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Fundamentals and progress of the manifold method based on independent covers

Science China(Technological Sciences) 2024年第4期67卷 966-991页

作者： SU HaiDong LIN ShaoZhong XIE ZhiQiang GONG YaQi QI YongFeng material and Engineering Structure Department Yangtze River Scientific Research InstituteWuhan 430010China Research Center of Water Engineering Safety and Disaster Prevention of Ministry of Water Resources Wuhan 430010China

Aiming to solve mesh generation,computational stability,accuracy control,and other problems encountered with existing numerical methods,such as the finite element method and the finite volume method,a new numerical computational method for continuum mechanics,namely the manifold method based on independent covers(MMIC),is proposed based on the concept of mathematical manifolds,to form partitioned series solutions of partial differential *** partitions,the cover meshes have the characteristics of arbitrary shape,arbitrary connection,and arbitrary *** are expected to fundamentally solve the mesh generation problem and can also simulate the precise geometric boundaries of the CAD model and strictly impose boundary *** the selection of series solutions,local analytical solutions(such as series solutions at crack tips and series solutions in infinite domains)or proper forms of complete series can be used to reflect the local or global characteristics of the physical field to accelerate *** applications are presented.A new method of beam,plate,and shell analysis is *** deformation characteristics of beams,plates,and shells are simulated with polynomial series of suitable forms,and the analysis of curved beams and shells with accurate geometric representation is *** the static elastic analysis of two-dimensional structures,a mesh splitting algorithm is proposed,and h-p version adaptive analysis is carried out with error ***,automatic computation integrated with CAD is *** analysis is also attempted for the solution of differential equations of *** the one-dimensional convection-diffusion equation and Burgers equation,calculation results with high precision are obtained in strong convection and shock wave simulations,avoiding nonphysical *** solving the two-dimensional incompressible Navier-Stokes equation is also *** series solution formula is used to o

关键词： series solutions mesh generation adaptive analysis fixed meshes numerical manifold method

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Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters

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Chinese Chemical Letters 2024年第5期35卷 487-492页

作者： Run-Han Li Tian-Yi Dang Wei Guan Jiang Liu Ya-Qian Lan Zhong-Min Su School of Chemistry South China Normal UniversityGuangzhou 510006China institute of Functional material Chemistry Faculty of ChemistryNortheast Normal UniversityChangchun 130024China institute of Theoretical Chemistry Jilin UniversityChangchun 130023China

The fascinating chemical structure and broad application prospect of Keggin-type polyoxometalates(POMs)have attracted many chemists to explore and discover *** the traditional Keggin,larger metal atomic radius,higher metal coordinated numbers,lower metal valence states and other features allow the group IVB metal-based Keggin(IVB-Keggin)more space and unknown in terms of structure and ***,density functional theory(DFT)calculations were performed to explore the influences including cores,shells,caps,and terminal ligands,et *** IVB-Keggin,and analyze the possibility of novel structure *** the perspective of multi-layer onion-like clusters,molecular energy level,host-guest interaction energy,surface charge and covalent bond polarity can be further adjusted to achieve the oriented design of functional *** insights are expected to provide theoretical support for experimental synthesis,opening a new perspective to understand the growth of Keggin.

关键词： Keggin Metal-oxo clusters Group IVB Onion pattern DFT

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Propeller-shaped NI isomers of cathode interfacial material for efficient organic solar cells

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Nano Research 2024年第3期17卷 1564-1570页

作者： Hao Liu Jilei Jiang Shuixing Dai Liangmin Yu Xu Zhang Xianbiao Hou Ke Gao Heqing Jiang Minghua Huang School of materials Science and Engineering Ocean University of ChinaQingdao 266100China Open Studio for Marine Corrosion and Protection Pilot National Laboratory for Marine Science and TechnologyQingdao 266100China Science Center for material Creation and Energy Conversion Institute of Frontier and Interdisciplinary ScienceShandong UniversityQingdao 266237China Qingdao Key Laboratory of Functional Membrane material and Membrane Technology Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101China

