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Finite-temperature ductility-brittleness and electronic structures of Al_(n)Sc(n=1,2 and 3)

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Rare Metals 2024年第8期43卷 3974-3989页

作者： Xue-Qian wang ying Zhao Hao-Xuan liu Shu-chen sun hong-Bo Yang Jia-Min Zhong Gan-Feng Tu song li Yu-dong zhang Claude Esling Hai-Le Yan liang Zuo Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Material Science and EngineeringNortheastern UniversityShenyang 110819China school of Metallurgy Northeastern UniversityShenyang 110819China Rare Earth Functional Materials(Xiong'an)Innovation Center Co. Ltd.Xiong'an 071700China Laboratoire d'étude des Microstructures et de Mécanique des Matériaux(LEM3) Unikersitéde Lorraine57045MetzFrance

Finite-temperature ductility-brittleness and electronic structures of Al_(3)Sc,Al_(2)Sc and AlSc are studied comparatively by first-principles calculations and ab initio molecular *** show that Al_(3)Sc and Al_(2)Sc are brittle at both ground state and finite temperatures,while AlSc possesses a significantly superior *** ground state,AlSc is ductile from Pugh's and Poisson's criteria,while it is brittle in Pettifor's *** ductility of all Al_(3)Sc,Al_(2)Sc and AISc improves greatly with the elevated ***,the Cauchy pressure of AlSc undergoes a transition from negative to *** T>600 K,AlSc is unequivocally classified as ductile from all criteria *** all compounds,the Al-Al bond originated from s-p and p-p orbital hybridizations,and the Al-Sc bond dominated by p-d covalent hybridization,are the first and second strongest chemical bonds,*** explain the difference in mechanical properties,the mean bond strength(MBS)is introduced in this *** weaker Al-Al bond in AlSc,leading to a smaller MBS,could be the origin of the softer elastic stiffness and superior intrinsic *** longer length of the Al-Al bond in AlSc is responsible for its weaker bond ***,the enhanced metallicity of the Al-Al bond in AlSc would also contribute to its exceptional *** longer length of the Al-Al bond in AISc is responsible for its weaker bond ***,the enhanced metallicity of the Al-Al bond in AlSc would also contribute to its exceptional ductility.

关键词： Al-Sc Target materials Intrinsic ductility Finite-temperature elastic constant First-principles calculation

Gut flora in multiple sclerosis:implications for pathogenesis and treatment

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Neural Regeneration Research 2024年第7期19卷 1480-1488页

作者： Weiwei zhang ying wang Mingqin Zhu Kangding liu hong-liang zhang Department of Neurology the First Hospital of Jilin UniversityJilin UniversityChangchunJilin ProvinceChina Department of life Sciences National Natural Science Foundation of ChinaBeijingChina

Multiple sclerosis is an inflammatory disorder chara cterized by inflammation,demyelination,and neurodegeneration in the central nervous *** current first-line therapies can help manage symptoms and slow down disease progression,there is no cure for multiple *** gut-brain axis refers to complex communications between the gut flo ra and the immune,nervous,and endocrine systems,which bridges the functions of the gut and the *** in the gut flora,termed dys biosis,can lead to systemic inflammation,leaky gut syndrome,and increased susceptibility to *** pathogenesis of multiple sclerosis involves a combination of genetic and environmental factors,and gut flora may play a pivotal role in regulating immune responses related to multiple scle *** develop more effective therapies for multiple scle rosis,we should further uncover the disease processes involved in multiple sclerosis and gain a better understanding of the gut-brain *** review provides an overview of the role of the gut flora in multiple scle rosis.

关键词： gut flora gut-brain axis multiple sclerosis pathogenesis treatment

TiO_(2)-Fe_(2)TiO_(5)heterostructure hollow spheres enable high-performance lithium-sulfur batteries via interfacial engineering

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Rare Metals 2024年第8期43卷 4006-4012页

作者： Kai-Tao liu hong-Qiang wang Zhuo chen Shi-lin zhang ying-ying song Fang liu Qiao-ling li Jiao li school of Materials Science and Engineering Shandong University of TechnologyZibo 255049China College of Chemistry&Environmental Science Hebei UniversityBaoding 071002China school of Chemical Engineering Faculty of SciencesEngineering and TechnologyUniversity of AdelaideAdelaide 5005Australia school of Materials Science and Engineering Hebei University of TechnologyTianjin 300130China

