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generalized time-dependent generator coordinate method for induced fission dynamics

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Frontiers of physics 2024年第4期19卷 1-12页

作者： B.Li D.Vretenar T.Nikšić j.zhao P.W.zhao j.Meng State Key Laboratory of Nuclear Physics and Technology School of PhysicsPeking UniversityBeijing 100871China Physics Department Faculty of ScienceUniversity of Zagreb10000 ZagrebCroatia Center for Circuits and Systems Peng Cheng LaboratoryShenzhen 518055China

The generalized time-dependent generator coordinate method(TD-gCM)is extended to include pairing *** correlated gCM nuclear wave function is expressed in terms of time-dependent generator states and weight *** particle–hole channel of the effective interaction is determined by a Hamiltonian derived from an energy density functional,while pairing is treated dynamically in the standard BCS approximation with time-dependent pairing tensor and single-particle occupation *** the inclusion of pairing correlations,various time-dependent phenomena in open-shell nuclei can be described more *** model is applied to the description of saddle-to-scission dynamics of induced *** generalized TD-gCM charge yields and total kinetic energy distribution for the fission of 240Pu,are compared to those obtained using the standard time-dependent density functional theory(TD-DFT)approach,and with available data.

关键词： nuclear density functional theory generator coordinate method fission dynamics

Observability Analysis of Integrated Electricity and Heating Systems with Thermal Quasi-dynamics in Pipelines

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CSEE journal of Power and Energy Systems 2024年第3期10卷 1145-1158页

作者： Zhigang Li Wenjian Zheng.j.nbo zhao j.H.Zheng Q.H.Wu School of Electric Power Engineering South China University of TechnologyGuangzhou 510641China Fuzhou Changle District Power Supply Company of State grid Fujian Electric Power Co. Ltd.Fuzhou 350000China Department of Electrical and Computer Engineering University of ConnecticutStorrsCT 06269USA CSEE IEEE

Observability analysis(OA)is vital to obtaining the available input measurements of state estimation(SE)in an integrated electricity and heating system(IEHS).Considering the thermal quasi-dynamics in pipelines,the measurement equations in heating systems are dependent on the estimated results,leading to an interdependency between OA and *** OA methods require measurement equations be known exactly before SE is performed,and they are not applicable to *** bridge this gap,a scenario-based OA scheme for IEHSs is devised that yields reliable analysis results for a predefined set of time-delay scenarios to cope with this *** its core procedure,the observable state identification and observability restoration are formulated in terms of integer linear *** tests are conducted to demonstrate the validity and superiority of the proposed formulation.

关键词： Integrated electricity and heating system measurement observability analysis state estimation thermal quasi-dynamics

H-and j-aggregation of conjugated small molecules in organic solar cells

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journal of Energy Chemistry 2024年第6期93卷 174-192,I0005页

作者： Qiaoqiao zhao Feng He State Key Laboratory of Biobased Material and green Papermaking Qilu University of TechnologyShandong Academy of SciencesJinan 250353ShangdongChina Shenzhen grubbs Institute and Department of Chemistry Southern University of Science and TechnologyShenzhen 518055GuangdongChina guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055GuangdongChina

As H-and j-aggregation receive more and more attention in the research of organic solar cells(OSCs),especially in small molecular systems,deep understanding of aggregation behavior is needed to guide the design of conjugated small molecular structure and the fabrication process of OSC *** this end,this review is ***,the review firstly introduced the basic information about H-and j-aggregation of conjugated small molecules in ***,the characteristics of H-and j-aggregation and the methods to identify them were ***,it reviewed the research progress of H-and j-aggregation of conjugated small molecules in OSCs,including the factors influencing H-and j-aggregation in thin film and the effects of H-and j-aggregation on OPV performance.