Cathode interfacial materials(CIMs)stand as critical elemental in organic solar cells(OSCs),which can align energy levels,and foster ohmic contacts between the cathode and active layer of the ***,the lagging advancement in CIMs has concurrently engendered the oversight of theoretical inquiries pertaining to the impact of molecular structure on their *** into this realm,we present two propeller-shaped isomers,4,4',4''-(benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-triyl)tris(2-(3-(dimethylamino)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione)(3ONIN)and 6,6',6''-(benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-triyl)tris(2-(3-(dimethylamino)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione)(3PNIN),distinguished by their molecular planarity,as a promising foundation for crafting highly efficient *** study illuminates the superiority of 3PNIN with more plane structure,exemplified by its enhanced molar extinction coefficient,deeper lowest unoccupied molecular orbital(LUMO)and highest occupied molecular orbital(HOMO)energy levels,intensified self-doping effect,heightened electron mobility,and elevated conductivity,in comparison to its counterpart,*** a result,3PNIN and 3ONIN-treated OSC devices yield efficiencies of 17.73%and 16.82%,*** finding serves as a compelling validation of the critical role played by molecular planarity in influencing CIM performance.

关键词： propeller-shaped molecules naphthalimide(NI)isomers cathode interfacial materials organic solar cells

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Nickel-based cerium zirconate inorganic complex structures for CO_(2)valorisation via dry reforming of methane

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Journal of Environmental Sciences 2024年第6期140卷 12-23页

作者： Juan Luis Martín-Espejo Loukia-Pantzechroula Merkouri Jesús Gándara-Loe José Antonio Odriozola Tomas Ramirez Reina Laura Pastor-Pérez Department of Inorganic Chemistry and material Sciences institute of Seville University of Seville-CSICSeville 41092Spain Department of Chemical and Process Engineering University of SurreyGuildford GU27XHUnited Kingdom

The increasing anthropogenic emissions of greenhouse gases(GHG)is encouraging extensive research in CO_(2)*** reforming of methane(DRM)depicts a viable strategy to convert both CO_(2)and CH4into syngas,a worthwhile chemical *** the different active phases for DRM,the use of nickel as catalyst is economically favourable,but typically deactivates due to sintering and carbon *** stabilisation of Ni at different loadings in cerium zirconate inorganic complex structures is investigated in this work as strategy to develop robust Ni-based DRM *** and TPR-H2analyses confirmed the existence of different phases according to the Ni loading in these ***,superficial Ni is observed as well as the existence of a CeNiO_(3)perovskite *** catalytic activity was tested,proving that 10 wt.%Ni loading is the optimum which maximises *** catalyst was also tested in long-term stability experiments at 600and 800℃in order to study the potential deactivation issues at two different *** 600℃,carbon formation is the main cause of catalytic deactivation,whereas a robust stability is shown at 800℃,observing no sintering of the active phase evidencing the success of this strategy rendering a new family of economically appealing CO_(2)and biogas mixtures upgrading catalysts.

关键词： CO_(2)conversion Dry reforming of methane Nickel catalysts Pyrochlore Cerium zirconate

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Polyoxometalate-based flexible conductive materials with superionic conductivity

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Science China Chemistry 2024年第10期67卷 3299-3309页

作者： Yuxin Wang Shuping Xue Jun Geng Ying Lu Teng Li Xiaozheng Duan Xue Bai Yanli Yang Jingqi Yang Shuxia Liu Key Laboratory of Polyoxometalate and Reticular material Chemistry of Ministry of Education College of ChemistryNortheast Normal University State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of Sciences

Flexible ion-conductive materials exhibit intriguing advantages for applications in flexible electronic ***,the further enhancement of their conductivity within environmental limitations is an urgent demand for the development of flexible electronic devices,yet remains as a great ***,we report a“dual-acid”strategy,via the encapsulation of two acids,H3PW12O40（HPW） and NH2SO3H（SA）,with synergistic interaction into poly（vinyl alcohol）-glycerol（PVA-Gly） hydrogel,to achieve polyoxometalate（POM）-based flexible materials with superionic conductivity under various environmental *** a representative example,the prepared PVA-Gly/HPW-SA-20% hydrogel presents an ultrahigh proton conductivity ranging from -30℃(3.33×10-2S cm-1) to room temperature(2.78×10-1S cm-1) under ambient ***,the PVA-Gly/HPW-SA-20% hydrogel exhibits remarkable advantages in anti-freezing,mechanical flexibility and self-adhesiveness,making it a promising multifunctional electrolyte for flexible electronic *** experimental results and molecular dynamics（MD） simulations jointly demonstrate that SA bridges HPW clusters to form a dense proton transport pathway induced by multiple electrostatic and hydrogen bonding interactions between SA and HPW counterparts,which contributes to the high-level proton conductivity of the PVA-Gly/HPW-SA-20% *** work provides new insights into the design of POM-based flexible materials with superionic conductivity.