The shuttle effect of lithium polysulfides between sulfur cathode and lithium anode is a notorious problem in the commercial application of lithium-sulfur ***,heterostructured TiO_(2)-Fe_(2)TiO_(5)hollow spheres were ... 详细信息

关键词： lithium sulfide (5)

Understanding the cooperative effects in the catalysis of homodimeric fluoroacetate dehalogenase

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Science China Chemistry 2024年第7期67卷 2382-2391页

作者： Ke-Wei chen Jia-Nan chen Jun zhang Chao wang Tian-Yu sun yun-dong Wu Key Laboratory of Computational Chemistry and Drug Design State Key Laboratory of Chemical OncogenomicSchool of Chemical Biology and BiotechnologyPeking University Shenzhen Graduate SchoolShenzhen 518055China Institute of Chemical Biology Shenzhen Bay LaboratoryShenzhen 518132China College of Chemistry and Molecular Engineering Peking UniversityBeijing 100871China Changping Laboratory Beijing 102200China

Fluoroacetate dehalogenases(FAcD),a homodimeric enzyme,catalyzes the conversion of fluoroacetic acid to glycolic acid(GoA).It has been proved that the enzyme has a half-of-the-site ***,its catalytic(C)subunit converts the first substrate to a covalent intermediate;then,the non-catalytic(NC)subunit binds a second substrate and promotes the conversion of the intermediate in the C subunit into the final *** the release of the product,the C subunit becomes the NC subunit,and the previous NC subunit becomes the C *** elucidate the detailed mechanism behind this cooperative catalysis,we have conducted microsecond-scale MD simulations along the reaction *** simulations indicate that the substrate in the NC subunit induces W185 and Y141 adopting an open conformation in the C *** opening of W185(C)facilitates the entry of catalytic water,enhancing the catalytic activity for product formation,while the opening of Y141(C)creates an unfavorable environment for product binding,promoting its *** interaction network analysis reveals that the substrate in the NC subunit can induce conformational changes through a conserved water chain at the interface.

关键词： enzyme catalysis molecular dynamics cooperative effect pre-reaction state

Pretreatment and analysis techniques development of TKIs in biological samples for pharmacokinetic studies and therapeutic drug monitoring

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Journal of Pharmaceutical Analysis 2024年第4期14卷 439-459页

作者： Lan chen Yuan zhang Yi-Xin zhang Wei-Lai wang De-Mei sun Peng-yun li Xue-song Feng Yue Tan school of Pharmacy China Medical UniversityShenyang110122China Institute of Pharmacology and Toxicology Institution National Engineering Research Center for Strategic DrugsBeijing100850China Department of Gastroenterology Shengjing Hospital of China Medical UniversityShenyang110022China

Tyrosine kinase inhibitors(TKIs)have emerged as the first-line small molecule drugs in many cancer therapies,exerting their effects by impeding aberrant cell growth and proliferation through the modulation of tyrosine kinase-mediated signaling ***,there exists a substantial inter-individual variability in the concentrations of certain TKIs and their metabolites,which may render patients with compromised immune function susceptible to diverse infections despite receiving theoretically efficacious anticancer treatments,alongside other potential side effects or adverse ***,an urgent need exists for an up-to-date review concerning the biological matrices relevant to bioanalysis and the sampling methods,clinical pharmacokinetics,and therapeutic drug monitoring of different *** paper provides a comprehensive overview of the advancements in pretreatment methods,such as protein precipitation(PPT),liquid-liquid extraction(LLE),solid-phase extraction(SPE),micro-SPE(μ-SPE),magnetic SPE(MSPE),and vortex-assisted dispersive SPE(VA-DSPE)achieved since *** also highlights the latest analysis techniques such as newly developed high performance liquid chromatography(HPLC)and high-resolution mass spectrometry(HRMS)methods,capillary electrophoresis(CE),gas chromatography(GC),supercritical fluid chromatography(SFC)procedures,surface plasmon resonance(SPR)assays as well as novel nanoprobes-based biosensing *** addition,a comparison is made between the advantages and disadvantages of different approaches while presenting critical challenges and prospects in pharmacokinetic studies and therapeutic drug monitoring.

