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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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Co-production of hydrogen, oxygen, and electricity via an integrated solar-driven system with decoupled water electrolyzer and Na-Zn ion battery

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Journal of Energy Chemistry 2025年第1期100卷 621-627页

作者： Fei Lv Longjie Liu Jiazhe Wu Pengfei Wang Lixia Pan Dengwei Jing Yubin Chen international research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

Combining water electrolysis and rechargeable battery technologies into a single system holds great promise for the co-production of hydrogen （H2） and ***,the design and development of such systems is still in its ***,an integrated hydrogen-oxygen （O2）-electricity co-production system featuring a bipolar membrane-assisted decoupled electrolyzer and a Na-Zn ion battery was established with sodium nickelhexacyanoferrate （NaNiHCF） and Zn2+/Zn as dual redox *** decoupled electrolyzer enables to produce H2and O2in different time and space with almost 100%Faradaic efficiency at 100 mA ***,the charged NaNiHCF and Zn electrodes after the electrolysis processes formed a Na-Zn ion battery,which can generate electricity with an average cell voltage of 1.75 V at 10 m A *** connecting Si photovoltaics with the modular electrochemical device,a well-matched solar driven system was built to convert the intermittent solar energy into hydrogen and electric energy with a solar to hydrogen-electricity efficiency of 16.7%,demonstrating the flexible storage and conversion of renewables.

关键词： Hydrogen Electricity Decoupled water electrolyzer Na-Zn ion battery Solar energy

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Multi boron-doping effects in hard carbon toward enhanced sodium ion storage

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Journal of Energy Chemistry 2025年第1期100卷 730-738页

作者： Peng Zheng Wang Zhou Ying Mo Biao Zheng Miaomiao Han Qin Zhong Wenwen Yang Peng Gao Lezhi Yang Jilei Liu College of Materials Science and Engineering Hunan Joint International Laboratory of Advanced Materials and Technology for Clean Energy Hunan Province Key Laboratory for Advanced Carbon Materials and Applied Technology Hunan University Greater Bay Area Institute for Innovation Hunan University Changsha research Institute of Mining & Metallurgy Co. LTD.

Hard carbon （HC） has been considered as promising anode material for sodium-ion batteries （SIBs）.The optimization of hard carbon’s microstructure and solid electrolyte interface （SEI） property are demonstrated effective in enhancing the Na+storage capability,however,a one-step regulation strategy to achieve simultaneous multi-scale structures optimization is highly ***,we have systematically investigated the effects of boron doping on hard carbon’s microstructure and interface chemistry.A variety of structure characterizations show that appropriate amount of boron doping can increase the size of closed pores via rearrangement of carbon layers with improved graphitization degree,which provides more Na+storage ***-situ Fourier transform infrared spectroscopy/electrochemical impedance spectroscopy （FTIR/EIS） and X-ray photoelectron spectroscopy （XPS） analysis demonstrate the presence of more BC3and less B–C–O structures that result in enhanced ion diffusion kinetics and the formation of inorganic rich and robust SEI,which leads to facilitated charge transfer and excellent rate *** a result,the hard carbon anode with optimized boron doping content exhibits enhanced rate and cycling *** general,this work unravels the critical role of boron doping in optimizing the pore structure,interface chemistry and diffusion kinetics of hard carbon,which enables rational design of sodium-ion battery anode with enhanced Na+storage performance.

关键词： X ray photoelectron spectroscopy

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Preparation and applications of calcium ferrite as a functional material:A review

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international Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 292-310页

作者： Xiuli Han Bowen Duan Lei Liu Shilong Fang Weiwei Wang College of Mining Engineering North China University of Science and TechnologyTangshan 063210China Collaborative Innovation Center of Green development and Ecological Restoration of Mineral Resources of Hebei Province Tangshan 063210China Key laboratory of Mining development and Security Technology of Hebei Province Tangshan 063210China

Calcium ferrite(CF)is recognized as a potential green and efficient functional material because of its advantages of magnetism,electrochemistry,catalysis,and biocompatibility in the fields of materials chemistry,environmental engineering,and ***-fore,the obtained research results need to be systematically summarized,and new perspectives on CF and its composite materials need to be *** on the presented studies of CF and its composite materials,the types and structures of the crystal are *** addition,the current application technologies and theoretical mechanisms with various properties in different fields are ***,the various preparation methods of CF and its composite materials are elaborated in *** importantly,the advantages and disadvantages of the synthesis methods of CF and its composite materials are discussed,and the existing problems and emerging challenges in practical production are ***,the key future research directions of CF and its composite materials have been prospected from the potential application technologies to provide references for its synthesis and efficient utilization.

