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Quantum Chemical Study on Geometry and Property of Cluster Ni_4P 被引量:73
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作者 方志刚 胡红智 郭景雪 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第1期7-16,共10页
A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties ... A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state (configuration 1^(4)) is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4E P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom E Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state (DOS), the highest catalytic active property in cluster Ni4P is owned to configuration 1^(4). 展开更多
关键词 amorphous alloy Ni80P20 geometry cluster Ni4P Fermi level
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Property analysis of bistatic forward-looking SAR with arbitrary geometry 被引量:2
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作者 Ziqiang Meng Yachao Li +1 位作者 Mengdao Xing Zheng Bao 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2016年第1期111-127,共17页
Bistatic forward-looking synthetic aperture radar(SAR) has many advantages and applications owing to its twodimensional imaging capability.There could be various imaging configurations because of the geometric flexi... Bistatic forward-looking synthetic aperture radar(SAR) has many advantages and applications owing to its twodimensional imaging capability.There could be various imaging configurations because of the geometric flexibility of bistatic platforms,resulting in kinds of models built independently among which there could be some similar even the same motion features.Comprehensive research on such systems in a more comprehensive and general point of view is required to address their difference and consistency.Property analysis of bistatic forwardlooking SAR with arbitrary geometry is achieved including stripmap and spotlight modes on airborne platform,missile-borne platform,and hybrid platform of both.Emphasis is placed on azimuth space variance of some key parameters significantly affecting the subsequent imaging processing,based on which the frequency spectra are further described and compared considering respective features of different platforms for frequency imaging algorithm developing.Simulation results confirm the effectiveness and correctness of our analysis. 展开更多
关键词 bistatic forward-looking synthetic aperture radar(SAR) comprehensive research property analysis azimuth space variance.
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Inheritance,Innovation and Development,Intellectual Property Protection of Traditional Chinese Medicine in Hubei Province 被引量:1
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作者 Yuanpeng SUN Fei QU +4 位作者 Jianda SUN Yanping ZHANG Pei SUN Zhiyang YUAN Zhiguo SUN 《Asian Agricultural Research》 2026年第1期1-13,共13页
Chinese medicinal materials are the material basis for the inheritance and development of traditional Chinese medicine.Intellectual property protection for the entire industrial chain of traditional Chinese medicinal ... Chinese medicinal materials are the material basis for the inheritance and development of traditional Chinese medicine.Intellectual property protection for the entire industrial chain of traditional Chinese medicinal materials promotes the inheritance and innovation of traditional Chinese medicine,and contributes to rural revitalization and the building of an agricultural power.This article provides an overview of the traditional Chinese medicinal materials in Hubei Province.It conducts a detailed investigation into the intellectual property resources of the province s traditional Chinese medicinal materials from aspects such as traditional knowledge,genetic resources,new plant varieties,patents,geographical indications,and trademarks.It analyzes the eight main problems in the protection,inheritance,and innovative development of intellectual property rights,and puts forward corresponding suggestions,such as establishing an intellectual property rights rule system for specific fields of traditional Chinese medicinal materials,promoting the"Famous Brand Action in Rural Areas",and building a"Hubei s Sixteen Superior Herbs"cluster of traditional Chinese medicinal materials. 展开更多
关键词 Chinese medicinal materials Intellectual property Inheritance and innovation Traditional Chinese medicine Agricultural power Hubei Province
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Along-dipping variations in fault geometry influencing shallow-slip-deficit during the 2021 M_(W)7.4 Maduo earthquake
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作者 Zhen Li Chenglong Li Teng Wang 《Geodesy and Geodynamics》 2026年第1期120-129,共10页
