As a key storage facility, the structural safety of large oil tanks is directly related to the stable operation of the energy system. The static pressure caused by the change of liquid level is one of the main loads i...As a key storage facility, the structural safety of large oil tanks is directly related to the stable operation of the energy system. The static pressure caused by the change of liquid level is one of the main loads in the service process of storage tanks, which determines the structural deformation and damage risk. To explore the structural deformation properties under the change of liquid levels and provide a theoretical basis for the prevention and control of damage risk, this paper systematically analyzes the mechanical response of storage tanks under the pressures induced by different liquid levels based on the shell theory. Combined with the finite element software COMSOL, the radial displacement and stress-strain distribution under different liquid levels are simulated to verify the accuracy and effectiveness of the proposed theoretical model. The increase in liquid level and radius aggravates the radial deformation and makes the risk point move up, while the increase in wall thickness can effectively reduce the deformation response. Suggestions on the monitoring zone and damage risk prevention measures have also been given to instruct the safe operation of oil tanks. The research provides theoretical support for the optimization design of storage tank structures, the construction of advanced structural health monitoring system and the prevention and control of damage risk.展开更多
Based on Rhetorical Structure Theory(RST),this study intends to investigate into the typical features of rhetorical relations in Chinese EFL learners’argumentative writing and their relationship with writing quality....Based on Rhetorical Structure Theory(RST),this study intends to investigate into the typical features of rhetorical relations in Chinese EFL learners’argumentative writing and their relationship with writing quality.A set of 60 essays(30 with the highest scores and another 30 with the lowest scores)were drawn from SWECCL(Spoken and Written English Corpus of Chinese Learners).These essays were then cut into elementary discourse units and manually annotated with rhetorical relations.Research findings show that there is no significant difference in terms of the total numbers and types of rhetorical relations between the two proficiency groups.However,comparisons of the rhetorical relations both at the intra-paragraph and at the inter-paragraph level indicate statistical differences between the two groups.展开更多
The coexistence theory of slag structure and it's application to calculation of the oxidizing capabilities of slag melts is described. It is shown that the law of mass action can be widely applied to the calculati...The coexistence theory of slag structure and it's application to calculation of the oxidizing capabilities of slag melts is described. It is shown that the law of mass action can be widely applied to the calculation of oxidizing capabilities of slag melts in combination with the coexistence theory of slag structure.For slag melts containing basic oxides FeO and MnO, their oxidizing capabilities can be expressed by N Fe tO =N FeO +6N Fe 2O 3 , while for slag melts containing basic oxides CaO, MgO, etc., in addition to FeO and MnO, their oxidizing capabilities can be given as N Fe tO =N FeO +6N Fe 2O 3 +8N Fe 3O 4 .展开更多
Scissor-like element has a number of applications in deployable structures such as planar deployable structure (PDS) and ring deployable structure(RDS). However, the mobility analysis of the multi-loop deployable stru...Scissor-like element has a number of applications in deployable structures such as planar deployable structure (PDS) and ring deployable structure(RDS). However, the mobility analysis of the multi-loop deployable structures is made more difficulty by the traditional mobility formula, because the deployable structure is a very complex structure with multi-loop. Therefore, On the basis of screw theory, the calculation method of mobility of deployable structures of SLE is thoroughly discussed. In order to investigate the mobility, decomposing and composing structures(DCS) are developed, and the basic units are able to be obtained. On the basis of the deployable structures’ geometrical characteristics, there exists a closed-loop quadrilateral structure and some non-closed-loop quadrilateral structures in PDS. Also, a six legs parallel structure is present in RDS. The basic units’ mobility can be solved by both the methods of screw theory and topology constraint graphs. Then, composing the related basic units, the formula of planar deployable structures’ mobility can be built and solves the mobility of ring deployable structure. The analysis method solves the mobility analysis of the multi-loop deployable structures which is difficulty by the traditional method, and plays an important role in further research about the mobility of other complex deployable structures.展开更多
