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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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Dielectric-ion-conductive ZnNb2O6 layer enabling rapid desolvation and diffusion for dendrite-free Zn metal batteries

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Journal of Energy Chemistry 2025年第1期100卷 693-701页

作者： Haifeng Yang jian Wang Panpan Zhang Xiaomin Cheng Qinghua guan Jing Dong Bixian Chen Lujie jia Jing Zhang Yongzheng Zhang Yunjian Liu Hongzhen lin School of Materials Science and Engineering Jiangsu University i-Lab & CAS Key Laboratory of Nanophotonic Materials and Devices Suzhou Institute of Nano-Tech and Nano-Bionics Chinese Academy of Sciences Helmholtz Institute Ulm (HIU) Karlsruhe Institute of Technology (KIT) School of Materials Science and Engineering Xi'an University of Technology State Key Laboratory of Chemical Engineering East China University of Science and Technology

Rechargeable aqueous zinc-metal batteries （AZMBs） are promising candidates for large-scale energy storage systems due to their low cost and high ***,their performance and sustainability are significantly hindered by the sluggish desolvation kinetics at the electrode/electrolyte interface and the corresponding hydrogen evolution reaction where active water molecules tightly participate in the Zn（H2O）62+solvation ***,learnt from self-generated solid electrolyte interphase （SEI） in anodes,the dielectric but ion-conductive zinc niobate nanoparticles artificial layer is constructed on metallic Zn surface （ZNB@Zn）,acting as a rapid desolvation *** zincophilic and dielectric-conductive properties of ZNB layer accelerate interfacial desolvation/diffusion and suppress surface corrosion or dendrite formation,achieving uniform Zn plating/stripping behavior,as confirmed by electronic/optical microscopies and interface spectroscopical measurements together with theoretical ***,the as-prepared ZNB@Zn electrode exhibits excellent cycling stability of over 2000 h and robust reversibility （99.54%） even under high current density and depth of discharge ***,the assembled ZNB@Zn-based full cell displays high capacity-retention rate of 80.21%after 3000 cycles at 5 A g-1and outstanding rate performance up to 10 A *** large-areal pouch cell is stabilized for hundreds of cycles,highlighting the bright prospects of the dielectric but ion-conductive layer in further application of AZMBs.

关键词： Zn metal battery Dielectric artificial layer Rapid ion diffusion Zincophilic diffusion Active water inhibition

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Janus MXene film with gradient structure for highly efficient terahertz and infrared electromagnetic absorption

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Nano Research 2025年第1期18卷 434-442页

作者： Shaodian Yang Weiqiang Huang Zhiqiang lin Zibo Chen Rongliang Yang Yi jia Xuebin Liu Rui Wang Zhiping Zeng Yougen Hu Huanjun Chen Xuchun gui11 State Key Laboratory of Optoelectronic Materials and Technologies School of Electronics and Information TechnologySun Yat-sen UniversityGuangzhou 510275China National Key Laboratory of Materials for Integrated Circuits Shenzhen Institute of Advanced Electronic MaterialsShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China China Academy of Aerospace Science and Innovation Beijing 100176China guangdong Province Key Laboratory of Display Material and Technology Guangzhou 510275China School of Materials Science and Engineering Sun Yat-sen UniversityGuangzhou 510275China