The shallow slip deficit(SSD)during strike-slip earthquakes raises a question of how the strain budget is accommodated over multiple cycles.However,the origin of variable SSD observed in different earthquakes is still... The shallow slip deficit(SSD)during strike-slip earthquakes raises a question of how the strain budget is accommodated over multiple cycles.However,the origin of variable SSD observed in different earthquakes is still under debate because each earthquake has its unique initial stress condition.Here,we derive the slip model of the 2021 M_(W) 7.4 Maduo earthquake in Qinghai,China,using multi-track radar images.Our results revealed that,in contrast to the large SSD on segments close to the epicenter,a much smaller SSD was observed at the west terminus of the rupture,where aftershock distribution indicates that the fault changes dip direction at 6 km depth.The 2021 Maduo earthquake thus represents an extraordinary case of significant along-strike SSD variation.After accounting for interseismic,postseismic,and diffuse off-fault deformation,we find that this variation is likely contributed by the along-dipping geometrical variation,implying that a multi-segment earthquake may leave heterogeneous stress condition on the fault with different amounts of SSD. 展开更多
关键词 Maduo earthquake InSAR Shallow slip deficit Fault geometry
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Calculation of Viewing and Solar Geometry Angles for the Fengyun-4B Geostationary Satellite
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作者 Dazhi YANG Yuhang MA +2 位作者 Yun CAO Lei YANG Hai ZHANG 《Advances in Atmospheric Sciences》 2026年第4期736-743,共8页
The calculation of viewing and solar geometry angles is a critical first step in retrieving atmospheric and surface variables from geostationary satellite observations.Whereas the viewing angles for geostationary sate... The calculation of viewing and solar geometry angles is a critical first step in retrieving atmospheric and surface variables from geostationary satellite observations.Whereas the viewing angles for geostationary satellites are not timevarying,a primary source of inaccuracy in solar positioning is the use of a single timestamp.Since pixel scanning times can differ significantly across the field-of-view disk(e.g.,by approximately 13 min for Fengyun-4B),this practice leads to errors of up to±2°in solar zenith angle,which translates to±50 W m^(−2) in extraterrestrial irradiance;the errors in solar azimuth angle can exceed±100°.Beyond scanning time,this work also quantifies the impact of other inputs—including altitude,surface pressure,air temperature,difference between Terrestrial Time and Universal Time,and atmospheric refraction—on the resulting angles.A comparison of our precise calculations with the official National Satellite Meteorological Center L1_GEO product shows an accuracy within 0.1°,confirming its utility for most retrieval tasks.To facilitate higher precision when required,this work releases the corresponding satellite and solar positioning codes in both R and Python. 展开更多
关键词 Fengyun-4B viewing and solar geometry solar position algorithm geostationary satellite code availability
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Physical property characteristics and controlling factors of shale oil reservoirs in the Beibu Gulf Basin,southern China
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作者 Yuejiao Liu Jianmeng Sun +3 位作者 Fuqiang Lai Xu Dong Dong Yang Jiajie Cheng 《Energy Geoscience》 2026年第1期90-102,共13页
The Liushagang Formation in the Weixinan Depression,Beibu Gulf Basin,southern China,is one of the key stratigraphic units for offshore shale oil exploration in the country.The shale oil reservoirs in the formation are... The Liushagang Formation in the Weixinan Depression,Beibu Gulf Basin,southern China,is one of the key stratigraphic units for offshore shale oil exploration in the country.The shale oil reservoirs in the formation are characterized by low porosity,low permeability and strong heterogeneity,which constrain the precise evaluation of reservoir properties,the accurate prediction of sweet spots,and efficient development.This study integrates core observation,mineralogical analysis,and multi-scale pore characterization to systematically clarify the variations in reservoir properties and their controlling mechanisms.The results show that the physical properties of matrix-type,lamina-type,and interlayer-type reservoirs exhibit distinct stepwise variations:Among these,interlayer-type reservoirs show the greatest development potential(quartz content 65%,average porosity 15%,permeability>10 mD,and mobile fluid saturation 60%),whereas matrix-type reservoirs are the least favorable(dominated by 40 nm nanoscale pores,and clay content 45%).Mineral composition,sedimentary-diagenetic processes,and fault systems collectively control reservoir property heterogeneity.Quartz-rich rigid frameworks resist compaction,resulting in a porosity increase by approximately 2% for every 10%rise in q uartz content.The transformation of clay minerals induces stratified porosity zoning within the layered reservoirs,while fault systems enhance heterogeneity through the development of fracture networks and acid-induced dissolution.This study provides theoretical support for the evaluation and development of shale oil sweet spots in the Weixinan Depression and holds practical significance for the commercial development of shale oil in China's offshore areas. 展开更多