关键词： calcium ferrite mineral functional materials preparation application perspectives

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2D phosphides heterostructures on titanium microfiltration membrane for enhanced ampere-level current density overall seawater splitting

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Nano research 2025年第1期18卷 249-259页

作者： Wenjing Dai Xin Wang Yulong Ma Sisi He Ming Chen Zhaohui Yin Shuheng Tian Maolin Wang Shixiang Yu Hang Zhang Yuanzhe Wang Hong Wang Jianxin Li Faming Gao Bowen Cheng Yun Wang Zhen Yin Ding Ma Tianjin Key laboratory of Brine Chemical Engineering and Resource Eco-utilization College of Chemical Engineering and Materials ScienceTianjin University of Science and TechnologyTianjin 300457China State Key laboratory of Biobased Fiber Manufacturing Technology Tianjin University of Science and TechnologyTianjin 300457China Haian Institute of High-Tech research Nanjing UniversityHaian 226600China Beijing National laboratory for Molecular Sciences College of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China State Key laboratory of Separation Membranes and Membrane Processes Separation Membrane Science and Technology International Joint Research CentreTiangong UniversityTianjin 300387China Centre for Catalysis and Clean Energy School of Environment and ScienceGold Coast CampusGriffith UniversitySouthportQueensland 4222Australia

The advancement of direct seawater electrolysis is a significant step towards sustainable hydrogen production,addressing the critical need for renewable energy sources and efficient resource ***,direct seawater electrolysis has to face several challenges posed by the corrosiveness of highly concentrated chloride and the competitive chlorine evolution reaction(ClER).To overcome these issues,we designed a novel NiP_(2)@CoP electrocatalyst on a porous titanium microfiltration(Ti MF)*** obtained bifunctional NiP_(2)@CoP catalyst outperforms the Pt/C and IrO_(2),as evidenced by its low overpotentials of 192 and 425 mV at a current density of 500 mA·cm^(-2) for hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)in alkaline seawater(1 M KOH+0.5 M NaCl),***,only 231 and 569 mV overpotentials are required at the current density of 1500 mA·cm^(-2) towards HER and OER in alkaline seawater,*** importantly,no ClER was observed,demonstrating its excellent selectivity to *** selection of porous Ti MF membrane as an electrode substrate further enhances the performance by providing a robust structure that promotes the fast generation and release of gas *** promising outcomes obtained with NiP_(2)@CoP catalysts on Ti MF support,therefore,pave the way for the commercial viability of direct seawater electrolysis technologies at industrial-level current densities.

关键词： direct seawater electrolysis porous titanium microfiltration membrane phosphides heterostructures NiP_(2)@CoP electrocatalyst excellent selectivity to oxygen evolution reaction(OER)

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Sequence-activated chemiluminescence probes: programmable illumination for high-contrast in vivo sensing and imaging

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Science China Chemistry 2025年第1期 26-34页

作者： Yutao Zhang Juan Li Wei-Hong Zhu Zhiqian Guo Shanghai Key laboratory of Functional Materials Chemistry Joint International Research Laboratory of Precision Chemistry and Molecular Engineering Institute of Fine Chemicals School of Chemistry and Molecular Engineering East China University of Science and Technology State Key laboratory of Bioreactor Engineering Shanghai Frontier Science Research Base of Optogenetic Techniques for Cell MetabolismEast China University of Science & Technology

Sequence-activated chemiluminescence(CL) technique offers a unique approach to detecting specific biomolecules or cellular events with high sensitivity and spatial resolution. The fundamental principle behind sequence-activated CL probes involves tailoring highly-controllable CL signals in response to specific sequences or events of interest, thus enabling high-contrast signals under complex physiological conditions. This sequential activation could be triggered by enzymes, reactive oxygen species(ROS), biothiols or changes in the microenvironment. These unique sequence-activated CL probes bestow several advantages, including minimal background, deep-tissue penetration, and the ability of non-invasive or minimally invasive detection. The sequence-activated CL techniques represent a significant advancement in molecular imaging and diagnostics. In this mini-review, we focus on the latest developments in sequential CL probes, addressing the technical challenges and discussing the future trajectory by harnessing CL signaling and molecular recognition.

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Deciphering a Million-Plus RSA Integer with Ultralow Local Field Coefficient h and Coupling Coefficient J of the Ising Model by D-Wave 2000Q

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Tsinghua Science and Technology 2024年第3期29卷 874-882页

作者： Chao Wang Qiaoyun Hu Haonan Yao Sumin Wang Zhi Pei joint international research laboratory of Specialty Fiber Optics and Advanced Communication Shanghai UniversityShanghai 200444China

This work is the first to determine that a real quantum computer(including generalized and specialized)can decipher million-scale RSA relying solely on quantum algorithms,showing the real attack potential of D-Wave *** influence of different column widths on RSA factorization results is studied on the basis of a multiplication table,and the optimal column method is determined by traversal *** traversal experiment of integer factorization within 10000 shows that the local field and coupling coefficients are 75%–93%lower than the research of Shanghai University in 2020 and more than 85%lower than that of Purdue University in *** low Ising model parameters are crucial to reducing the hardware requirements,prompting factoring 1245407 on the D-Wave 2000Q real machine.D-Wave advantage already has more than 5000 qubits and will be expanded to 7000 qubits during 2023–2024,with remarkable improvements in decoherence and *** machine is expected to promote the solution of large-scale combinatorial optimization *** of the contributions of this paper is the discussion of the long-term impact of D-Wave on the development of post-quantum cryptography standards.

