Atomically‐dispersed copper sites coordinated with nitrogen‐doped carbon(Cu–N–C)can provide novel possibilities to enable highly selective and active electrochemical CO_(2) reduction reactions.However,the construc...Atomically‐dispersed copper sites coordinated with nitrogen‐doped carbon(Cu–N–C)can provide novel possibilities to enable highly selective and active electrochemical CO_(2) reduction reactions.However,the construction of optimal local electronic structures for nitrogen‐coordinated Cu sites(Cu–N_(4))on carbon remains challenging.Here,we synthesized the Cu–N–C catalysts with atomically‐dispersed edge‐hosted Cu–N_(4) sites(Cu–N_(4)C_(8))located in a micropore between two graphitic sheets via a facile method to control the concentration of metal precursor.Edge‐hosted Cu–N_(4)C_(8) catalysts outperformed the previously reported M–N–C catalysts for CO_(2)‐to‐CO conversion,achieving a maximum CO Faradaic efficiency(FECO)of 96%,a CO current density of–8.97 mA cm^(–2) at–0.8 V versus reversible hydrogen electrode(RHE),and over FECO of 90%from–0.6 to–1.0 V versus RHE.Computational studies revealed that the micropore of the graphitic layer in edge‐hosted Cu–N_(4)C_(8) sites causes the d‐orbital energy level of the Cu atom to shift upward,which in return decreases the occupancy of antibonding states in the*COOH binding.This research suggests new insights into tailoring the locally coordinated structure of the electrocatalyst at the atomic scale to achieve highly selective electrocatalytic reactions.展开更多
The inter-relation between zero-field splitting （ZFS） parameters and local lattice structures of the （CrSe4）6 clusters in ZnSe semiconductors has been established by using the complete diagonalization （of the ene...The inter-relation between zero-field splitting （ZFS） parameters and local lattice structures of the （CrSe4）6 clusters in ZnSe semiconductors has been established by using the complete diagonalization （of the energy matrix） method. On the basis of this, the local lattice distortions, the ZFS parameters D, a, F and the optical spectrum for Cr2＋ ions doped into ZnSe are theoretically investigated, and the contributions of the spin singlets have been taken into account. The calculated ZFS parameters are in good agreement with the experimental values. From our calculations, the tetragonal distortion parameters AR = 0.091A and Aθ = 4.28° of Cr2＋ in ZnSe are acquired, and the results suggest that there exists a tetragonal expansion distortion for the local lattice structure of （CrSe4）6- clusters in ZnSe crystals. The influence of the spin singlets on ZFS parameters is also discussed, indicating that the contributions to ZFS parameters a and F cannot be ignored.展开更多
The Myerson value introduced by Mayerson(Math Oper Res 2:225-229,1977)is a solution for cooperative games under the partial cooperation structures described by graphs,in which feasible coalitions are connected but the...The Myerson value introduced by Mayerson(Math Oper Res 2:225-229,1977)is a solution for cooperative games under the partial cooperation structures described by graphs,in which feasible coalitions are connected but their structures are ignored.To extend the Myerson value,we define a mapping to describe local structures of coalitions and obtain a new solution for cooperative games,called Myerson value with local structures.We propose an ax iomatic characterization of the Myerson value associated with local cooperative structures.展开更多
The time sequence of longitudinal velocity component at different vertical locations in turbulent boundary layer was finely measured in a wind tunnel. The concept of coarse_grained velocity structure functions, which ...The time sequence of longitudinal velocity component at different vertical locations in turbulent boundary layer was finely measured in a wind tunnel. The concept of coarse_grained velocity structure functions, which describes the relative motions of straining and compressing for multi_scale eddy structures in turbulent flows, was put forward based on the theory of locally multi_scale average. Based on the consistency between coarse_grained velocity structure function and Harr wavelet transformation,detecting method was presented, by which the coherent structures and their intermittency was identified by multi_scale flatness factor calculated by locally average structure function. Phase_averaged evolution course for multi_scale coherent eddy structures in wall turbulence were extracted by this conditional sampling to educe scheme. The dynamics course of multi_scale coherent eddy structures and their effects on statistics of turbulent flows were studied.展开更多