关键词 Shale oil Liushagang formation Physical property Controlling factor
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Effect of Ce element on hydrogen storage property of TiMn_(2)-based alloys
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作者 Wenjiao Zhou Tongyue Li +3 位作者 Anjia Zhang Yaheng Zhao Qichen Tang Xiping Song 《International Journal of Minerals,Metallurgy and Materials》 2026年第3期971-979,共9页
This study investigates the effect of Ce content on the hydrogen storage properties of Ti_(0.98)Zr_(0.02)Mn_(1.5)Cr_(0.05)V_(0.43)Fe_(0.09)Ce_(x)(x=0,0.02,0.04,and 0.06,at%)alloys.Microstructural analysis of these all... This study investigates the effect of Ce content on the hydrogen storage properties of Ti_(0.98)Zr_(0.02)Mn_(1.5)Cr_(0.05)V_(0.43)Fe_(0.09)Ce_(x)(x=0,0.02,0.04,and 0.06,at%)alloys.Microstructural analysis of these alloys revealed dendritic microstructures without the segregation of chemical elements,with the C14 Laves phase identified as the dominant phase.After two activation cycles at 4 MPa and 293 K,the alloys exhibited excellent hydrogen absorption properties.The addition of Ce significantly improved the kinetics of the alloys.At x=0.02,the hydrogen absorption capacity reached 90%of its maximum within 137 s at 293 K.Pressure-composition-temperature curves indicated that hydrogen absorption capacity initially increased first and then decreased with increasing Ce content,reaching a maximum value of 1.85wt%at x=0.04.Thermodynamic results demonstrated that the enthalpy and entropy of hydrogen absorption followed a similar trend,which was consistent with the variation in hydrogen storage capacity.Thus,the improvement in hydrogen absorption capacity due to the addition of Ce is attributed to the increase in enthalpy.The increase of the lattice constant in the C14 Laves phase and the deoxidization effect of Ce are expected to be beneficial for the improvement of hydrogen absorption kinetics. 展开更多
关键词 hydrogen storage property TiMn2-based alloys Ce element pressure-composition-temperature curve
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Achieving serrated grain boundaries within gradient microstructures of nickel-based superalloys for dual-property turbine disks in aeroengines
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作者 Bingchao XIE Yongquan NING +4 位作者 Youwei LUO Zhaotian WANG Bowen SHI Mei ZHAN Mingwang FU 《Chinese Journal of Aeronautics》 2026年第2期641-660,共20页
Gradient microstructures strengthened by serrated Grain Boundaries(GBs)were achieved through a combination of Gradient Strain Deformation(GSD)and Serration Heat Treatment(SHT),with particular focus on microstructural ... Gradient microstructures strengthened by serrated Grain Boundaries(GBs)were achieved through a combination of Gradient Strain Deformation(GSD)and Serration Heat Treatment(SHT),with particular focus on microstructural evolution,underlying mechanisms,and the critical influencing factors.Dynamic recrystallization governed the microstructural evolution in the fine-grained and transition regions during GSD,where multiple nucleation mechanisms were active.Plastic deformation facilitated the dissolution ofγ'phase in fine-grained regions,ultimately resulting in its morphological transformation.During the subsequent SHT,serrated GBs formed within the gradient microstructures produced by prior GSD without disrupting the grain size gradient,thereby enhancing creep resistance.Two distinct mechanisms associated withγ'gbparticles governed the formation of the serrations at GBs.Owing to the stronger dragging effect of grain boundary junctions in fine-grained regions,the amplitude and wavelength of serrations in these regions were smaller than those in coarse-grained regions.Moreover,the formation of serrations exhibited a strong dependence on the inherent properties of the GBs.The random high-angle grain boundaries(HAGBs)with misorientation angles in the range of 30-59°tended to become serrated more easily during SHT due to their high mobility and the accelerated precipitation ofγ'gbparticles at them.Low-ΣHAGBs and low-angle GBs were not prone to form serrations.In particular,serration formation was completely inhibited atΣ3 twin boundaries due to their extremely low mobility and the absence ofγ'gbparticles. 展开更多
关键词 Gradient microstructures Grain boundary migration Grain boundary properties Serrated grain boundaries Serration formation mechanisms SUPERALLOYS
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Fatigue Resistance in Engineering Components:A Comprehensive Review on the Role of Geometry and Its Optimization
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作者 Ibrahim T.Teke Ahmet H.Ertas 《Computer Modeling in Engineering & Sciences》 2025年第7期201-237,共37页