Structural synthesis for 4-DOF parallel manipulators using screw theory issystematically studied. Motion properties and constraint conditions of 4-DOF parallel manipulatorsaccording to the relationship between screw a...Structural synthesis for 4-DOF parallel manipulators using screw theory issystematically studied. Motion properties and constraint conditions of 4-DOF parallel manipulatorsaccording to the relationship between screw and reciprocal screw are analyzed. Mathematicalexpressions for constraint screws and twist screws of moving platform are constructed, and allpossible limbs, which provide one or more force constraints, are enumerated. Finally, a parallelmanipulator with 3-rotation-DOF and 1-translation-DOF is used as an example to describe thesynthesis procedure for symmetrical and non-symmetrical 4-DOF parallel manipulators.展开更多
The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory ...The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.展开更多
Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional th...Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.展开更多
The title compound [CH3OC6H4NHNHCSNH2] has been characterized by ele- mental analysis, IR, electronic absorption spectra and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2...The title compound [CH3OC6H4NHNHCSNH2] has been characterized by ele- mental analysis, IR, electronic absorption spectra and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2/c with a = 25.071(5), b = 5.9292(12), c = 14.938(3) ?, β = 118.40(3)o, Mr = 197.26 (C8H11N3OS), V = 1953.3(7) ?3, Z = 8, Dc = 1.342 g/cm3, F(000) = 832, μ = 0.296 mm-1, R = 0.0647 and wR = 0.1433. In the crystal lattice, there exist some intermolecular hydrogen bonds, π-π stacking interactions and C–H…π supramolecular interactions to stabilize the crystal structure. The density functional theory (DFT) calculations at the B3LYP/6-31G* level, charge distributions and thermodynamic properties at different temperature have been performed, showing the sulfur and nitrogen atoms have bigger negative charges because they are the potential sites reacting with the metallic ions.展开更多
This paper brings forward the concept of stability of the spatial structure of urban agglomeration(UA)based on Central Place Theory by introducing centrality index and fractal theory.Before assessment,K=4 is selected ...This paper brings forward the concept of stability of the spatial structure of urban agglomeration(UA)based on Central Place Theory by introducing centrality index and fractal theory.Before assessment,K=4 is selected as parameter to calculate centrality index and fractal dimension(K represents the quantitive relationship between city and the counties in Central Place Theory),and then found the number of nodes,the type of spatial structure,the spatial allocation of nodes with different hierarchy affecting the stability of spatial structure.According to spatial contact direction and the level of stability,UAs in China are classified into five types.Finally,it is posed as a further question that how to use hierarchical relation K=6 and K=7 in central place system to coordinate with the assessment of stability of soatial structure is brought forward.展开更多
To improve understanding of essential aspects that influence forecasting of tropical cyclones(TCs),the National Key Research and Development Program,Ministry of Science and Technology of the People's Republic of C...To improve understanding of essential aspects that influence forecasting of tropical cyclones(TCs),the National Key Research and Development Program,Ministry of Science and Technology of the People's Republic of China conducted a five-year project titled“Key Dynamic and Thermodynamic Processes and Prediction for the Evolution of Typhoon Intensity and Structure”(KPPT).Through this project,new understandings of TC intensification,including outer rainbanddriven secondary eyewall formation and the roles of boundary layer dynamics and vertical wind shear,and improvements to TC data assimilation with integrated algorithms and adaptive localizations are achieved.To promote a breakthrough in TC intensity and structure forecasting,a new paradigm for TC evolution dynamics(i.e.,the correlations,interactions,and error propagation among the triangle of TC track,intensity,and structure)is proposed;and an era of dynamic-constrained,big-data driven,and strongly coupled data assimilation at the subkilometer scale and seamless prediction is expected.展开更多
First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 （BFO）. Local spin density approximation （LSDA） plus U （LSDA＋U） treatment modified the metallic b...First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 （BFO）. Local spin density approximation （LSDA） plus U （LSDA＋U） treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states （dz2 and dx2-v2）, and Fe-3d t2g were split into one doublet states（dze and dyz） and one singlet states（dzy） after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz （on the top of Fe） were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.展开更多
This paper investigates the effect of Nb doping on the electronic structure and optical properties of Sr2TiO4 by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional t...This paper investigates the effect of Nb doping on the electronic structure and optical properties of Sr2TiO4 by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory （DFT）.The calculated results reveal that due to the electron doping,the Fermi level shifts into conduction bands（CBs） for Sr2NbxTi1-xO4 with x=0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes,and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region.The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.展开更多