关键词： polyoxometalates proton conduction dual-acid effect hydrogel molecular dynamics simulation

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Evolution of In783 alloy in microstructure and properties enduring different service times

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Rare Metals 2024年第1期43卷 334-341页

作者： Zhong-Shuai Han Jin-Feng Du Jun Liang Zheng Zhang School of material Science and Engineering Beihang UniversityBeijing 100191China Shenhua Guohua(Beijing)Electric Power Research institute Co. Ltd.Beijing 100025China

Impact, tensile, and fatigue tests were performed in In783 alloy serving 4000, 23,000 and 48,000 h. The microstructure was then analysed by optical microscopy(OM), scanning electron microscopy(SEM), and transmission electron microscopy(TEM) to probe the relationship between microstructure and properties. The results show that a new Ni_(5)Al_(3) phase is found, which grows gradually in β phase with serving time increasing,destroying the martensitic structure of the β phase, and degenerating the toughness of the β phase(approximately13.88% reduction). Therefore, the degradation of the βphase results in a sharp dropping of the resistance to stress accelerated grain boundary oxygen(SAGBO) during serving;thus, the intergranular fracture morphology degree increases with duration of service(almost 40% increase from the fractured surface). In addition, the strength of alloy will be gradually enhanced when the γ'phase becomes relatively bulky with serving time increasing due to considerable distortion of the dislocations as a result of the spacing of individual particles, in which any movement of the dislocation will have to overcome a larger number of obstacles per unit length.

关键词： In783 Microstructure Properties βphase Ni_(5)Al_(3)phase

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Sensitizing photoactive metal-organic frameworks via chromophore for significantly boosting photosynthesis

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Chinese Chemical Letters 2024年第5期35卷 519-522页

作者： Lihua Ma Song Guo Zhi-Ming Zhang Jin-Zhong Wang Tong-Bu Lu Xian-Shun Zeng School of materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China institute for New Energy materials and Low Carbon Technologies School of Material Science&EngineeringTianjin University of TechnologyTianjin 300384China

Photosensitization related to energy/electron transfer process is of great importance to natural ***,we proposed a promising strategy to improve the sensitizing ability of the typical photoactive MOFs(UiO-Ir)by engineering its metal coordination center with NBI(1,8-naphthalenebenzimidizole)*** resulting MOFs(UiO-Ir-NBI)exhibited a strong sensitizing ability for significantly boosting ***,the catalytic yield of 2-chloroethyl ethyl sulfoxide with UiO-Ir-NBI can reach 99%,over 6 times higher than that with UiO-Ir(16.4%).Moreover,UiO-Ir-NBI exhibited an excellent catalytic stability and a broad substrate tolerance,highlighting its great application *** investigations revealed that the strong visible light absorption,long excited state lifetime and efficient electron-hole separation of UiO-Ir-NBI greatly contributed to harvesting visible light and facilitating interface electron/energy transfer for efficient solar energy *** work provides a new horizon to boost photosythesis of MOFs by engineering their metal sensitizing centers at a molecular level.

关键词： Metal-organic framework Photocatalysis Excited state Strong visible absorption Iridium complex

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Switchable Multicomponent Cyclization Reactions to Access Fluoroalkylated Dihydropyrimidines and Pyrimidines under Solvent-Free Conditions

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Chinese Journal of Chemistry 2024年第12期42卷 1394-1398页

作者： Wanqing Zuo Zhizhen Zhu Yu Cheng Lingling Zuo Xiao Geng Zhifang Li Lei Wang College of material Chemistry and Chemical Engineering Key Laboratory of Organosilicon Chemistry and Material TechnologyMinistryof EducationHangzhouNormal UniversityHangzhouZhejiang311121China Advanced Research institute and School of Pharmaceutical Sciences Taizhou UniversityJiaojiangZhejiang 318000China state Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai200032China