Fatigue failure continues to be a significant challenge in designing structural and mechanical components subjected to repeated and complex loading.While earlier studies mainly examined material properties and how str... Fatigue failure continues to be a significant challenge in designing structural and mechanical components subjected to repeated and complex loading.While earlier studies mainly examined material properties and how stress affects lifespan,this review offers the first comprehensive,multiscale comparison of strategies that optimize geometry to improve fatigue performance.This includes everything from microscopic features like the shape of graphite nodules to large-scale design elements such as fillets,notches,and overall structural layouts.We analyze and combine various methods,including topology and shape optimization,the ability of additive manufacturing to finetune internal geometries,and reliability-based design approaches.A key new contribution is our proposal of a standard way to evaluate geometry-focused fatigue design,allowing for consistent comparison and encouraging validation across different fields.Furthermore,we highlight important areas for future research,such as incorporating manufacturing flaws,using multiscale models,and integrating machine learning techniques.This work is the first to provide a broad geometric viewpoint in fatigue engineering,laying the groundwork for future design methods that are driven by data and centered on reliability. 展开更多
关键词 Fatigue resistance geometry optimization topology optimization microstructural geometry additive manufacturing crack initiation multiaxial fatigue reliability-based design raster orientation notch effect defect morphology fatigue life prediction
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Transcendence of Property Dualism:Nature,Relation to Model-The Philosophy Basis of Institution Unifying Social Sciences
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作者 CHANG Qing 《Journalism and Mass Communication》 2025年第3期133-141,共9页
“Some foreign scholars have proposed that the new institutional economics can unify the social sciences.”Behind the institution is property,and the dual cognition of property is the obstacle.Property dualism comes f... “Some foreign scholars have proposed that the new institutional economics can unify the social sciences.”Behind the institution is property,and the dual cognition of property is the obstacle.Property dualism comes from the thought dualism in the western rationalism tradition.The transcendence of“property dualism”has experienced the stages of“labor value”and“reasonable value”,and the new era has ushered in the opportunity of the third transcendence.In the first two stages,“abundance”and“scarcity”are the root causes of the contradiction in the transcendence of property dualism.Marx’s basic property view of production relations(property relations)unifies the property views of Locke,Hume,and Commons.The three-dimensional property system model developed on the basis of Marx’s complex property view provides a theoretical tool for the third transcendence of property dualism.We have cracked the western rationalism dualism with Marx’s historical materialism and reconciled the property dualism with three-dimensional property system model.By this,we can continue to explore the potential of“institution unifying social sciences”. 展开更多
关键词 property dualism philosophy of property system institutional economics governance
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Property(W_(E))and Property and Property(R)for for Operator and Its Functions Operator and Its Functions
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作者 SUN Chenhui CAO Xiaohong 《Wuhan University Journal of Natural Sciences》 2025年第1期60-68,共9页
By using the topological uniform descent,the necessary and sufficient conditions for which property(W_(E))and property(R)hold for bounded linear operators are given.As a consequence of the main result,the stability of... By using the topological uniform descent,the necessary and sufficient conditions for which property(W_(E))and property(R)hold for bounded linear operators are given.As a consequence of the main result,the stability of property(W_(E))and property(R)is studied,and a new judgement for operator functions that satisfy property(W_(E))and property(R)is discussed. 展开更多
关键词 property(W_(E)) property(R) SPECTRUM
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Dissimilar Friction Stir Lap Welding of Ti Alloy and Al-Li Alloy:Microstructure and Mechanical Property 被引量:1
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作者 Zhang Wenxin Zhang Xiankun +3 位作者 Shi Lei Li Shengli Jiang Yuanning Wu Chuansong 《稀有金属材料与工程》 北大核心 2025年第2期311-318,共8页