A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structure...A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structures of BS （C∞v, ^1∑^＋） and BS2^- （O∞h, ^1∑g^＋） prove to be similar to the previously reported BO and BO2 with systematically lower electron detachment energies. Small boron sulfide clusters are found to favor the formation of -B=S groups which function basically as a-radicals and dominate the ground-state structures of the systems. The perfect linear B（BS）2^-（D∞h, ^3∑g） and beautiful equilateral triangle B（BS）3^- （D3h,^2A1”） turn out to be analogous to the well-known C2v BH2 and O3h BH3, respectively. The electron affinities of BS, BS2, B（BS）2 and B（BS）3 are predicted to be 2.3, 3.69, 3.00 and 3.45 eV, respectively. The electron detachment energies calculated for BS^-, BS2^-, B（BS）2^-, and B（BS）3^- may facilitate future photoelectron spectroscopy measurements to characterize the geometrical and electronic structures of these anions.展开更多
In this study, a new method for conversion of solid finite element solution to beam finite element solution is developed based on the meta-modeling theory which constructs a model consistent with continuum mechanics. ...In this study, a new method for conversion of solid finite element solution to beam finite element solution is developed based on the meta-modeling theory which constructs a model consistent with continuum mechanics. The proposed method is rigorous and efficient compared to a typical conversion method which merely computes surface integration of solid element nodal stresses to obtain cross-sectional forces. The meta-modeling theory ensures the rigorousness of proposed method by defining a proper distance between beam element and solid element solutions in a function space of continuum mechanics. Results of numerical verification test that is conducted with a simple cantilever beam are used to find the proper distance function for this conversion. Time history analysis of the main tunnel structure of a real ramp tunnel is considered as a numerical example for the proposed conversion method. It is shown that cross-sectional forces are readily computed for solid element solution of the main tunnel structure when it is converted to a beam element solution using the proposed method. Further, envelopes of resultant forces which are of primary importance for the purpose of design, are developed for a given ground motion at the end.展开更多
We give here an overview of the orbital-flee density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the k...We give here an overview of the orbital-flee density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.展开更多
The anomalous dimensions of the quantum fields are the Hausdorff dimensiongrad. The present candidate of the renormalization constant is the generalized Cantor discontinuum. The Hausdorff dimensiongrad of the Minkowsk...The anomalous dimensions of the quantum fields are the Hausdorff dimensiongrad. The present candidate of the renormalization constant is the generalized Cantor discontinuum. The Hausdorff dimensiongrad of the Minkowski space time is based upon the point set with σ-length on light cone.展开更多
A basic concept in chain-particle cluster-motion, from frozen glassy state to melt state, is the 2D soft nano-scale mosaic structure formed by 8 orders of 2D interface excitation (IE) loop-flows, from small to large i...A basic concept in chain-particle cluster-motion, from frozen glassy state to melt state, is the 2D soft nano-scale mosaic structure formed by 8 orders of 2D interface excitation (IE) loop-flows, from small to large in inverse cascade and rearrangement structure in cascade along local one direction. IE has additional repulsive energy and extra vacancy volume. IE results from that the instantaneous synchronal polarized electron charge coupling pair is able to parallel transport on the interface between two neighboring chain-particles with antiparallel delocalization. This structure accords with de Gennes’ mosaic structure picture, from which we can directly deduce glass transition temperature, melt temperature, free volume fraction, critical entangled chain length, and activation energy to break solid lattice. This is also the inherency maximum order-potential structure in random systems.展开更多
