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DFT investigation of half-metallic ferromagnetic rare earth based spinels MgHo_(2)Z_(4)(Z=S,Se)

Journal of Rare Earths 2024年第1期42卷 121-128,I0005页

作者： Maiza Zanib Mumtaz Manzoor n.A.noor M.Waqas Iqbal Mazia Asghar H.H.Hegazy A.Laref Department of Physics Riphah International UniversityLahore CampusPakistan Research Centre for Advanced Materials Science King Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics and Astronomy College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia

Half-metallic ferromagnetism,mechanical as well as thermoelectric properties for rare earth-based spinels MgHo_(2)Z_(4)(Z=S,Se)were investigated using density functional theory(DFT).Structural optimization was done with Perdew-Burke-Ehrenzorf(PBE)sol-generalized gradient approximation(GGA)to calculate the lattice constant of both spinels comparable to experimental *** addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dynamically stable in the cubic *** ferromagnetic(FM)state stability,we also calculated the energy differences among FM,antiferromagnetic(AFM),and non-magnetic(nM)***,Curie temperatures of ferromagnetic phases were also *** used Trans-Blaha improved BeckeJohnson(TB-mBJ)potential functional for electronics as well as magnetic characteristics,which lead to the consistent explanation of half-metallic ferromagnetism,representing the whole band-occupancy in material with exact detail of density of states(DOS).The stable FM state was examined in spinels due to the exchange splitting of Ho cation consisting of p-d hybridizations compatible with the result achieved for electronics band structure and ***,spin magnetic moment was explained in terms of anion,cation,and sharing charge on studied *** addition,the calculated thermoelectric properties clearly show that operation range of these systems may be utilized by future experimental works for identifying the potential applications of these systems.

关键词： Ho-based spinels DFT simulations Mechanical parameters Electronic properties HM ferromagnetism Figure of merit

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Distinct Electrical and Mechanical Responses of a Cu-10Fe Composite Prepared by Hot-Pressed Sintering and Post Treatment

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Acta Metallurgica Sinica(English Letters) 2024年第2期37卷 255-265页

作者： X.Y.Yue S.Y.Peng X.Zhang C.n.He Y.Z.Tian Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Materials Science and EngineeringNortheastern UniversityShenyang110819China School of Materials Science and Engineering and Tianjin Key Laboratory of Composite and Functional Materials Tianjin UniversityTianjin300350China Research Centre for Metallic Wires Northeastern UniversityShenyang110819China

A Cu-10wt%Fe composite was prepared through hot-pressed sintering,and the material was subsequently solution *** hot-pressed sintered and solution treated materials were rolled and *** precipitation behavior and performance changes were systematically studied by using scanning electron microscopy and transmission electron *** contrast to the hot-pressed sintered specimen,the solution treatment significantly affects the thermal stability and properties of the Cu-10wt%Fe *** Cu-10wt%Fe composite was prepared after solid solution,cold rolling and aging at 773 K for 1 h,and it obtained excellent tensile strength of 494 MPa,uniform elongation of 16.3%,electrical conductivity of 51.1%IACS and softening temperature of 838 *** for the distinct difference in thermal stability and properties between hot-pressed sintered and solution treated specimens were *** findings provide a theoretical basis for designing high-performance Cu-based in-situ composites by post treatment.

关键词： Cu-Fe composite Hot-pressed sintering Thermal stability Strength Electrical conductivity

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Flat Zn deposition at battery anode via an ultrathin robust interlayer

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nano Research 2024年第9期17卷 8104-8111页

作者： Yizhou Wang Jianyu Chen Zibo Chen Qian He Zhengnan Tian Jin Zhao Yanwen Ma Husam n.Alshareef Materials Science and Engineering King Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia State Key Laboratory of Organic Electronics and Information Displays(KLOEID)and Jiangsu Key Laboratory for Biosensors Institute of Advanced Materials(IAM)Nanjing University of Posts and TelecommunicationsNanjing 210023China Suzhou Vocational Institute of Industrial Technology Suzhou 215104China