关键词： H-aggregation j-aggregation Organic solar cells Small molecules Efficiency Stability

Remarkable enhancement of gas selectivity on organosilica hybrid membranes using urea-modulated metal-organic framework nanoparticles

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Frontiers of Chemical Science and Engineering 2024年第2期18卷 83-92页

作者： Yayun zhao Dechuan zhao Chunlong Kong Yichao Lin Xuezhen Wang Liang Chen Key Laboratory of Advanced Fuel Cells and Electrolyzers Technology of Zhejiang Province Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingbo 315201China University of Chinese Academy of Sciences Beijing 100049China Collaboration Innovation Center for Tissue Repair Material Engineering Technology China West Normal UniversityNanchong 637009China

Metal-organic framework/organosilica hybrid membranes on tubular ceramic substrates have shown great potential for the implementation of membrane technology in practical gas separation projects due to their higher permeance compared to commercial ***,the selectivities of the reported membranes are ***,we have incorporated urea-modulated metal-organic frameworks into organosilica membranes to greatly enhance its separation *** urea-modulated metal-organic frameworks exhibit less-defined edges of crystallographic facets and high defect *** can be well-dispersed in the organosilica layer,which substantially suppresses the interfacial defects between metal-organic frameworks and organosilica,which is beneficial for improving the selectivity of membranes for gas *** results have shown that the enhanced ideal selectivity of H_(2)/CH_(4) was 165 and that of CO_(2)/CH_(4) was 43,with H_(2) permeance of about 1.25×10^(−6) mol·m^(−2)·s^(−1)·Pa^(−1) and CO_(2) permeance of 3.27×10^(−7) mol·m^(−2)·s^(−1)·Pa^(−1) at 0.2 MPa and 25℃.In conclusion,the high level of hybrid membranes can be used to separate H_(2)(or CO_(2))from the binary gas mixture H_(2)/CH_(4)(or CO_(2)/CH_(4)),which is important for gas separation in practical ***,the simple and feasible modulation of metal-organic framework is a promising strategy to tune different metal-organic frameworks for membranes according to the actual demands.

关键词： ZIF-8 nanocrystals urea organosilica hybrid membrane enhanced separation performance

Retaining the self-released chalcogenate at reconstructed cobalt sites by self-transformed carbonate regulation for boosted oxygen evolution

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journal of Energy Chemistry 2024年第10期97卷 46-54,I0002页

作者： jingxuan zhao Zhe Xue Qing Wang Xiangyang Li Shoujie Liu Xu zhao School of Chemical Engineering and Technology Xi'an Jiaotong UniversityXi'an 710049ShaanxiChina Key Laboratoryof Materials Physics Instituteof Solid State PhysicsHefei Institutes of Physical Science(HFIPS)Chinese Academy of SciencesHefei 23031 Anhui China School of Materials Science and Engineering Anhui UniversityHefei 230601AnhuiChina

The in-situ generated oxyanions at electrochemically reconstructed catalysts from metal-based nonoxide compounds have been proven to significantly accelerate oxygen evolution reaction(OER)***,it remains a challenge to retain these self-released oxyanions at reconstructed catalysts,hindering its utilization as a tool to develop efficient OER ***,we demonstrate a versatile selftransformed carbonate regulation strategy to efficiently retain the self-released chalcogenate at Co oxyhydroxides reconstructed from carbon-incorporated Co selenides under OER *** selftransformed CO_(3)^(2-)can induce electron accumulation and narrow d bond at Co sites to facilitate the Co3d-O 2p orbital hybridization between Co sites and SeO_(x)^(2-)for enhanced SeO_(x)^(2-)retention,which can accelerate the rate-limiting step for^(*)OOH formation during *** to CoOOH-SeO_(x)^(2-)with limited SeO_(x)^(2-)residues,CoOOH-CO_(3)^(2-)/SeO_(x)^(2-)with elevated SeO_(x)^(2-)retention by CO_(3)^(2-)regulation exhibited a 5.6-fold increase in current density and a remarkable lower Tafel slope towards *** strategy paves a rational avenue to design efficient catalysts for electrooxidation reactions through finely regulating self-released oxyanions at reconstructed structures.