The structure and electronic properties of Co_(2)Ge_(10)^(-)anion and its neutral counterpart were investigated by anion photoelectron spectroscopy and theoretical calculations.The experimental vertical detachment ene...The structure and electronic properties of Co_(2)Ge_(10)^(-)anion and its neutral counterpart were investigated by anion photoelectron spectroscopy and theoretical calculations.The experimental vertical detachment energy of Co_(2)Ge_(10)^(-)was measured to be 2.86±0.08 eV.The lowest-energy isomer of Co_(2)Ge_(10)^(-)is in a doublet state and has a cage-like structure with Cs symmetry,which can be constructed by a tetragonal bipyramid on top of a pentagonal bipyramid and these two bipyramid structures share a common Co atom.The most stable structure of neutral Co_(2)Ge_(10)resembles its anionic counterpart and it is in a triplet state.The natural population analysis showed that the inner Co atom of both the anionic and neutral Co_(2)Ge_(10)acquires negative charge from the neighboring Ge atoms.The outer Co atom has a larger spin moment than the inner Co atom,indicating that the magnetic moments of Co_(2)Ge_(10)^(-/0)are mainly contributed by the outer Co atom.Analyses of the density of states and molecular orbitals indicated that there are a few highly delocalized molecular orbitals in Co_(2)Ge_(10)^(-),which are mainly contributed by Ge 4s atomic orbitals.展开更多
Monovalent anions,with relatively low charge density,exhibit weak bond energy with Zn^(2+)ions,which facilitates the solubility of Zn salts and the regulation of solvation structures.In this study,zinc bis(aminosulfat...Monovalent anions,with relatively low charge density,exhibit weak bond energy with Zn^(2+)ions,which facilitates the solubility of Zn salts and the regulation of solvation structures.In this study,zinc bis(aminosulfate)(Zn(NH_(2)SO_(3))_(2))with a monovalent anion,NH_(2)SO_(3)^(-),was synthesized and dissolved in different ratios of dimethyl sulfoxide(DMSO)and H_(2)O as electrolytes for Zn-ion batteries(ZIBs).From the perspective of game theory,the influences of DMSO and H_(2)O on the solvation structure and electrochemical performance of the Zn(NH_(2)SO_(3))_(2)based electrolytes has been meticulously discussed.Computations and spectra analysis indicate that DMSO molecules are reluctant to penetrate the primary solvation structure of Zn^(2+)ions.Indeed,increasing DMSO in electrolytes can induce a transition from solvent-separated ion pairs(SSIP)to contact ion pairs(CIP),resulting in an enrichment of anions in the primary solvation structure.This alteration can significantly suppress parasitic reactions,enhance nucleation density,and refine the deposition morphology during the Zn plating process,leading to superior cyclic stability and high coulombic efficiency(CE)of Zn//Cu and Zn//Zn cells.However,the enrichment of anions in the primary solvation structure also inhibits the activity of Zn^(2+)ions,amplifies the polarization effect,and engenders a sluggish ionization dynamics,resulting in the low energy conversion efficiency of the battery.These findings underscore the influence of the anion ratio within the primary solvation structure on electrochemical properties of electrolytes for ZIBs,which may be a pivotal determinant in the Zn deposition process.展开更多
Habitat fragmentation in forest ecosystems poses a major threat to biodiversity,disrupting ecological corridors,limiting gene flow,and threatening persistence,especially for forest-dependent species.Among these specie...Habitat fragmentation in forest ecosystems poses a major threat to biodiversity,disrupting ecological corridors,limiting gene flow,and threatening persistence,especially for forest-dependent species.Among these species,woodland specialist bryophytes represent one of the most endangered groups,with Dicranum viride,an epiphytic moss of high conservation value protected under international regulations,exemplifying this conservation concern.Despite its legal status,the factors that influence its genetic connectivity and dispersal potential remain poorly understood.In this study,we integrated molecular analyses based on genome-wide single-nucleotide polymorphism(SNP)markers with spatial modelling,including least-cost path(LCP)analyses and circuit-based connectivity models,to assess the impact of forest continuity and management on the genetic structure and ecological corridors of D.viride across temperate forest ecosystems of Central Europe.Our results revealed a complex dispersal dynamic that combines short-distance clonal propagation with rare long-distance dispersal events.Genetic clustering analyses indicated that long-term forest continuity supports unique genetic lineages.LCP analyses and circuit-based connectivity models demonstrated that naturally regenerating forests(reflecting management regime)and forests with long-term continuity(reflecting habitat age and historical stability)provide dispersal corridors with the highest habitat permeability.Our findings highlight the critical role of long-term habitat stability in maintaining the genetic diversity and population dynamics of D.viride.Conservation strategies should prioritise the protection of mature forests,the maintenance of ecological corridors,and the integration of retention forestry practices to support epiphytic bryophytes.Our study improves the understanding of how landscape connectivity influences the persistence of rare epiphytic bryophytes,offering practical insights for the conservation of biodiversity and sustainable forest management.展开更多
基金supported by Fundamental Research Funds for the Central Universities(No.lzujbky-2024-05)Innovation Foundation of Provincial Education Department of Gansu(2024B-005)+1 种基金Scientific Department of Gansu(24CXGA083,24CXGA024,JK2024-28,JK2024-32,23CXJA0007)Industrial Support Plan Project of Provincial Education Department of Gansu(2025CYZC-003 and CYZC-2024-10).