Electromagnetic interference (EMI) shielding inhigh-frequency range, especially the rapidly growing terahertz(THz) frequency range, attracts increasing attention due tothe potential application of terahertz in 6g wirelesscommunication, and security inspection. However, traditionalconductive EMI films typically achieve high shieldingeffectiveness through strong reflection, which may causesecondary pollution to other devices. Here, a gradientstructure strategy was proposed to constructTi_(3)C_(2)Tx/hydroxypropyl methyl cellulose (HPMC) film, in whichthe content of Ti_(3)C_(2)Tx gradually increases along the thicknessdirection, resulting in different conductivity of the two surfaces(surface-M and surface-H) for the film. The obtained gradientfilmexhibits an EMI shielding efficiency of over 48.5 dB in theTHz range (0.2-1.6 THz) at a thickness of 40 μm. Especially,as the THz waves incident from the surface-H to the film, the absorption effectiveness reaches 48.2 dB (average absorbedpower loss up to 91.4%), and the reflection effectiveness is only 0.3 dB. In additions, the gradient-film also demonstrates ahigh absorption rate of 95.5% in the infrared band (2.5-16.7 μm). Moreover, the gradient-film exhibits an excellent tensilestress and Young’s modulus value of 173.1 MPa and 2.8 gPa, respectively. Therefore, the gradient-film proposed in thiswork, with excellent electromagnetic absorption in both THz and infrared band, provides a promising candidate for the nextgenerationEMI shielding applications.

关键词： electromagnetic interference shielding Janus film terahertz MXene

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16.48% Efficient solution-processed CIgS solar cells with crystal growth and defects engineering enabled by Ag doping strategy

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Journal of Energy Chemistry 2025年第1期100卷 59-65页

作者： Mengyu Xu Shaocong Yan Ting Liang jia jia Shengjie Yuan Dongxing Kou Zhengji Zhou Wenhui Zhou Yafang Qi Yuena Meng Litao Han Sixin Wu Key Laboratory for Special Functional Materials of MOE National & Local Joint Engineering Research Centre for High-efficiency Display and Lighting Technology School of Nanoscience and Materials Engineering Henan University

Solution-processed Cu（In,ga）Se2（CIgS） solar cells suffer from serious carrier recombination and power conversion efficiency（PCE） loss because of the poor film properties and easy formation of ***, we propose Ag&Se co-selenization strategy to enhance the crystallization and passivate harmful defects of the CIgS films. The formation of Ag-Se phase during the selenization process enables the formation of large grains and suppresses the deep level defects. It is found that Ag doping can enlarge the depletion region width, lower the Urbach energy and prolong the carrier lifetime. As a result, a champion solution-processed CIgS solar cell presents a high efficiency of 16.48% with the highly improved opencircuit voltage（VOC） of 662 m V and fill factor（FF） of 75.8%. This work provides an efficient strategy to prepare high quality solution-processed CIgS films for high-performance CIgS solar cells.

关键词： CIgS solar cells Solution-processed method Ag doping Crystal growth Defects engineering

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Enhanced post-combustion CO2 capture and direct air capture by plasma surface functionalization of graphene adsorbent

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Journal of Energy Chemistry 2025年第1期100卷 653-664页

作者： Rahul Navik Eryu Wang Xiao Ding Huang Yunyi Yiyu Liu jia Li guangdong-Hong Kong Joint Laboratory for Carbon Neutrality Jiangmen Laboratory of Carbon and Science and Technology guangzhou HKUST Fok Ying Tung Research Institute The Hong Kong University of Science and Technology (guangzhou) Carbon Neutrality and Climate Change Thrust Society Hub The Hong Kong University of Science and Technology (Guangzhou) Stoddart Institute of Molecular Science Department of Chemistry Zhejiang University

graphene has enormous potential to capture CO2due to its unique properties and ***,graphene-based adsorbents have drawbacks of lower CO2adsorption capacity and poor *** work demonstrates a one-step rapid and sustainable N2/H2plasma treatment process to prepare graphene-based sorbent material with enhanced CO2adsorption *** treatment directly enriches amine species,increases surface area,and improves textural *** CO2adsorption capacity increases from 1.6 to 3.3 mmol/g for capturing flue gas,and from 0.14 to 1.3 mmol/g for direct air capture （DAC）.Importantly,the electrothermal property of the plasma-modified aerogels has been significantly improved,resulting in faster heating rates and significantly reducing energy consumption compared to conventional external heating for regeneration of *** aerogels display improved selectivity of 42 and 87 after plasma modification for 5 and 10 min,*** plasma-treated aerogels display minimal loss between 17%and 19% in capacity after 40 adsorption/desorption cycles,rendering excellent *** N2/H2plasma treatment of adsorbent materials would lower energy expenses and prevent negative effects on the global economy caused by climate change.