Comprehensive Summary The development of switchable solvent-free multicomponent reactions to build high-value-added products is an important demand for organic ***,we detailed the successful implementation of a switchable strategy for the construction of diverse 4-fluoroalkyl-1,4-dihydropyrimidines and 4-fluoroalkyl-pyrimidines via a solvent/additive-free[3+2+1]annulation,starting from readily available enamines,trifluoroacetaldehyde hydrate or 1-ethoxy-2,2-difluoroethanol and amidines *** reaction conforms to the concept of green synthesis,and provides a new avenue to access valuable fluorinated heterocycles.

关键词： Fluorine chemistry Multicomponent reactions Environmental chemistry Heterocycles Enaminones Amidines

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Lithiated Graphdiyne Quantum Dots for Stable Lithium Metal Anodes

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CCS Chemistry 2024年第5期6卷 1300-1311页

作者： Han Shen Congying Song Fan Wang Guoxing Li Yuliang Li Shandong Provincial Key Laboratory for Science of material Creation and Energy Conversion Science Center for Material Creation and Energy ConversionInstitute of Frontier and Interdisciplinary ScienceShandong UniversityQingdao 266237 Key Laboratory of Organic Solids Institute of ChemistryChinese Academy of SciencesBeijing 100190 University of Chinese Academy of Sciences Beijing 100049

Here,a facile strategy is proposed for the preparation of lithiated graphdiyne quantum dots(GDY-Li QDs)with conjugated sp-and sp2-hybridized carbons by the self-assembly technique ofπ–πstacking of lithiated hexaethynylbezene under mild *** as-prepared GDY-Li QDs,containing stacked multialkynyl aromatic backbone and abundant lithium(Li),show an average diameter of about 2.6 nm and good dispersion in the *** distinctive structures endow GDY-Li QDs with superior properties that cannot be matched by traditional QDs,such as strong ion adsorption,Li-ion self-concentration,high Li-ion conductivity,the nanoconfinement effect,and ion solvation *** from these features,GDY-Li QDs can stabilize Limetal anodes to effectively suppress Li-dendrite growth and significantly improve its Li plating/stripping coulombic efficiency(99.3%in the carbonate electrolyte).The full cells with GDY-Li QDs protected Li-metal anodes,and LiNi_(0.8)Co_(0.1)Mn^(0.1)O_(2)cathodes delivered high capacity and excellent cycling stability at high rates,which demonstrates the great potential of GDY-Li QDs for application in fast-charging Li-metal batteries.

关键词： graphdiyne quantum dots lithiation lithium metal anodes ion distribution

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Recent Progress in All-Solution-Processed Organic Solar Cells

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Chinese Journal of Chemistry 2024年第2期42卷 190-198页

作者： Yixuan Xu Qian Wang Wentao Zou Xu Zhang Yanna Sun Yuanyuan Kan Ping Cai Ke Gao School of materials Science and Engineering&Guangxi Key Laboratory of Information materials Guilin University of Electronic TechnologyGuilinGuangxi 541004China Shandong Provincial Key Laboratory for Science of material Creation and Energy Conversion Science Center for Material Creation and Energy ConversionInstitute of Frontier and Interdisciplinary ScienceShandong UniversityQingdaoShandong 266237China

All-solution-processed organic solar cells(OSCs)(from the bottom electrode to the top electrode)are highly attractive thanks to their low cost,lightweight and high-throughput ***,achieving highly efficient all-solution-processed OSCs remains a significant *** of the key issues is the lack of high-quality solution-processed electrode systems that can replace indium tin oxide(ITO)and vacuum-deposited metal *** this paper,we comprehensively review recent advances in all-solution-processed osCs,and classified the devices as the top electrode materials,including silver nanowires(AgNWs),conducting polymers and composite conducting *** correlation between electrode materials,properties of electrodes,and device performance in all-solution-processed OSCs is *** addition,the critical roles of the active layer and interface layer are also ***,the prospects and challenges of all-solution-processed OSCs are presented.

关键词： Organic solar cells All-solution-processed organic solar cells Solution-processed electrodes High performance Silver nanowires Conductive polymers Composite conducting materials

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