关键词： Electrochemical reconstruction Chalcogenate retention Carbonate regulation Orbital hybridization Oxygen evolution reaction

Modified constitutive models for Inconel 718 considering current density and temperature in electrically assisted forming process

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Chinese journal of Aeronautics 2024年第2期37卷 524-540页

作者： Xuan CUI Rui zhao Min WAN School of Mechanical Engineering and Automation Beihang UniversityBeijing 100191China jiangxi Research Institute of Beihang University Jiangxi 330000China

Electrically Assisted Forming(EAF)technology has obvious advantages in material *** develop an effective constitutive model considering electrical effects,room temperature and electrically assisted quasi-static uniaxial tensile tests were conducted using ultrathin nickelbased superalloy plates with a thickness of 0.25 *** research focused on the two most widely recognized effects:the joule thermal and the electric athermal *** mechanism of current action can be divided into two scenarios:one considering the joule thermal effect only,and the other considering both effects *** basic constitutive models,namely the Modified-Hollomon model and the johnson-Cook(j-C)model,were selected to be optimized through the classification of two different situations,and four optimized constitutive models were *** was found that the j-C model with simultaneous consideration of the joule thermal effect and electric athermal effect had the best prediction effect by comparing the results of these four ***,the accuracy of the optimization model was verified by finite element simulation of the electrically assisted stretching optimization *** results show that the constitutive model can effectively predict the temperature effect caused by the joule heat effect and the athermal effect of current on the material.

关键词： joule heating Elastoplasticity Plastic deformation Superalloys Constitutive models

Novel wood-plastic composite fabricated via modified steel slag:Preparation,mechanical and flammability properties

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International journal of Minerals,Metallurgy and Materials 2024年第9期31卷 2110-2120页

作者： Ling zhao Kai zhao Zhenwei Shen Yifan Wang Xiaojie Xia Hao Zhang Hongming Long School of Metallurgical Engineering Anhui University of TechnologyMa’anshan 243032China School of Civil Engineering and Architecture Anhui University of TechnologyMa’anshan 243032China School of Materials Science and Engineering Anhui University of TechnologyMa’anshan 243032China Key Laboratory of Metallurgical Emission Reduction and Resources Recycling(Anhui University of Technology) Ministry of EducationMa’anshan 243002China

A novel method was developed to enhance the utilization rate of steel slag(SS).Through treatment of SS with phosphoric acid and aminopropyl triethoxysilane(KH550),we obtained modified SS(MSS),which was used to prepare MSS/wood-plastic composites(MSS/WPCs)by replacing talcum powder(TP).The composites were fabricated through melting blending and hot *** mechanical and combustion properties,which comprise heat release,smoke release,and thermal stability,were systematically *** can improve the mechanical strength of the composites through grafting reactions between wood powder and ***,MSS/WPC#50(16wt%MSS)with an MSS-to-TP mass ratio of 1:1 exhibited optimal comprehensive *** with those of WPC#0 without MSS,the tensile,flexural,and impact strengths of MSS/WPC#50 were increased by 18.5%,12.8%,and 18.0%,***,the MSS/WPC#50 sample achieved the highest limited oxygen index of 22.5%,the highest vertical burning rating at the V-1 level,and the lowest horizontal burning rate at 44.2 mm/*** formation of a dense and stable char layer led to improved thermal stability and a considerable reduction in heat and smoke releases of MSS/WPC#***,the partial replacement of TP with MSS slightly compromised the mechanical and flame-retardant properties,possibly due to the weak grafting caused by SS powder *** findings suggest the suitability of MSS/WPCs for high-value-added applications as decorative panels indoors or outdoors.