文摘As a key storage facility, the structural safety of large oil tanks is directly related to the stable operation of the energy system. The static pressure caused by the change of liquid level is one of the main loads in the service process of storage tanks, which determines the structural deformation and damage risk. To explore the structural deformation properties under the change of liquid levels and provide a theoretical basis for the prevention and control of damage risk, this paper systematically analyzes the mechanical response of storage tanks under the pressures induced by different liquid levels based on the shell theory. Combined with the finite element software COMSOL, the radial displacement and stress-strain distribution under different liquid levels are simulated to verify the accuracy and effectiveness of the proposed theoretical model. The increase in liquid level and radius aggravates the radial deformation and makes the risk point move up, while the increase in wall thickness can effectively reduce the deformation response. Suggestions on the monitoring zone and damage risk prevention measures have also been given to instruct the safe operation of oil tanks. The research provides theoretical support for the optimization design of storage tank structures, the construction of advanced structural health monitoring system and the prevention and control of damage risk.
文摘Based on Rhetorical Structure Theory(RST),this study intends to investigate into the typical features of rhetorical relations in Chinese EFL learners’argumentative writing and their relationship with writing quality.A set of 60 essays(30 with the highest scores and another 30 with the lowest scores)were drawn from SWECCL(Spoken and Written English Corpus of Chinese Learners).These essays were then cut into elementary discourse units and manually annotated with rhetorical relations.Research findings show that there is no significant difference in terms of the total numbers and types of rhetorical relations between the two proficiency groups.However,comparisons of the rhetorical relations both at the intra-paragraph and at the inter-paragraph level indicate statistical differences between the two groups.
文摘The coexistence theory of slag structure and it's application to calculation of the oxidizing capabilities of slag melts is described. It is shown that the law of mass action can be widely applied to the calculation of oxidizing capabilities of slag melts in combination with the coexistence theory of slag structure.For slag melts containing basic oxides FeO and MnO, their oxidizing capabilities can be expressed by N Fe tO =N FeO +6N Fe 2O 3 , while for slag melts containing basic oxides CaO, MgO, etc., in addition to FeO and MnO, their oxidizing capabilities can be given as N Fe tO =N FeO +6N Fe 2O 3 +8N Fe 3O 4 .
基金supported by National Natural Science Foundation of China(Grant No. 50875210)
文摘Scissor-like element has a number of applications in deployable structures such as planar deployable structure (PDS) and ring deployable structure(RDS). However, the mobility analysis of the multi-loop deployable structures is made more difficulty by the traditional mobility formula, because the deployable structure is a very complex structure with multi-loop. Therefore, On the basis of screw theory, the calculation method of mobility of deployable structures of SLE is thoroughly discussed. In order to investigate the mobility, decomposing and composing structures(DCS) are developed, and the basic units are able to be obtained. On the basis of the deployable structures’ geometrical characteristics, there exists a closed-loop quadrilateral structure and some non-closed-loop quadrilateral structures in PDS. Also, a six legs parallel structure is present in RDS. The basic units’ mobility can be solved by both the methods of screw theory and topology constraint graphs. Then, composing the related basic units, the formula of planar deployable structures’ mobility can be built and solves the mobility of ring deployable structure. The analysis method solves the mobility analysis of the multi-loop deployable structures which is difficulty by the traditional method, and plays an important role in further research about the mobility of other complex deployable structures.