关键词： TKIs Microextraction technique HRMS methods Pharmacokinetic studies Therapeutic drug monitoring

Enhanced hydrogen evolution performance by 3D ordered macroporous Ru-CoP@NC electrocatalysts

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Rare Metals 2024年第3期43卷 1095-1107页

作者： chen-chen zhang Sheng Wei li-Xian sun Yi-Fang Ouyang Fen Xu Hai-liang Chu hong-GePan li-Xin chen Xue-zhang Xiao school of Material Science and Engineering Guilin University of Electronic TechnologyGuilin541004China school of Chemistry and Chemical Engineering Guangxi UniversityNanning530004China Shenzhen Institute of Advanced Technology Chinese Academy of SciencesShenzhen518055GuangdongChina Institute of Science and Technology for New Energy Xi'an Technological UniversityXi'an710021China school of Materials Science and Engineering Zhejiang UniversityHangzhou310058China

Electrocatalytic water splitting coupled with sustainable energies is identified as an environmentally friendly and renewable strategy to generate high-quality hydrogen for the fuel ***,the main challenge is to develop high performance,low cost and chemically stable electrocatalysts to decline the energy barriers and enhance the sluggish kinetics of hydrogen evolution reaction(HER).Herein,a three-dimensional hierarchically ordered macroporous Ru-CoP@NC electrocatalyst(3DOM Ru-CoP@NC)derived from ordered macro-microporous metal-organic frameworks has been prepared using the precursor@template and double-solvent *** prepared 3DOM Ru-CoP@NC catalyst exhibits an overpotential of 15 mV(j=10 mA·cm^(-2))and a reaction Tafel slope of 38 mV·dec^(-1)in alkaline electrolyte,which are superior to commercial Pt@C ***,the overpotential and reaction Tafel slope of this catalyst in acidic media are 45 mV and 50 mV·dec^(-1),*** outstanding HER activities of 3DOM Ru-CoP@NC catalysts are ascribed to the 3D highly interconnectedreticular nanospaces that can increase effective reaction active *** N dope d carbon framework improves the electronic properties and ***,the strong interaction of Ru and CoP nanoparticles also boosts the HER *** results indicate that 3DOM Ru-CoP@NC catalysts with high catalytic activities have a broad application prospect in the future.

关键词： Hydrogen evolution reaction Template method 3D ordered macroporous Ru-CoP@NC

Boosting li-ion storage kinetics via constructing layered TiO_(2) anode

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Particuology 2024年第10期93卷 22-29页

作者： Jiyue Hou Fei wang Enfeng zhang ying wang Peng dong yunxiao wang Yiyong zhang Xue li yingjie zhang National and Local Joint Engineering Research Center of lithium-ion Batteries and Materials Preparation Technology Faculty of Metallurgical and Energy EngineeringKunming University of Science and TechnologyKunming650093China College of Electrical Information Engineering Panzhihua UniversityPanzhihua617000China university Wollongong Australian Inst Innovat MatInst Superconducting&Elect MatInnovat Campus Squires WayWollongongNSW2500Australia

Due to the typical intercalation-deintercalation mechanism,TiO_(2) holds great promise as a sustainable anode for next-generation lithium-ion batteries(liBs).However,commercial TiO_(2)(C–TiO_(2))is granular and shows slow ionic conductivity,which greatly hinders its development due to sluggish kinetics,leading to low reversible capacity and inferior rate *** this study,a two-dimensional layered TiO_(2)(L-TiO_(2))anode is prepared via a one-step calcination process,which can effectively shorten the lithium ions diffusion path and improve its lithium ions *** elucidated the enhanced electrochemical performance of L-TiO_(2) as an anode in liBs through pseudocapacitive acceleration of lithium ions intercalation and deintercalation using various characterization techniques,including different scan rate cyclic voltammetry tests,in situ electrochemical impedance spectroscopy,in situ Raman spectroscopy,and in situ X-ray *** comparison to C–TiO_(2) material,L-TiO_(2) material showcases remarkable electrochemical performance,achieving a capacity of 166 mAh/g after 100 cycles at 0.1 ***,the lithium-ion diffusion coefficient calculated for the L-TiO_(2) is two orders of magnitude greater,underscoring its potential as a negative electrode material for liBs.