The optical rogue wave(RW),known as a short-lived extraordinarily high amplitude dynamics phenomenon with small appearing probabilities,plays an important role in revealing and understanding the fundamental physics of...The optical rogue wave(RW),known as a short-lived extraordinarily high amplitude dynamics phenomenon with small appearing probabilities,plays an important role in revealing and understanding the fundamental physics of nonlinear wave propagations in optical systems.The random fiber laser(RFL),featured with cavity-free and“modeless”structure,has opened up new avenues for fundamental physics research and potential practical applications combining nonlinear optics and laser physics.Here,the extreme event of optical RW induced by noise-driven modulation instability that interacts with the cascaded stimulated Brillouin scattering,the quasi-phase-matched four-wave mixing as well as the random mode resonance process is observed in a Brillouin random fiber laser comb(BRFLC).Temporal and statistical characteristics of the RWs concerning their emergence and evolution are experimentally explored and analyzed.Specifically,temporally localized structures with high intensities including chair-like pulses with a sharp leading edge followed by a trailing plateau appear frequently in the BRFLC output,which can evolve to chair-like RW pulses with adjustable pulse duration and amplitude under controlled conditions.This investigation provides a deep insight into the extreme event of RWs and paves the way for RW manipulation for its generation and elimination in RFLs through adapted laser configuration.展开更多
Functional research on biological macromolecules must fcus on specific loca regions.PDBlocal is aweb-based tool developed to overcome the limitations of traditional molecular visualization tools forthre-dimensional(3D...Functional research on biological macromolecules must fcus on specific loca regions.PDBlocal is aweb-based tool developed to overcome the limitations of traditional molecular visualization tools forthre-dimensional(3D)inspection of local regions.PDBlocal provides an intuitive and easy-to-manipulate web page interface and some new useful functions.It can kep loca regions flashing,display sequence text that is dynamically consistent with the 3D structure in local appearance undermultiple local manipulations,use two scenes to help users inspect the same local region withdifferent statuses,list all historical manipulation statuses with a tree structure,llow users toannotate regions ofinterest,and save ll historical statuses and other data to a web server for futureresearch.PDBlocal has met expectations and shown satisfactory performance for both expert andnovice users.This tool is available at http:/labsystem.scuec.edu.cn/pdblocal/.展开更多
In this paper, the finite symmetry transformation group of the （2＋1）-dimensional coupled Burgers equation is studied by the modified direct method, and with the help of the truncated Painleve′ expansion approach, ...In this paper, the finite symmetry transformation group of the （2＋1）-dimensional coupled Burgers equation is studied by the modified direct method, and with the help of the truncated Painleve′ expansion approach, some special localized structures for the （2＋1）-dimensional coupled Burgers equation are obtained, in particular, the dromion-like and solitoff-like structures.展开更多
With an extended mapping approach and a linear variable separation method, new families of variable separation solutions （including solitary wave solutions, periodic wave solutions, and rational function solutions） ...With an extended mapping approach and a linear variable separation method, new families of variable separation solutions （including solitary wave solutions, periodic wave solutions, and rational function solutions） with arbitrary functions for （3＋1）-dimensionai Burgers system is derived. Based on the derived excitations, we obtain some novel localized coherent structures and study the interactions between solitons.展开更多
The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and th...The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and the rim π-bonds with larger localization form reactive regions for formation of buckminsterfullerene.展开更多
The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La a...The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.展开更多
Owing to anionic redox,cathode materials containing layered Li-rich Mn-based oxides(LLOs)are promising for the development of next-generation lithium-ion batteries(LIBs)with a large energy density(~500–600 Wh·kg...Owing to anionic redox,cathode materials containing layered Li-rich Mn-based oxides(LLOs)are promising for the development of next-generation lithium-ion batteries(LIBs)with a large energy density(~500–600 Wh·kg^(−1)).However,these LLOs are easily degraded during cycling,which limits their lifespan.So far,the degradation mechanism is still under debate.Herein,LLOs are post-treated through implantation with energetic Ti ion flux(Ti-LLO),which modifies the structure of LLOs both at the surface and within the bulk.Unlike the dominant R3m phase(73.24%)observed in LLOs,the phase structure of Ti-LLO is altered,with Li-rich C2/m accounting for 67.72%in the bulk,alongside the formation of a thin(approximately 2 nm),uniform,and continuous Li-Ti-O spinel layer at the surface.Apart from phase structure changes,chemical valence states of transition metals and O,as well as their evolution,are analyzed and compared to charge transport kinetics to elucidate their contributions to the enhanced discharge capacity in Ti-LLOs.Besides,the role of the Li-Ti-O spinel layer at the surface in providing anticorrosion protection at the interface of LLOs/electrolyte during cycling is evaluated.As a result,we demonstrate that a superhigh discharge capacity(335.3 mAh·g^(−1))at 0.1 C can be achieved,along with prolonged cycling stability(showing capacity retention of approximately 80%after 500 cycles at 1 C)through these modifications.Moreover,we confirmed the universality of the strategy by implanting other ions,which offers practical strategies for achieving high performance in LLO cathode materials through thermodynamics and kinetics pathways.展开更多