文摘Structural synthesis for 4-DOF parallel manipulators using screw theory issystematically studied. Motion properties and constraint conditions of 4-DOF parallel manipulatorsaccording to the relationship between screw and reciprocal screw are analyzed. Mathematicalexpressions for constraint screws and twist screws of moving platform are constructed, and allpossible limbs, which provide one or more force constraints, are enumerated. Finally, a parallelmanipulator with 3-rotation-DOF and 1-translation-DOF is used as an example to describe thesynthesis procedure for symmetrical and non-symmetrical 4-DOF parallel manipulators.
基金Project supported by the Natural Science Foundation of Shaanxi Province, China （Grant No 2005F06）.
文摘The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.
基金Projects(51504109,51504107)supported by the National Natural Science Foundation of China
文摘Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.
基金This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06)
文摘The title compound [CH3OC6H4NHNHCSNH2] has been characterized by ele- mental analysis, IR, electronic absorption spectra and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2/c with a = 25.071(5), b = 5.9292(12), c = 14.938(3) ?, β = 118.40(3)o, Mr = 197.26 (C8H11N3OS), V = 1953.3(7) ?3, Z = 8, Dc = 1.342 g/cm3, F(000) = 832, μ = 0.296 mm-1, R = 0.0647 and wR = 0.1433. In the crystal lattice, there exist some intermolecular hydrogen bonds, π-π stacking interactions and C–H…π supramolecular interactions to stabilize the crystal structure. The density functional theory (DFT) calculations at the B3LYP/6-31G* level, charge distributions and thermodynamic properties at different temperature have been performed, showing the sulfur and nitrogen atoms have bigger negative charges because they are the potential sites reacting with the metallic ions.
基金Under the auspices of the National Natural Science Foundation of China(No.40335049,40471059)
文摘This paper brings forward the concept of stability of the spatial structure of urban agglomeration(UA)based on Central Place Theory by introducing centrality index and fractal theory.Before assessment,K=4 is selected as parameter to calculate centrality index and fractal dimension(K represents the quantitive relationship between city and the counties in Central Place Theory),and then found the number of nodes,the type of spatial structure,the spatial allocation of nodes with different hierarchy affecting the stability of spatial structure.According to spatial contact direction and the level of stability,UAs in China are classified into five types.Finally,it is posed as a further question that how to use hierarchical relation K=6 and K=7 in central place system to coordinate with the assessment of stability of soatial structure is brought forward.
基金supported by the National Key Research and Development Program of China(Grant Nos.2017YFC1501600 and 2017YFC1501601)。
文摘To improve understanding of essential aspects that influence forecasting of tropical cyclones(TCs),the National Key Research and Development Program,Ministry of Science and Technology of the People's Republic of China conducted a five-year project titled“Key Dynamic and Thermodynamic Processes and Prediction for the Evolution of Typhoon Intensity and Structure”(KPPT).Through this project,new understandings of TC intensification,including outer rainbanddriven secondary eyewall formation and the roles of boundary layer dynamics and vertical wind shear,and improvements to TC data assimilation with integrated algorithms and adaptive localizations are achieved.To promote a breakthrough in TC intensity and structure forecasting,a new paradigm for TC evolution dynamics(i.e.,the correlations,interactions,and error propagation among the triangle of TC track,intensity,and structure)is proposed;and an era of dynamic-constrained,big-data driven,and strongly coupled data assimilation at the subkilometer scale and seamless prediction is expected.
基金supported by the Aeronautical Science Foundation of China (Grant No 2003ZG51069)
文摘First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 （BFO）. Local spin density approximation （LSDA） plus U （LSDA＋U） treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states （dz2 and dx2-v2）, and Fe-3d t2g were split into one doublet states（dze and dyz） and one singlet states（dzy） after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz （on the top of Fe） were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.