关键词： modified steel slag wood–plastic composites preparation method mechanical property flame retardant

gradient-structure-enhanced dielectric energy storage performance of flexible nanocomposites containing controlled preparation of defective TiO_(2) and ferroelectric KNbO_(3) nanosheets

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Nano Research 2024年第5期17卷 4079-4088页

作者： Yan Wang Lili zhao Ruicong Chen Wenhui zhao Dengwei Hu Haoran Wang Bin Cui Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education Shaanxi Key Laboratory of Physico–Inorganic Chemistry Xi’an Key Laboratory of Functional Supramolecular Structure and MaterialsCollege of Chemistry and Materials ScienceNorthwest UniversityXi’an 710127China School of Information Science and Technology Northwest UniversityXi’an 710127China Engineering Research Center for Titanium Based Functional Materials and Devices in Universities of Shaanxi Province Faculty of Chemistry and Chemical EngineeringBaoji University of Arts and SciencesBaoji 721013China

Next generation power system needs dielectrics with increased dielectric energy ***,the low energy density of dielectrics limits their ***,an asymmetric trilayered nanocomposite,with a transition layer(TL),an insulation layer(IL),and a polarization layer(PL),is designed based on poly(vinylidene fluoride)-polymethyl methacrylate(PVDF-PMMA)matrix using KNbO_(3)(KN)and TiO_(2)(TO)as the *** morphology and defect control of the two-dimensional nano KN and nano TO fillers are realized via a hydrothermal method to increase the composite breakdown strength(E_(b))and the composite energy density(U_(e)).The asymmetric trilayered structure leads to a gradient electric field distribution,and the KN and TO nanosheets block charges transfer along z *** a result,the development path of the electrical trees is greatly curved,and E_(b) is effectively *** the Ue value of the nanocomposites reaches 17.79 j·cm^(-3) at 523 MV·m^(-1).On the basis,the composite Ue is further improved by defect control in TO *** nanocomposite KN/TO/PVDF-PMMA containing TO with less oxygen vacancy concentration(calcined at oxygen atmosphere)acquires a high Ue of 21.61 j·cm^(-3) at 548 MV·m^(-1).This study provides an idea for improving the energy storage performance by combining the design of the composite dielectric structure and the control of nanofillers’defect and morphology.

关键词： asymmetric trilayered structure two-dimensional energy density oxygen vacancies breakdown strength dielectric

Atomic Dispersed Hetero‑Pairs for Enhanced Electrocatalytic CO_(2)Reduction

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Nano-Micro Letters 2024年第1期16卷 55-67页

作者： zhaoyong.j.n Meiqi Yang Yilong Dong Xingcheng Ma Ying Wang.j.andong Wu jinchang Fan Dewen Wang Rongshen Xi Xiao zhao Tianyi Xu jingxiang zhao Lei Zhang David j.Singh Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEElectron Microscopy CenterJilin UniversityChangchun 130012People’s Republic of China Key Laboratory of Photonic and Electronic Bandgap Materials Ministry of Educationand College of Chemistry and Chemical EngineeringHarbin Normal UniversityHarbin 150025People’s Republic of China College of Chemistry Jilin UniversityChangchun 130012People’s Republic of China Department of Physics and Astronomy and Department of Chemistry University of MissouriColumbiaMO 65211USA

Electrochemical carbon dioxide reduction reaction(CO_(2)RR)involves a variety of intermediates with highly correlated reaction and ad-desorption energies,hindering optimization of the catalytic *** example,increasing the binding of the*COOH to the active site will generally increase the*CO desorption *** this relationship may be expected to dramatically improve the intrinsic activity of CO_(2)RR,but remains an unsolved ***,we addressed this conundrum by constructing a unique atomic dispersed hetero-pair consisting of Mo-Fe di-atoms anchored on N-doped carbon *** system shows an unprecedented CO_(2)RR intrinsic activity with TOF of 3336 h−1,high selectivity toward CO production,Faradaic efficiency of 95.96%at−0.60 V and excellent *** calculations show that the Mo-Fe diatomic sites increased the*COOH intermediate adsorption energy by bridging adsorption of*COOH *** the same time,d-d orbital coupling in the Mo-Fe di-atom results in electron delocalization and facilitates desorption of*CO ***,the undesirable correlation between these steps is *** work provides a promising approach,specifically the use of di-atoms,for breaking unfavorable relationships based on understanding of the catalytic mechanisms at the atomic scale.

关键词： CO_(2)reduction reaction Atomic dispersed catalyst Hetero-diatomic pair Ad-desorption energy Linear scaling relation