By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of （NiF6）4- clusters in AMF3 （A=K, Rb; M=Zn, Cd, Ca） and K2ZnF4 series are studied using the complet...By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of （NiF6）4- clusters in AMF3 （A=K, Rb; M=Zn, Cd, Ca） and K2ZnF4 series are studied using the complete energy matrix based on the double spin-orbit coupling parameter model for configuration ions in a tetragonal ligand field. The results indicate that the contribution of ligand to spin-orbit coupling interaction should be considered for our studied systems. Moreover, the relationships between D and the spin-obit coupling coefficients as well as the average parameter and the divergent parameter are discussed.展开更多
Identifying influential nodes in complex networks is one of the most significant and challenging issues,which may contribute to optimizing the network structure,controlling the process of epidemic spreading and accele...Identifying influential nodes in complex networks is one of the most significant and challenging issues,which may contribute to optimizing the network structure,controlling the process of epidemic spreading and accelerating information diffusion.The node importance ranking measures based on global information are not suitable for large-scale networks due to their high computational complexity.Moreover,they do not take into account the impact of network topology evolution over time,resulting in limitations in some applications.Based on local information of networks,a local clustering H-index(LCH)centrality measure is proposed,which considers neighborhood topology,the quantity and quality of neighbor nodes simultaneously.The proposed measure only needs the information of first-order and second-order neighbor nodes of networks,thus it has nearly linear time complexity and can be applicable to large-scale networks.In order to test the proposed measure,we adopt the susceptible-infected-recovered(SIR)and susceptible-infected(SI)models to simulate the spreading process.A series of experimental results on eight real-world networks illustrate that the proposed LCH can identify and rank influential nodes more accurately than several classical and state-of-the-art measures.展开更多
In this work,the local structure and transport properties of three typical alkali chlorides(LiCl,NaCl,and KCl)were investigated by our newly trained deep potentials(DPs).We extracted datasets from ab initio molecular ...In this work,the local structure and transport properties of three typical alkali chlorides(LiCl,NaCl,and KCl)were investigated by our newly trained deep potentials(DPs).We extracted datasets from ab initio molecular dynamics(AIMD)calculations and used these to train and validate the DPs.Large-scale and long-time molecular dynamics simulations were performed over a wider range of temperatures than AIMD to confirm the reliability and generality of the DPs.We demonstrated that the generated DPs can serve as a powerful tool for simulating alkali chlorides;the DPs also provide results with accuracy that is comparable to that of AIMD and efficiency that is similar to that of empirical potentials.The partial radial distribution functions and angle distribution functions predicted using the DPs are in close agreement with those derived from AIMD.The estimated densities,self-diffusion coefficients,shear viscosities,and electrical conductivities also matched well with the AIMD and experimental data.This work provides confidence that DPs can be used to explore other systems,including mixtures of chlorides or entirely different salts.展开更多
Identifying influential nodes in complex networks is essential for network robust and stability,such as viral marketing and information control.Various methods have been proposed to define the influence of nodes.In th...Identifying influential nodes in complex networks is essential for network robust and stability,such as viral marketing and information control.Various methods have been proposed to define the influence of nodes.In this paper,we comprehensively consider the global position and local structure to identify influential nodes.The number of iterations in the process of k-shell decomposition is taken into consideration,and the improved k-shell decomposition is then put forward.The improved k-shell decomposition and degree of target node are taken as the benchmark centrality,in addition,as is well known,the effect between node pairs is inversely proportional to the shortest path length between two nodes,and then we also consider the effect of neighbors on target node.To evaluate the performance of the proposed method,susceptible-infected(SI)model is adopted to simulate the spreading process in four real networks,and the experimental results show that the proposed method has obvious advantages over classical centrality measures in identifying influential nodes.展开更多
