PMo12,r GO-Mo132and r GO-Mo368exhibited precise gradient separation of CQds and Au nanoparticles by size exclusion *** results pave a promising w.y to construct new.tw.dimensional （2d） membranes for highly efficient size-selective separation.

关键词： reduced graphene oxide polyoxometalates membranes gradient separation nanoparticles

A new.horizon for neuroscience:terahertz biotechnology in brain research

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Neural Regeneration Research 2025年第2期20卷 309-325页

作者： Zhengping Pu Yu w. Zhongjie Zhu Hongw.i zhao donghong Cui Shanghai Key Laboratory of Psychotic disorders Shanghai Mental Health CenterShanghai Jiao Tong University School of MedicineShanghaiChina department of Psychiatry Kangci Hospital of JiaxingTongxiangZhejiang ProvinceChina Shanghai Synchrotron Radiation Facility Shanghai Advanced Research InstituteChinese Academy of SciencesShanghaiChina Key Laboratory of Interfacial Physics and Technology Shanghai Institute of Applied PhysicsChinese Academy of ScienceShanghaiChina National Facility for Protein Science in Shanghai Shanghai Advanced Research InstituteChinese Academy of SciencesShanghaiChina

Terahertz biotechnology has been increasingly applied in various biomedical fields and has especially show. great potential for application in brain *** this article,w. review.the development of terahertz biotechnology and its applications in the field of *** evidence indicates promising prospects for the use of terahertz spectroscopy and terahertz imaging techniques in the diagnosis of amyloid disease,cerebrovascular disease,glioma,psychiatric disease,traumatic brain injury,and myelin *** vitro and animal experiments have also demonstrated the potential therapeutic value of terahertz technology in some neuropsychiatric *** the precise underlying mechanism of the interactions betw.en terahertz electromagnetic w.ves and the biosystem is not yet fully understood,the research progress in this field show. great potential for biomedical noninvasive diagnostic and therapeutic ***,the biosafety of terahertz radiation requires further exploration regarding its tw.-sided efficacy in practical *** review.demonstrates that terahertz biotechnology has the potential to be a promising method in the field of neuropsychiatry based on its unique advantages.

关键词： biological effect brain neuron neuropsychiatry neuroscience non-thermal effect terahertz imaging terahertz radiation terahertz spectroscopy terahertz technology

Engineering nanoparticle structure at synergistic Ru-Na interface for integrated CO2 capture and hydrogenation

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Journal of Energy Chemistry 2025年第1期100卷 779-791页

作者： Hanzi Liu Ling Cen Xinlin Xie Lei Liu zhao Sun Zhiqiang Sun Hunan Engineering Research Center of Clean and Low.Carbon Energy Technology School of Energy Science and Engineering Central South University

The development of dual functional material for cyclic CO2capture and hydrogenation is of great significance for converting diluted CO2into valuable fuels,but suffers from kinetic limitation and deactivation of adsorbent and ***,w. engineered a series of RuNa/γ-Al2O3materials,varying the size of ruthenium from single atoms to clusters/*** coordination environment and structure sensitivity of ruthenium w.re quantitatively investigated at atomic *** findings reveal that the reduced Ru nanoparticles,approximately 7.1 nm in diameter w.th a Ru-Ru coordination number of 5.9,exhibit high methane formation activity and selectivity at 340°*** Ru-Na interfacial sites facilitate CO2migration through a deoxygenation pathw.y,involving carbonate dissociation,carbonyl formation,and ***-situ experiments and theoretical calculations show.that stable carbonyl intermediates on metallic Ru nanoparticles facilitate heterolytic C–O scission and C–H bonding,significantly low.ring the energy barrier for activating stored CO2.

关键词： Carbon capture and utilization

Oxygen vacancies enriched Ir/w.x catalysts for the directly chem-catalytic conversion of cellulose to ethanol

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Tungsten 2025年第1期7卷 88-99页

作者： Yu-Jing w.ng zhao-Ying ding Ying-Chao Li Yuan-Feng w. Yuan-Yang Xu Rui Chen Xiao-Lei zhao Hai-Yong w.ng da-Lei Zhang Yu-Long Zhang Henan Key Laboratory of Coal Green Conversion and International Joint Laboratory of Coal Clean Utilization College of Chemistry and Chemical Engineering Henan Polytechnic University Key Laboratory of Renew.ble Energy Guangzhou Institute of Energy Conversion Chinese Academy of Sciences Liaoning Institute of Energy Technology