Friction stir lap welding of AA2195 Al-Li alloy and Ti alloy was conducted to investigate the formation,microstructure,and mechanical properties of the joints.Results show that under different welding parameters,with ... Friction stir lap welding of AA2195 Al-Li alloy and Ti alloy was conducted to investigate the formation,microstructure,and mechanical properties of the joints.Results show that under different welding parameters,with the decrease in welding heat input,the weld surface is smoother.The Ti/Al joint interface is flat without obvious Ti and Al mixed structure,and the hook structure is not formed under optimal parameters.Due to the enhanced breaking effect of the stirring head,the hook structural defects and intermetallic compounds are more likely to form at the Ti/Al interface at high rotational speed of 1000 r/min,thereby deteriorating the mechanical properties of joints.Decreasing the heat input is beneficial to hardness enhancement of the aluminum alloy in the weld nugget zone.Under the optimal parameters of rotation speed of 800 r/min and welding speed of 120 mm/min,the maximum tensile shear strength of joint is 289 N/mm. 展开更多
关键词 Ti/Al dissimilar welding friction stir lap welding Ti alloy Al-Li alloy interface bonding mechanical property
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Characterization,Mechanical Property,Degradation Behavior,and Osteogenic Activity of Zn-Mn Alloy Foam Prepared by Electrodeposition 被引量:1
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作者 Tiantian Wang Lin Liu +4 位作者 Zexin Liu Kang Wang Runhua Yao Xiaohong Yao Ruiqiang Hang 《Acta Metallurgica Sinica(English Letters)》 2025年第7期1157-1173,共17页
Zinc(Zn)-based materials show broad application prospects for bone repair due to their biodegradability and good biocompatibility.In particular,Zn metal foam has unique interconnected pore structure that facilitates i... Zinc(Zn)-based materials show broad application prospects for bone repair due to their biodegradability and good biocompatibility.In particular,Zn metal foam has unique interconnected pore structure that facilitates inward growth of new bone tissue,making it ideal candidates for orthopedic implants.However,pure Zn metal foam shows poor mechanical property,high degradation rate,and unsatisfactory osteogenic activity.Herein,Zinc-manganese(Zn-Mn)alloy foams were electrodeposited in Zn and Mn-containing electrolytes to overcome the concerns.The results showed that Mn could be incorporated into the foams in the form of MnZn_(13).Zn-Mn alloy foams showed better mechanical property and osteogenic activity as well as moderate degradation rate when compared with pure Zn metal foam.In addition,these properties could also be regulated by preparation process.The peak stress and osteogenic activity increased with deposition current(0.3‒0.5 A)and electrolyte pH(3‒5),but decreased with electrolyte temperature(20‒40℃),while the degradation rate exhibited opposite tendency,which suggests high deposition current and electrolyte pH and low electrolyte temperature can fabricate Zn-Mn alloy foam with favorable mechanical property,moderate degradation rate,and osteogenic activity.These findings provide a valuable reference for the design and fabrication of novel Zn-based biodegradable materials. 展开更多
关键词 Zinc-manganese alloy foam ELECTRODEPOSITION Mechanical property Degradation behavior Osteogenic activity
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Unveiling micromechanism of Fe minor addition-induced property degradation of an Al-5.1Cu-0.65 Mg-0.8Mn(wt%)alloy 被引量:1
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作者 Xin-Jian Chen Bin Wang +10 位作者 Zhen Wang De-Yu Zhang Hong Wang Jia-Hai Li Jin Wu Jun-Fen Zhao Xi-Zhou Kai Man-Ping Liu Yu-Tao Zhao Shi-Hao Wang Shuang-Bao Wang 《Rare Metals》 2025年第5期3496-3513,共18页
In this paper,the property degradation micromechanism of Al-5.10Cu-0.65 Mg-0.8Mn(wt%)alloy induced by 0.5 wt%Fe minor addition was revealed by atomic-scale scanning transmission electron microscopy and energy-dispersi... In this paper,the property degradation micromechanism of Al-5.10Cu-0.65 Mg-0.8Mn(wt%)alloy induced by 0.5 wt%Fe minor addition was revealed by atomic-scale scanning transmission electron microscopy and energy-dispersive X-ray spectroscopy coupled with first-principles calculations.The results show that the Fe minor addition to the Al-Cu-Mg-Mn alloy leads to a slight reduction of grain size and the formation of coarse Al7Cu2Fe constituent particles.Fe tends to segregate into the T-phase dispersoids,θ'-,and S-phase precipitates by preferentially occupying Cu or Mn sites in these phase structures.The apparent Fe segregation contributes to an increase in stiffness of the T-phase and S-phase but decreased stiffness of theθ'phase.Formation of the coarse Al7Cu2Fe constituent particles and decreased stiffness of main precipitatesθ'containing Fe result in the degraded strength of the Al-Cu-Mg-Mn-Fe alloy.Further study reveals that corrosion resistance degradation of the Al-Cu-Mg-Mn-Fe alloy is associated with the increased width of precipitation free zones and consecutive grain boundary precipitates.The obtained results have significant implications for the usage of recycled Al alloys and the potential design strategies of high-performance alloys containing Fe. 展开更多