基金Project supported by the Natural Science Foundation of ShaanXi Province of China (Grant No 2005F06)Northwest University(NWU) Graduate Innovation and Creativity Funds (Grant No 08YZZ47)
文摘This paper investigates the effect of Nb doping on the electronic structure and optical properties of Sr2TiO4 by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory （DFT）.The calculated results reveal that due to the electron doping,the Fermi level shifts into conduction bands（CBs） for Sr2NbxTi1-xO4 with x=0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes,and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region.The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.
基金Supported by the National Natural Science Foundation of China (No. 20573088)
文摘A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structures of BS （C∞v, ^1∑^＋） and BS2^- （O∞h, ^1∑g^＋） prove to be similar to the previously reported BO and BO2 with systematically lower electron detachment energies. Small boron sulfide clusters are found to favor the formation of -B=S groups which function basically as a-radicals and dominate the ground-state structures of the systems. The perfect linear B（BS）2^-（D∞h, ^3∑g） and beautiful equilateral triangle B（BS）3^- （D3h,^2A1”） turn out to be analogous to the well-known C2v BH2 and O3h BH3, respectively. The electron affinities of BS, BS2, B（BS）2 and B（BS）3 are predicted to be 2.3, 3.69, 3.00 and 3.45 eV, respectively. The electron detachment energies calculated for BS^-, BS2^-, B（BS）2^-, and B（BS）3^- may facilitate future photoelectron spectroscopy measurements to characterize the geometrical and electronic structures of these anions.
文摘In this study, a new method for conversion of solid finite element solution to beam finite element solution is developed based on the meta-modeling theory which constructs a model consistent with continuum mechanics. The proposed method is rigorous and efficient compared to a typical conversion method which merely computes surface integration of solid element nodal stresses to obtain cross-sectional forces. The meta-modeling theory ensures the rigorousness of proposed method by defining a proper distance between beam element and solid element solutions in a function space of continuum mechanics. Results of numerical verification test that is conducted with a simple cantilever beam are used to find the proper distance function for this conversion. Time history analysis of the main tunnel structure of a real ramp tunnel is considered as a numerical example for the proposed conversion method. It is shown that cross-sectional forces are readily computed for solid element solution of the main tunnel structure when it is converted to a beam element solution using the proposed method. Further, envelopes of resultant forces which are of primary importance for the purpose of design, are developed for a given ground motion at the end.
基金supported by the National Science Foundation of China under the grant 10425105the National Basic Research Program under the grant 2005CB321704.
文摘We give here an overview of the orbital-flee density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.
文摘The anomalous dimensions of the quantum fields are the Hausdorff dimensiongrad. The present candidate of the renormalization constant is the generalized Cantor discontinuum. The Hausdorff dimensiongrad of the Minkowski space time is based upon the point set with σ-length on light cone.
文摘A basic concept in chain-particle cluster-motion, from frozen glassy state to melt state, is the 2D soft nano-scale mosaic structure formed by 8 orders of 2D interface excitation (IE) loop-flows, from small to large in inverse cascade and rearrangement structure in cascade along local one direction. IE has additional repulsive energy and extra vacancy volume. IE results from that the instantaneous synchronal polarized electron charge coupling pair is able to parallel transport on the interface between two neighboring chain-particles with antiparallel delocalization. This structure accords with de Gennes’ mosaic structure picture, from which we can directly deduce glass transition temperature, melt temperature, free volume fraction, critical entangled chain length, and activation energy to break solid lattice. This is also the inherency maximum order-potential structure in random systems.
基金supported by the National Natural Science Foundation of China(Nos.92461313,12074387,and 92161114)the Innovation Capability Support Program of Shaanxi Province(No.2023-CX-TD-49).
文摘The structure and electronic properties of Co_(2)Ge_(10)^(-)anion and its neutral counterpart were investigated by anion photoelectron spectroscopy and theoretical calculations.The experimental vertical detachment energy of Co_(2)Ge_(10)^(-)was measured to be 2.86±0.08 eV.The lowest-energy isomer of Co_(2)Ge_(10)^(-)is in a doublet state and has a cage-like structure with Cs symmetry,which can be constructed by a tetragonal bipyramid on top of a pentagonal bipyramid and these two bipyramid structures share a common Co atom.The most stable structure of neutral Co_(2)Ge_(10)resembles its anionic counterpart and it is in a triplet state.The natural population analysis showed that the inner Co atom of both the anionic and neutral Co_(2)Ge_(10)acquires negative charge from the neighboring Ge atoms.The outer Co atom has a larger spin moment than the inner Co atom,indicating that the magnetic moments of Co_(2)Ge_(10)^(-/0)are mainly contributed by the outer Co atom.Analyses of the density of states and molecular orbitals indicated that there are a few highly delocalized molecular orbitals in Co_(2)Ge_(10)^(-),which are mainly contributed by Ge 4s atomic orbitals.