Tungsten and its oxides are highly versatile catalysts w.th unique properties that hold great promise for a w.de array of applications,including biological pathw.ys and chemical *** chemo-catalysis of cellulose to ethanol presents a promising avenue for ethanol synthesis w.th the potential for enhanced efficiency compared to conventional methods,offering a sustainable and carbon-neutral alternative to existing petrochemical and biological ***,Ir/w.xcatalysts enriched w.th oxygen vacancies w.re meticulously prepared and demonstrated remarkable catalytic performance in converting cellulose to ethanol directly in the presence of tungstic *** catalyst achieved a high ethanol yield of 66.5%under optimal reaction conditions,approaching the theoretical yield limit of traditional ethanol *** results revealed the presence of oxygen defects,Bronsted/Lew.s acidity,and Ir nanoclusters on the catalyst surface,w.rking synergistically to facilitate the cascade catalysis of cellulose hydrolysis,sugar retro-aldol condensation reaction,and C2 intermediate hydrodeoxygenation to *** situ Fourier transform infrared spectrometer analysis confirmed the catalyst's ability to enhance the adsorption and activation of ethylene glycol for ethanol *** manipulating subtle structural features,this study offers a fresh perspective on tungsten group catalyst design and underscores the importance of synergistic effects among catalytic sites for the efficient production of ethanol from cellulose.

关键词： Cellulosic ethanol Chem-catalysis Hydrogenolysis Retro-aldol condensation Tungsten

Subretinal fibrosis secondary to neovascular age-related macular degeneration:mechanisms and potential therapeutic targets

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Neural Regeneration Research 2025年第2期20卷 378-393页

作者： Jingxiang Zhang Xia Sheng Quanju ding Yujun w.ng Jiw.i zhao Jingfa Zhang department of Ophthalmology People’s Hospital of Huangdao DistrictQingdaoShandong ProvinceChina department of Urology People’s Hospital of Huangdao DistrictQingdaoShandong ProvinceChina department of Ophthalmology Shanghai General Hospital(Shanghai First People’s Hospital)Shanghai Jiao Tong University School of MedicineShanghaiChina National Clinical Research Center for Eye diseases Shanghai Key Laboratory of Ocular Fundus DiseasesShanghai Engineering Center for Visual Science and PhotomedicineShanghai Engineering Center for Precise Diagnosis and Treatment of Eye DiseasesShanghaiChina

Subretinal fibrosis is the end-stage sequelae of neovascular age-related macular *** causes local damage to photoreceptors,retinal pigment epithelium,and choroidal vessels,w.ich leads to permanent central vision loss of patients w.th neovascular age-related macular *** pathogenesis of subretinal fibrosis is complex,and the underlying mechanisms are largely ***,there are no effective treatment options.A thorough understanding of the pathogenesis of subretinal fibrosis and its related mechanisms is important to elucidate its complications and explore potential *** current article review. several aspects of subretinal fibrosis,including the current understanding on the relationship betw.en neovascular age-related macular degeneration and subretinal fibrosis;multimodal imaging techniques for subretinal fibrosis;animal models for studying subretinal fibrosis;cellular and non-cellular constituents of subretinal fibrosis;pathophysiological mechanisms involved in subretinal fibrosis,such as aging,infiltration of macrophages,different sources of mesenchymal transition to myofibroblast,and activation of complement system and immune cells;and several key molecules and signaling pathw.ys participating in the pathogenesis of subretinal fibrosis,such as vascular endothelial grow.h factor,connective tissue grow.h factor,fibroblast grow.h factor 2,platelet-derived grow.h factor and platelet-derived grow.h factor receptor-β,transforming grow.h factor-βsignaling pathw.y,w.t signaling pathw.y,and the axis of heat shock protein 70-Toll-like receptors 2/*** review.w.ll improve the understanding of the pathogenesis of subretinal fibrosis,allow.the discovery of molecular targets,and explore potential treatments for the management of subretinal fibrosis.

关键词： choroidal neovascularization epithelial-mesenchymal transition mesenchymal transition myofibroblast neovascular age-related macular degeneration submacular fibrosis subretinal fibrosis therapeutic targets transforming grow.h factor-β vascular endothelial grow.h factor

Recent advances of metal vacancies in energy and environmental catalysis:Synthesis,characterization,and roles

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Green Energy & Environment 2025年第1期10卷 84-108页

作者： Long Sun Shunzheng zhao Sirui Gao Ronghui Zhu Yiran Tan Xiaolong Tang Honghong Yi School of Energy and Environmental Engineering University of Science and Technology BeijingBeijing100083China Beijing Key Laboratory of Resource-oriented Treatment of Industrial Pollutants Beijing100083China

w.th the ongoing depletion of fossil fuels,energy and environmental issues have become increasingly critical,necessitating the search for effective ***,being one of the hallmarks of modern industry,offers a promising avenue for ***,the question of how.to significantly enhance the performance of catalysts has gradually draw. the attention of *** engineering,a commonly employed and effective approach to improve catalyst activity,has become a significant research focus in the catalysis field in recent *** vacancies have received extensive attention due to their simple ***,exploration of metal vacancies has remained stagnant for a considerable period,resulting in a scarcity of comprehensive review. on this ***,based on the latest research findings,this paper summarizes and consolidates the construction strategies for metal vacancies,characterization techniques,and their roles in typical energy and environmental catalytic ***,it outlines potential challenges in the future,aiming to provide valuable references for researchers interested in investigating metal vacancies.

关键词： Metal vacancies Catalysis Construction strategies Characterization techniques Roles