关键词 Al-Cu-Mg-Mn alloys Fe minor addition property degradation Micromechanism Transmission electron microscopy
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Adaptive WVD Cross-Term Removal Method Based on Multidimensional Property Differences 被引量:1
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作者 Yifei Zou Xiukun Li Ge Yu 《哈尔滨工程大学学报(英文版)》 2025年第4期774-788,共15页
Wigner-Ville distribution(WVD)is widely used in the field of signal processing due to its excellent time-frequency(TF)concentration.However,WVD is severely limited by the cross-term when working with multicomponent si... Wigner-Ville distribution(WVD)is widely used in the field of signal processing due to its excellent time-frequency(TF)concentration.However,WVD is severely limited by the cross-term when working with multicomponent signals.In this paper,we analyze the property differences between auto-term and cross-term in the one-dimensional sequence and the two-dimensional plane and approximate entropy and Rényi entropy are employed to describe them,respectively.Based on this information,we propose a new method to achieve adaptive cross-term removal by combining seeded region growing.Compared to other methods,the new method can achieve cross-term removal without decreasing the TF concentration of the auto-term.Simulation and experimental data processing results show that the method is adaptive and is not constrained by the type or distribution of signals.And it performs well in low signal-to-noise ratio environments. 展开更多
关键词 Cross-term removal Multidimensional property Approximate entropy Rényi entropy Seeded region growing
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A viologen-based Cd(Ⅱ)coordination polymer:Self-assembly,thermochromism,and electrochemical property
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作者 LI Xiaonan HAN Hui +3 位作者 ZHANG Yihan XIONG Jing GUO Tingting YAN Juanzhi 《无机化学学报》 北大核心 2025年第7期1439-1444,共6页
Under the condition of solvothermal synthesis,the viologen ligand 1,1′-bis(3-carboxyphenyl)-(4,4′-bipyri-dine)dichloride(H_(2)bcbpy·2Cl)and KI are coordinated with the metal cadmium ions.A case of thermochromic... Under the condition of solvothermal synthesis,the viologen ligand 1,1′-bis(3-carboxyphenyl)-(4,4′-bipyri-dine)dichloride(H_(2)bcbpy·2Cl)and KI are coordinated with the metal cadmium ions.A case of thermochromic coor-dination polymer[Cd(bcbpy)I_(2)]·2H_(2)O(1)was constructed.Complex 1 displays a 1D chain structure and exhibits thermochromic behavior.Under different temperature stimulation,the complex(ground)slowly changed from green to yellow-green,and with the increase of temperature,the color of complex 1 gradually deepened,and finally became orange-yellow.Therefore,complex 1 was prepared as a thermochromic film.In addition,we also performed electrochemical tests on complex 1,which showed that the complex is a semiconductor material.CCDC:2391802. 展开更多
关键词 coordination polymer VIOLOGEN THERMOCHROMISM electrochemical property
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Fingerprint-enhanced hierarchical molecular graph neural networks for property prediction 被引量:1
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作者 Shuo Liu Mengyun Chen +1 位作者 Xiaojun Yao Huanxiang Liu 《Journal of Pharmaceutical Analysis》 2025年第6期1311-1320,共10页
Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based me... Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based methods have shown promising results in molecular property prediction.However,traditional methods rely on expert knowledge and often fail to capture the complex structures and interactions within molecules.Similarly,graph-based methods typically overlook the chemical structure and function hidden in molecular motifs and struggle to effectively integrate global and local molecular information.To address these limitations,we propose a novel fingerprint-enhanced hierarchical graph neural network(FH-GNN)for molecular property prediction that simultaneously learns information from hierarchical molecular graphs and fingerprints.The FH-GNN captures diverse hierarchical chemical information by applying directed message-passing neural networks(D-MPNN)on a hierarchical molecular graph that integrates atomic-level,motif-level,and graph-level information along with their relationships.Addi-tionally,we used an adaptive attention mechanism to balance the importance of hierarchical graphs and fingerprint features,creating a comprehensive molecular embedding that integrated hierarchical mo-lecular structures with domain knowledge.Experiments on eight benchmark datasets from MoleculeNet showed that FH-GNN outperformed the baseline models in both classification and regression tasks for molecular property prediction,validating its capability to comprehensively capture molecular informa-tion.By integrating molecular structure and chemical knowledge,FH-GNN provides a powerful tool for the accurate prediction of molecular properties and aids in the discovery of potential drug candidates. 展开更多