基金supported by the National Natural Science Foundation of China(51972187 and 22279068)the Natural Science Foundation of Shandong Province(ZR2023ME182)the Fundation of Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Anhui University of Technology)(GFST2024KF03)。
文摘Monovalent anions,with relatively low charge density,exhibit weak bond energy with Zn^(2+)ions,which facilitates the solubility of Zn salts and the regulation of solvation structures.In this study,zinc bis(aminosulfate)(Zn(NH_(2)SO_(3))_(2))with a monovalent anion,NH_(2)SO_(3)^(-),was synthesized and dissolved in different ratios of dimethyl sulfoxide(DMSO)and H_(2)O as electrolytes for Zn-ion batteries(ZIBs).From the perspective of game theory,the influences of DMSO and H_(2)O on the solvation structure and electrochemical performance of the Zn(NH_(2)SO_(3))_(2)based electrolytes has been meticulously discussed.Computations and spectra analysis indicate that DMSO molecules are reluctant to penetrate the primary solvation structure of Zn^(2+)ions.Indeed,increasing DMSO in electrolytes can induce a transition from solvent-separated ion pairs(SSIP)to contact ion pairs(CIP),resulting in an enrichment of anions in the primary solvation structure.This alteration can significantly suppress parasitic reactions,enhance nucleation density,and refine the deposition morphology during the Zn plating process,leading to superior cyclic stability and high coulombic efficiency(CE)of Zn//Cu and Zn//Zn cells.However,the enrichment of anions in the primary solvation structure also inhibits the activity of Zn^(2+)ions,amplifies the polarization effect,and engenders a sluggish ionization dynamics,resulting in the low energy conversion efficiency of the battery.These findings underscore the influence of the anion ratio within the primary solvation structure on electrochemical properties of electrolytes for ZIBs,which may be a pivotal determinant in the Zn deposition process.
基金supported by the Wrocław University of Environmental and Life Sciences(Poland)as the Ph.D.research programme“Bon doktoranta SD UPWr”N020/0002/22.
文摘Habitat fragmentation in forest ecosystems poses a major threat to biodiversity,disrupting ecological corridors,limiting gene flow,and threatening persistence,especially for forest-dependent species.Among these species,woodland specialist bryophytes represent one of the most endangered groups,with Dicranum viride,an epiphytic moss of high conservation value protected under international regulations,exemplifying this conservation concern.Despite its legal status,the factors that influence its genetic connectivity and dispersal potential remain poorly understood.In this study,we integrated molecular analyses based on genome-wide single-nucleotide polymorphism(SNP)markers with spatial modelling,including least-cost path(LCP)analyses and circuit-based connectivity models,to assess the impact of forest continuity and management on the genetic structure and ecological corridors of D.viride across temperate forest ecosystems of Central Europe.Our results revealed a complex dispersal dynamic that combines short-distance clonal propagation with rare long-distance dispersal events.Genetic clustering analyses indicated that long-term forest continuity supports unique genetic lineages.LCP analyses and circuit-based connectivity models demonstrated that naturally regenerating forests(reflecting management regime)and forests with long-term continuity(reflecting habitat age and historical stability)provide dispersal corridors with the highest habitat permeability.Our findings highlight the critical role of long-term habitat stability in maintaining the genetic diversity and population dynamics of D.viride.Conservation strategies should prioritise the protection of mature forests,the maintenance of ecological corridors,and the integration of retention forestry practices to support epiphytic bryophytes.Our study improves the understanding of how landscape connectivity influences the persistence of rare epiphytic bryophytes,offering practical insights for the conservation of biodiversity and sustainable forest management.