Rechargeable aqueous zinc(Zn)ion batteries(AZIBs)using low-cost and safe Zn metal anodes are considered promising candidates for future grid-scale energy storage systems,but the Zn dendrite problem severely hinders the further prospects of *** Zn depositing behaviors toward horizontal alignment is highly effective and thus has received huge ***,such a strategy is usually based on previous substrate engineering,which requires complex preparation or expensive ***,it is essential to develop a novel solution that can realize horizontally aligned Zn flake deposition via easy operation and low ***,we report an ultrathin and robust Kevlar membrane as the interlayer to mechanically suppress Zn dendrite *** to the randomly distributed flaky dendrites in the control group,the deposited Zn sheets would grow into parallel alignment with the existence of such *** the dendrites are effectively suppressed,Zn||Cu asymmetric,Zn||Zn symmetric,and Zn||MnO_(2)full batteries using Kevlar interlayer deliver significantly improved cycling ***,the Zn||MnO_(2)pouch cell using a Kevlar interlayer delivers stable cycling performance and shows stable operation during multi-angle *** believe this work provides a new possibility for regulating Zn deposition from a crystallographic perspective.

关键词： Zn metal anodes Zn dendrites aqueous Zn ion batteries dendrite suppression (002)crystal plane

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Ion-conducting Membranes Based on Bacterial Cellulose nanofibers Modified by Poly(sodium acrylate-co-2-acrylamido-2-methylpropanesulfonic acid)

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Chinese Journal of Polymer Science 2024年第3期42卷 333-343,I0007页

作者： Elizaveta V.Batishcheva nikolay n.Smirnov natalya V.Bobrova Maria P.Sokolova Michael A.Smirnov Institute of Macromolecular Compounds Russian Academy of SciencesBolshoy pr.31Saint Petersburg 199004Russia

Green method for preparation of ion-conducting membranes(ICM) based on bacterial cellulose nanofibers(CnF) modified by a copolymer of sodium acrylate and 2-acrylamido-2-methylpropanesulfonic acid was elaborated. FTIR and nMR data confirmed grafting of polyacrylate onto cellulose surface. Formation of porous structure of the ICM was controlled by SEM and AFM. The maximal ionic conductivity of the membranes reaches 1.5 and 3.1 mS·cm^(-1)(60 ℃ and 98% relative humidity) when they are saturated with water or H_2SO_4(1 mol·L^(-1)) electrolyte,respectively. Prepared ICM was tested as a separator in a symmetrical supercapacitor with electrodes based on polyaniline hydrogel. The assembled cell demonstrate ability to operate at high current density up to 100 A·g^(-1) maintaining specific capacitance 165 F·g^(-1). Maximal specific capacitance of 289 F·g^(-1) was achieved at current density 1 A·g^(-1). Retaining of 90% of initial capacitance after 10000 of charge-discharge cycles proves high electrochemical stability of prepared ICM.

关键词： Bacterial cellulose Ion conductivity Porous membrane Supercapacitor

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Ca-based materials derived from calcined cigarette butts for CO_(2)capture and thermochemical energy storage

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Journal of Environmental Sciences 2024年第6期140卷 230-241页

作者： nabil Amghar Virginia Moreno Pedro E.Sánchez-Jiménez Antonio Perejón Luis A.Pérez-Maqueda Instituto de Ciencia de Materiales de Sevilla C.S.I.C.-Universidad de SevillaC.Américo Vespucio4941092 SevillaSpain Instituto de Tecnología de Materiales(ITM) Universitat Politècnica de València(UPV)Plaza Ferrándiz y Carbonell 1AlcoyAlicante 03801Spain Departamento de Química Inorgánica Facultad de QuímicaUniversidad de Sevilla41012 SevillaSpain

Cigarette butts(CBs)are one of the most common types of litter in the *** to the toxic substances they contain,the waste generated poses a harmful risk to the environment,and therefore there is an urgent need for alternative solutions to landfill ***,this work presents a possible revalorization of this waste material,which implies interesting environmental *** were used as sacrificial templates for the preparation of CaO-based materials by impregnation with calcium and magnesium nitrates followed by flaming *** materials presented enhanced porosity for their use in the Calcium Looping process applied either to thermochemical energy storage or CO_(2)capture *** influence of the concentration of Ca and Mg in the impregnating solutions on the multicycle reactivity of the samples was *** improved multicycle performance was obtained in terms of conversion for both applications.