关键词： Carbon neutrality CO 2 capture Climate change Plasma treatment graphene aerogel

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Surfing the nano-wave:Emerging trends in cancer diagnostics and therapy

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Nano Research 2025年第1期18卷 520-544页

作者： genping Fu Yuting Weng Yunfan Li Carl Ho Yiyu Fu Wenxuan Wang Songbin Fu Wenjing Sun Jie lin Xiaoyu Fan Binbin jia Mengdi Cai linlin Li Laboratory of Medical genetics Harbin Medical UniversityHarbin 150081China Key Laboratory of Preservation of Human genetics Resources and Disease Control in China(Harbin Medical University) Ministry of EducationHarbin 150081China Beijing Key Laboratory for Optical Materials and Photonic Devices Department of ChemistryCapital Normal UniversityBeijing 100048China College of Materials and Chemical Engineering Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion MaterialsChina Three Gorges UniversityYichang 443002China Washington University School of Medicine in St.Louis St.LouisMO 63110USA Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingbo 315201China Aix-Marseille College Wuhan University of TechnologyWuhan 430070China

Facing the growing global challenge posed by cancer,the quest for more accurate and potent cancer diagnostic and therapeutic strategies continues to require a multidisciplinary integration *** review firstly summarizes various types of nanoparticles in cancer ***,it offers a comprehensive overview of signalenhancing techniques for visualizing in situ tumors,along with multimodal diagnostic methods for detecting *** for tumor therapy,cutting-edge drug delivery methods that can cross biological barriers and the pinpoint targeting of tumor lesions for precise medical intervention are *** the domain of therapeutic diagnostics,we elucidate the theoretical underpinnings and structural paradigms that underlie a spectrum of advanced diagnostic and therapeutic ***,we present a compendium of publications delineating the clinical applications of each nano-based theragnostic integration ***,this comprehensive review discusses the safety concerns pertaining to the clinical application of nanoparticles and proposes some strategic recommendations to enhance the precision and safety of theragnostic-guided,nanotechnology-based clinical practices.A deeper understanding of nanomaterials,together with intimate interdisciplinary collaborations,nano-wave will most probably guide human beings to win the battle against cancers.

关键词： nanoparticles drug delivery gastric cancer glioma glioblastoma

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Reducing the calculation workload of the green function for electromagnetic scattering in a Schwarzschild gravitational field

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Chinese Physics B 2019年第7期28卷 152-161页

作者： shou-Qing jia School of Computer Science and Engineering Northeastern University

When the finite difference time domain(FDTD) method is used to solve electromagnetic scattering problems in Schwarzschild space-time, the green functions linking source/observer to every surface element on connection/output boundary must be *** the scatterer is electrically extended, a huge amount of calculation is required due to a large number of surface elements on the connection/output *** this paper, a method for reducing the calculation workload of green function is *** Taylor approximation is applied for the calculation of green *** transport equations are *** numerical results verify the effectiveness of this method.

关键词： green function Schwarzschild space-time electromagnetic scattering finite difference time domain

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Passive activity enhances residual control ability in patients with complete spinal cord injury

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Neural Regeneration Research 2025年第8期20卷 2337-2347页

作者： Yanqing Xiao Mingming gao Zejia He jia Zheng Hongming Bai jia-Sheng Rao guiyun Song Wei Song Xiaoguang Li Beijing Key Laboratory for Biomaterials and Neural Regeneration Beijing Advanced Innovation Center for Biomedical EngineeringSchool of Biological Science and Medical EngineeringBeihang UniversityBeijingChina Department of Rehabilitation Evaluation China Rehabilitation Research CenterBeijingChina Cardiac Center Beijing Children’s HospitalCapital Medical UniversityBeijingChina The State Key Laboratory of Virtual Reality Technology and Systems Beihang UniversityBeijingChina Department of Rehabilitation Engineering China Rehabilitation Science InstituteBeijingChina