关键词 Deep learning Hierarchical molecular graph Molecular fingerprint Molecular property prediction Directed message-passing neural network
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Research on the Construction of Intellectual Property System and Optimization of Business Environment in China
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作者 Zhang Xue Lyu Guofu 《科技与法律(中英文)》 2025年第1期125-137,共13页
With the rapid development of globalization and information technology,intellectual property has been one of the key drivers of economic growth,and the construction of intellectual property system has become an import... With the rapid development of globalization and information technology,intellectual property has been one of the key drivers of economic growth,and the construction of intellectual property system has become an important criterion for measuring the quality of business environment.This article is intended to explore the current status of intellectual property system construction in China,the challenges,and its relationship with the business environment,to propose the corresponding countermeasures and suggestions.The study finds that the legal system of intellectual property in China is gradually improving,and judicial and administrative protection are continuously strengthened.However,the challenges still remain such as frequent infringements,rights hard to protect and insufficient international cooperation.These issues not only affect the legitimate rights and interests of innovation entities,but also for the market fairness and the level of the business environment.Therefore,this article proposes that strengthening the perfection of the intellectual property legal system,enhancing intellectual property services and support capabilities,strengthening international cooperation and exchanges,and accelerating the cultivation of composite talents.It aims to provide theoretical references for the construction of intellectual property system and the optimization of the business environment,promote the high-quality development of economy and enhance the global competitiveness of the country. 展开更多
关键词 intellectual property business environment system construction economic development
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Some Permanence Results of the Property IR
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作者 HUA Jiajie 《数学进展》 北大核心 2025年第3期603-612,共10页
The property IR was introduced by Friis and Rordam in 1996.They proved that any pair of almost commuting self-adjoint elements is norm close to a pair of exactly commuting self-adjoint elements in any C^(*)-algebras w... The property IR was introduced by Friis and Rordam in 1996.They proved that any pair of almost commuting self-adjoint elements is norm close to a pair of exactly commuting self-adjoint elements in any C^(*)-algebras with the property IR.In this paper,we will prove some permanence results for IR-algebras,approximate IR-algebras and local IR-algebras.Finally,we will also show that any pair of almost commuting self-adjoint elements is norm close to a pair of exactly commuting self-adjoint elements in any local IR-algebra. 展开更多
关键词 C^(*)-algebra IR property PERMANENCE stability crossed product
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A ROOT-based detector geometry and event visualization system for JUNO-TAO
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作者 Ming-Hua Liao Kai-Xuan Huang +3 位作者 Yu-Mei Zhang Jia-Yang Xu Guo-Fu Cao Zheng-Yun You 《Nuclear Science and Techniques》 2025年第3期50-59,共10页
The Taishan Antineutrino Observatory(TAO)is a satellite experiment of the Jiangmen Underground Neutrino Observatory,located near the Taishan nuclear power plant(NPP).The TAO aims to measure the energy spectrum of reac... The Taishan Antineutrino Observatory(TAO)is a satellite experiment of the Jiangmen Underground Neutrino Observatory,located near the Taishan nuclear power plant(NPP).The TAO aims to measure the energy spectrum of reactor antineutrinos with unprecedented precision,which would benefit both reactor neutrino physics and the nuclear database.A detector geometry and event visualization system was developed for the TAO.The software was based on ROOT packages and embedded in the TAO offline software framework.This provided an intuitive tool for visualizing the detector geometry,tuning the reconstruction algorithm,understanding neutrino physics,and monitoring the operation of reactors at NPP.Further applications of the visualization system in the experimental operation of TAO and its future development are discussed. 展开更多
关键词 Visualization geometry Offline software JUNO TAO
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