关键词： Cigarette butts Calcium-Looping CO_(2)Capture Thermochemical energy storage

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First 150 years of catatonia:Looking back at its complicated history and forward to the road ahead

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World Journal of Psychiatry 2024年第5期14卷 600-606页

作者： Levente Csihi Gabor S Ungvari Stanley n Caroff Gábor Gazdag Department of Psychiatry and Psychiatric Rehabilitation Jahn Ferenc South Pest HospitalBudapest 1204Hungary Division of Psychiatry School of MedicineUniversity of Western AustraliaCrawley 6009Western AustraliaAustralia Section of Psychiatry University of Notre DameFremantle 6160Western AustraliaAustralia Behavioral Health Service Corporal Michael J CresenczVeterans Affairs Medical CenterPhiladelphiaPA 19104United States Department of Psychiatry University of PennsylvaniaPerelman School of MedicinePhiladelphiaPA 19104United States Department of Psychiatry and Psychotherapy Faculty of MedicineSemmelweis UniversityBudapest 1083Hungary

Karl Ludwig Kahlbaum(1828-1899)was the first to conceptualize and describe the main clinical features of a novel psychiatric illness,which he termed catatonia in his groundbreaking monograph published 150 years *** Kahlbaum postulated catatonia as a separate disease entity characterized by psychomotor symptoms and a cyclical course,a close examination of his 26 cases reveals that most of them presented with motor symptom complexes or syndromes associated with various psychiatric and medical *** his classification system,Kraepelin categorized catatonic motor symptoms that occur in combination with psychotic symptoms and typically have a poor prognosis within his dementia praecox(schizophrenia)disease *** of the substantial influence of Kraepelin’s classification,catatonia was predominantly perceived as a component of schizophrenia for most of the 20th ***,with the advent of the psychopharmacotherapy era starting from the early 1950s,interest in catatonia in both clinical practice and research subsided until the early *** past two decades have witnessed a resurgence of interest in *** Diagnostic and Statistical Manual of Mental Disorders Fifth Edition,marked a paradigmatic shift by acknowledging that catatonia can occur secondary to various psychiatric and medical *** introduction of an independent diagnostic category termed“Catatonia not Otherwise Specified”significantly stimulated research in this *** authors briefly review the history and findings of recent catatonia research and highlight promising directions for future exploration.

关键词： Catatonia Historical overview Psychopharmacology Diagnostic and Statistical Manual of Mental Disorders-5 Wernicke-Kleist-Leonhard school

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Discovery of two long-period pulsars associated the globular cluster M15

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 184-184页

作者： R.n.Manchester Australia Telescope national Facility CSIRO Space and AstronomyEpping NSW 1710Australia

With their huge number of stars,many of which are members of binary systems,globular clusters provide a rich source of pulsar *** in binary systems will evolve,often spinning up or“recycling”the pulsar through accre... 详细信息

关键词： accretion stars source

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Groundwater vulnerability assessment using a GIS-based DRASTIC method in the Erbil Dumpsite area (Kani Qirzhala), Central Erbil Basin, north Iraq

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Journal of Groundwater Science and Engineering 2024年第1期12卷 16-33页

作者： Masoud H Hamed Rebwar n Dara Marios C Kirlas Department of Earth Sciences and Petroleum College of ScienceSalahaddin University-ErbilErbilIraq Department of Petroleum Engineering College of EngineeringKnowledge UniversityErbilIraq Department of Agriculture Faculty of AgricultureForestry and Natural EnvironmentAristotle University of Thessaloniki