关键词： quantum annealing RSA D-Wave 2000Q post-quantum cryptography

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A Comprehensive Survey on Federated Learning Applications in Computational Mental Healthcare

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Computer Modeling in Engineering & Sciences 2025年第1期142卷 49-90页

作者： Vajratiya Vajrobol Geetika Jain Saxena Amit Pundir Sanjeev Singh Akshat Gaurav Savi Bansal Razaz Waheeb Attar Mosiur Rahman Brij B.Gupta Institute of Informatics and Communication University of DelhiDelhi110021India Maharaja Agrasen College University of DelhiDelhi110096India Computer Engineering Ronin InstituteMontclairNJ 07043USA Department of research and Innovation Insights2TechinfoJaipur302001India University Centre for research and development(UCRD) Chandigarh UniversityChandigarh140413India Management Department College of Business AdministrationPrincess Nourah bint Abdulrahman UniversityRiyadh11671Saudi Arabia CCRI&Department of Computer Science and Information Engineering Asia UniversityTaichung413Taiwan Symbiosis Centre for Information Technology(SCIT) Symbiosis International UniversityPune411057India Center for Interdisciplinary research University of Petroleum and Energy Studies(UPES)Dehradun248007India

Mental health is a significant issue worldwide,and the utilization of technology to assist mental health has seen a growing *** aims to alleviate the workload on healthcare professionals and aid *** applications have been developed to support the challenges in intelligent healthcare ***,because mental health data is sensitive,privacy concerns have *** learning has gotten some *** research reviews the studies on federated learning and mental health related to solving the issue of intelligent healthcare *** explores various dimensions of federated learning in mental health,such as datasets(their types and sources),applications categorized based on mental health symptoms,federated mental health frameworks,federated machine learning,federated deep learning,and the benefits of federated learning in mental health *** research conducts surveys to evaluate the current state of mental health applications,mainly focusing on the role of Federated Learning(FL)and related privacy and data security *** survey provides valuable insights into how these applications are emerging and evolving,specifically emphasizing FL’s impact.

关键词： Depression emotional recognition intelligent healthcare systems mental health federated learning stress detection sleep behaviour

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The dopaminergic system and Alzheimer's disease

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Neural Regeneration research 2025年第9期20卷 2495-2512页

作者： Yuhan Zhang Yuan Liang Yixue Gu international Medical College Chongqing Medical UniversityChongqingChina College of Pharmacy Chongqing Medical UniversityChongqingChina Department of Neurology The First Affiliated Hospital of Chongqing Medical UniversityChongqing Key Laboratory of NeurologyChongqingChina

Alzheimer's disease is a common neurodegenerative disorder in older *** its prevalence,its pathogenesis remains unclea *** addition to the most widely accepted causes,which in clude excessive amyloid-beta aggregation,tau hyperphosphorylation,and deficiency of the neurotransmitter acetylcholine,numerous studies have shown that the dopaminergic system is also closely associated with the occurrence and development of this *** is a crucial catecholaminergic neurotransmitter in the human ***-associated treatments,such as drugs that target dopamine receptor D and dopamine analogs,can improve cognitive function and alleviate psychiatric symptoms as well as ameliorate other clinical *** r,therapeutics targeting the dopaminergic system are associated with various adverse reactions,such as addiction and exacerbation of cognitive *** review summarizes the role of the dopaminergic system in the pathology of Alzheimer's disease,focusing on currently available dopamine-based therapies for this disorder and the common side effects associated with dopamine-related *** aim of this review is to provide insights into the potential connections between the dopaminergic system and Alzheimer's disease,thus helping to clarify the mechanisms underlying the condition and exploring more effective therapeutic options.

关键词： adverse drug reaction Alzheimer's disease catecholamine dopamine receptor dopamine receptor heterodimers dopaminergic system neurodegenerative disease neurotransmitter signaling pathways traditional Chinese medicine treatment

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Reduction of Electron Leakage in a Deep Ultraviolet Nitride Laser Diode with a Double-Tapered Electron Blocking Layer

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Chinese Physics Letters 2019年第5期36卷 67-70页

作者： Yi-Fu Wang Mussaab I.Niass Fang Wang Yu-Huai Liu National joint research Center for Electronic Materials and Systems Zhengzhou UniversityZhengzhou 450001 international joint laboratory of Electronic Materials and Systems Zhengzhou UniversityZhengzhou 450001

A double-tapered AlGaN electron blocking layer (EBL) is proposed to apply in a deep ultraviolet semiconductor laser diode. Compared with the inverse double-tapered EBL, the laser with the double-tapered EBL shows a higher slope efficiency, which indicates that effective enhancement in the transportation of electrons and holes is achieved. Particularly, comparisons among the double-tapered EBL, the inverse double-tapered EBL, the singletapered EBL and the inverse single-tapered EBL show that the double-tapered EBL has the best performance in terms of current leakage.

关键词： EBL AlGaN Reduction of Electron Leakage in a Deep Ultraviolet Nitride Laser Diode with a Double-Tapered Electron Blocking Layer

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