关键词： lithium-ionbatteries Anode MXene Layered TiO_(2)

Fabrication of Superhydrophobic–Hydrophilic Patterned Cu@Ag Composite SERS Substrate via Femtosecond Laser

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Nanomanufacturing and Metrology 2024年第1期7卷 1-14页

作者： Yuheng zhang Zongwei Xu Kun zhang ying song Bing dong Jianshi wang Mengzhi Yan Qingqing sun State Key Laboratory of Precision Measuring Technology and Instruments Laboratory of Micro/Nano Manufacturing TechnologyTianjin UniversityTianjin 300072China Shandong Agricultural Equipment Intelligent Engineering Laboratory Shandong Provincial Key Laboratory of Horticultural Machinery and EquipmentCollege of Mechanical and Electronic EngineeringShandong Agricultural UniversityTai’an 827101China

Ultralow concentration molecular detection is critical in various fields,e.g.,food safety,environmental monitoring,and dis-ease *** sensitive surface-enhanced Raman scattering(SERS)based on ultra-wettable surfaces has attracted attention due to its unique ability to detect trace ***,the complexity and cost associated with the preparation of traditional SERS substrates restrict their practical ***,an efficient SERS substrate preparation with high sensitivity,a simplified process,and controllable cost is *** this study,a superhydrophobic–hydrophilic patterned Cu@Ag composite SERS substrate was fabricated using femtosecond laser processing technology combined with silver plating and surface modification *** inducing periodic stripe structures through femtosecond laser processing,the developed substrate achieves uniform distribution *** the surface wettability difference,the object to be measured can be confined in the hydrophilic region and the edge of the hydrophilic region,where the analyte is enriched by the coffee ring effect,can be quickly located by surface morphology difference of micro-nanostructures;thus,greatly improving detec-tion *** fabricated SERS substrate can detect Rhodamine 6G(R6G)at an extraordinarily low concentration of 10^(−15)mol/L,corresponding to an enhancement factor of 1.53.10^(8).This substrate has an ultralow detection limit,incurs low processing costs and is simple to prepare;thus,the substrate has significant application potential in the trace analysis field.

关键词： Femtosecond laser Surface-enhanced Raman scattering Coffee ring effect Superhydrophobic–hydrophilic surface

Decoding the inconsistency of six cropland maps in China

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The Crop Journal 2024年第1期12卷 281-294页

作者： Yifeng Cui Ronggao liu Zhichao li Chao zhang Xiao-Peng song jilin Yang Le Yu Mengxi chen Jinwei dong Institute of Geographic Sciences and Natural Resources Research Chinese Academy of SciencesBeijing 100101China university of Chinese Academy of Sciences Beijing 100049China Department of Geographical Sciences University of MarylandCollege ParkMD 20740USA College of Grassland Science and Technology China Agricultural UniversityBeijing 100193China Ministry of Education Ecological Field Station for East Asian Migratory Birds Department of Earth System ScienceInstitute for Global Change StudiesTsinghua UniversityBeijing 100084China Ministry of Education Ecological Field Station for East Asian Migratory Birds Beijing 100084China Tsinghua university(Department of Earth System Science)-Xi’an Institute of Surveying and Mapping Joint Research Center for Next-Generation Smart Mapping Beijing 100084China Institute of Remote Sensing and Geographic Information System Peking UniversityBeijing 100871China Department of Forest and Conservation Sciences University of British ColumbiaVancouverBCV6T 1Z4Canada

Accurate cropland information is critical for agricultural planning and production,especially in foodstressed countries like *** widely used medium-to-high-resolution satellite-based cropland maps have been developed from various remotely sensed data sources over the past few decades,considerable discrepancies exist among these products both in total area and in spatial distribution of croplands,impeding further applications of these *** factors influencing their inconsistency are also *** this study,we evaluated the consistency and accuracy of six cropland maps widely used in China in circa 2020,including three state-of-the-art 10-m products(i.e.,Google Dynamic World,ESRI Land Cover,and ESA WorldCover)and three 30-m ones(i.e.,GLC_FCS30,GlobeLand 30,and CLCD).We also investigated the effects of landscape fragmentation,climate,and agricultural *** using a ground-truth sample revealed that the 10-m-resolution WorldCover provided the highest accuracy(92.3%).These maps collectively overestimated Chinese cropland area by up to 56%.Up to 37%of the land showed spatial inconsistency among the maps,concentrated mainly in mountainous regions and attributed to the varying accuracy of cropland maps,cropland fragmentation and management practices such as *** work shed light on the promotion of future cropland mapping efforts,especially in highly inconsistent regions.

关键词： Consistency and accuracy 10-and 30 m Cropland mapping Agricultural management China