Groundwater vulnerability assessment is a crucial step in the efficient management of groundwater resources,especially in areas with intensive anthropogenic activities and groundwater *** the present study,the DRASTIC method was applied using Geographic Information System(GIS)to delineate groundwater vulnerability zones in the Erbil Dumpsite area,Central Erbil Basin,north *** showed that the area was classified into four vulnerability classes:Very low(16.97%),low(27.67%),moderate(36.55%)and high(18.81%).The southern,south-eastern and northern parts of the study area exhibited the highest vulnerability potential,while the central-northern,northern and north-western regions displayed the lowest vulnerability ***,results of the single-parameter sensitivity analysis indicated that amongst the seven DRASTIC parameters,the unsaturated zone and the aquifer media were the most influencing *** conclustion,the correlation of 25 nitrate concentration values with the final vulnerability map,assessed using the Pearson correlation coefficient,yielded a satisfactory result of R=0.72.

关键词： DRASTIC Erbil Iraq Groundwater vulnerability assessment nitrate Pollution Sensitivity analysis

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Astrocytes, reactive astrogliosis, and glial scar formation in traumatic brain injury

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neural Regeneration Research 2025年第4期20卷 973-989页

作者： María Belén Cieri Alberto Javier Ramos Laboratorio de neuropatología Molecular IBCN UBA-CONICETFacultad de MedicinaUniversidad de Buenos AiresBuenos AiresArgentina

Traumatic brain injury is a global health crisis,causing significant death and disability *** that follows traumatic brain injury has serious consequences for neuronal survival and cognitive impairments,with astrocytes involved in this *** traumatic brain injury,astrocytes rapidly become reactive,and astrogliosis propagates from the injury core to distant brain *** astroglial proteins are downregulated near the traumatic brain injury core,while pro-inflammatory astroglial genes are *** altered gene expression is considered a pathological remodeling of astrocytes that produces serious consequences for neuronal survival and cognitive *** addition,glial scar formed by reactive astrocytes is initially necessary to limit immune cell infiltration,but in the long term impedes axonal reconnection and functional *** therapeutic strategies for traumatic brain injury are focused on preventing acute ***,cannabinoids,progesterone,beta-blockers,and cerebrolysin demonstrate neuroprotective benefits but most of them have not been studied in the context of *** this review,we discuss the cell signaling pathways activated in reactive astrocytes following traumatic brain injury and we discuss some of the potential new strategies aimed to modulate astroglial responses in traumatic brain injury,especially using cell-targeted strategies with miRnAs or lncRnA,viral vectors,and repurposed drugs.

关键词： astrocyte glial scar innate immunity neuroinflammation stab injury Toll-like receptors

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Agglomeration of coal and polyethylene mixtures during fixed‑bed co‑gasification

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International Journal of Coal Science & Technology 2024年第2期11卷 91-100页

作者： Igor G.Donskoy Aleksandr n.Kozlov Maksim V.Penzik Denis A.Svishchev Lu Ding Melentiev Energy Systems Institute Russian Federation130 Lermontova StreetIrkutskRussia 664033 East China University of Science and Technology 130 Meilong RoadShanghai 200237China

The article presents the results of experimental studies on the gasification of mixtures of brown coal and polyethylene(up to 20 wt%fraction)in a laboratory *** work aims to study the agglomeration process during the heating and oxidation of the *** measurement results(gas composition,pressure drop)provide indirect information on the dynamics of thermal decomposition and structural changes in the fuel *** have shown that the interaction between polyethylene and a coal surface leads to the formation of dense agglomerates,in which the molten polymer acts as a *** form as a result of interfacial interactions between components and filtration flow *** hydrogen/carbon ratio in the solid residue of coal-polyethylene co-gasification increases from 0.07–0.2 to 1.11,indicating the formation of stable hydrocarbon compounds on the carbon *** conducted research makes it possible to identify possible interactions between chemical reactions and transfer processes that lead to agglomeration in mixtures of coal with polyethylene.

关键词： Coal Polyethylene Gasification Combustion Agglomeration

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