Patients with complete spinal cord injury retain the potential for volitional muscle activity in muscles located below the spinal injury ***,because of prolonged inactivity,initial attempts to activate these muscles may not effectively engage any of the remaining neurons in the descending pathway.A previous study unexpectedly found that a brief clinical round of passive activity significantly increased volitional muscle activation,as measured by surface *** this study,we further explored the effect of passive activity on surface electromyographic signals during volitional control tasks among individuals with complete spinal cord *** patients with chronic complete thoracic spinal cord injury were *** electromyography data from eight major leg muscles were acquired and compared before and after the passive activity *** results indicated that the passive activity led to an increased number of activated volitional muscles and an increased frequency of *** the cumulative root mean square of surface electromyography amplitude for volitional control of movement showed a slight increase after passive activity,the difference was not statistically *** findings suggest that brief passive activity may enhance the ability to initiate volitional muscle activity during surface electromyography tasks and underscore the potential of passive activity for improving residual motor control among patients with motor complete spinal cord injury.

关键词： complete spinal cord injury cycle training epidural electrical stimulation motor training passive activity physiological state spinal cord circuit surface electromyography volitional control task

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Toward precise CRISPR DNA fragment editing and predictable 3D genome engineering

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Journal of Molecular Cell Biology 2020年第11期12卷 828-856页

作者： Qiang Wu jia shou Center for Comparative Biomedicine MOE Key Lab of Systems BiomedicineState Key Laboratory of Oncogenes and Related GenesInstitute of Systems BiomedicineSchool of Life Sciences and BiotechnologyShanghai Jiao Tong UniversityShanghai 200240China

Ever since gene targeting or specific modification of genome sequences in mice was achieved in the early 1980s,the reverse genetic approach of precise editing of any genomic locus has greatly accelerated biomedical research and biotechnology *** particular,the recent development of the CRISPR/Cas9 system has greatly expedited genetic dissection of 3D *** gene-editing outcomes result from targeted genome cleavage by ectopic bacterial Cas9 nuclease followed by presumed random ligations via the host double-strand break repair *** studies revealed,however,that the CRISPR genomeediting system is precise and predictable because of cohesive Cas9 cleavage of targeting ***,we synthesize the current understanding of CRISPR DNA fragment-editing mechanisms and recent progress in predictable outcomes from precise genetic engineering of 3D ***,we first briefly describe historical genetic studies leading to CRISPR and 3D genome *** then summarize different types of chromosomal rearrangements by DNA fragment ***,we review significant progress from precise ID gene editing toward predictable 3D genome engineering and synthetic *** exciting and rapid advances in this emerging field provide new opportunities and challenges to understand or digest 3D genomes.

关键词： CRISPR,DNA fragment editing 3D genome engineering repair mechanism s chromatin loops precise modifications predictable indels

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Finite Volume Time Domain with the green Function Method for Electromagnetic Scattering in Schwarzschild Spacetime

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Chinese Physics Letters 2019年第1期36卷 1-4页

作者： shou-Qing jia School of Computer Science and Engineering Northeastern University

The finite volume time domain(FVTD) algorithm and green function algorithm are extended to Schwarzschild spacetime for numerical simulation of electromagnetic scattering. The FVTD method in Schwarzschild spacetime is developed by filling the flat spacetime with an equivalent medium. The green function in Schwarzschild spacetime is acquired by solving initial value problems. Both the FVTD code and the green function code are validated by numerical results. Scattering in Schwarzschild spacetime is simulated with these methods.

关键词： green's function method Electromagnetic scattering schwarzschild

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