Local structure and luminescent properties of lead phosphate glasses containing rare earth ions were studied. Optically active ions such as Eu^3＋, Dy^3＋, Tb^3＋ and Er^3＋ were chosen as dopants. The local structure...Local structure and luminescent properties of lead phosphate glasses containing rare earth ions were studied. Optically active ions such as Eu^3＋, Dy^3＋, Tb^3＋ and Er^3＋ were chosen as dopants. The local structure was verified using X-ray diffraction and Fourier transform inflared （FT-IR） spectroscopy. The visible luminescence bands recorded for the studied samples corresponded to ^5D0→^7Fj （J=0÷4） transitions of Eu^3＋, ^4F9/2→^6Hj/2 （J=11÷15） transitions of Dy^3＋, ^5D3→^7FJ, （J＇=1÷6） and ^5Da→^7FJ （J=3÷6） transitions of Tb^3＋, and ^4S1/2→^4I15/2 transitions of Er^3＋.展开更多
According to the structure features of Fe80P20, A series of clusters Fe4P were designed and focused on studying the stability of local structure, charge distribution and chemical bond, Using the DFT method, energy and...According to the structure features of Fe80P20, A series of clusters Fe4P were designed and focused on studying the stability of local structure, charge distribution and chemical bond, Using the DFT method, energy and structure of Fe4P clusters were optimized and analyzed. The computational results showed that the energy of cluster 1（2） has the lowest energy, and the possibility of its existence in the Fe80P20 is high. Analyzing the transition states among the clusters, it was found that the clusters in the doublet state are more stable than those in the quartet state. The numbers of the Fe-P bond in the clusters play important roles in the cluster stability and electrons transfer properties, The more numbers of Fe-P bonds in the clusters, the higher the cluster stability, and the weaker the ability of P atom to get electron, The number of Fe atoms, which has bonding interactions with the P atom, is direct proportional to the average 3d orbit population of Fe atom. Basing on the orbital population, average magnetic moments of each Fe atom in the Fe4P clusters were calculated, and they are all smaller than that of single metal Fe atom. This suggests that all Fe4P clusters have soft magnetic property and they are expected to be perfect material for preparing soft magnetic apparatus.展开更多
In soft sensor field, just-in-time learning(JITL) is an effective approach to model nonlinear and time varying processes. However, most similarity criterions in JITL are computed in the input space only while ignoring...In soft sensor field, just-in-time learning(JITL) is an effective approach to model nonlinear and time varying processes. However, most similarity criterions in JITL are computed in the input space only while ignoring important output information, which may lead to inaccurate construction of relevant sample set. To solve this problem, we propose a novel supervised feature extraction method suitable for the regression problem called supervised local and non-local structure preserving projections(SLNSPP), in which both input and output information can be easily and effectively incorporated through a newly defined similarity index. The SLNSPP can not only retain the virtue of locality preserving projections but also prevent faraway points from nearing after projection,which endues SLNSPP with powerful discriminating ability. Such two good properties of SLNSPP are desirable for JITL as they are expected to enhance the accuracy of similar sample selection. Consequently, we present a SLNSPP-JITL framework for developing adaptive soft sensor, including a sparse learning strategy to limit the scale and update the frequency of database. Finally, two case studies are conducted with benchmark datasets to evaluate the performance of the proposed schemes. The results demonstrate the effectiveness of LNSPP and SLNSPP.展开更多
In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, b...In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, but most of them are experimentally inaccessible under conventional synthetic conditions.Screening out unfeasible structures is crucial for the selection of synthetic targets with desired functions.The local interatomic distance（LID） criteria are a set of structure rules strictly obeyed by all existing zeolite framework types. Using these criteria, many unfeasible hypothetical structures have been detected. However, to calculate their LIDs, all hypothetical structures need to be fully optimized without symmetry constraints. When evaluating a large number of hypothetical structures, such calculations may become too computationally expensive due to the forbiddingly high degree of freedom. Here, we propose calculating LIDs among structures optimized with symmetry constraints and using them as new structure evaluation criteria, i.e., the LIDsymcriteria, to screen out unfeasible hypothetical structures. We find that the LIDsymcriteria can detect unfeasible structures as many as the original non-symmetric LID criteria do, yet require at least one order of magnitude less computation at the initial geometry optimization stage.展开更多
基金National Research Foundation of Korea,Grant/Award Numbers:NRF‐2019M3D1A1079303,NRF‐2021R1A2C1011415,NRF‐2021R1A2C3004019。
文摘Atomically‐dispersed copper sites coordinated with nitrogen‐doped carbon(Cu–N–C)can provide novel possibilities to enable highly selective and active electrochemical CO_(2) reduction reactions.However,the construction of optimal local electronic structures for nitrogen‐coordinated Cu sites(Cu–N_(4))on carbon remains challenging.Here,we synthesized the Cu–N–C catalysts with atomically‐dispersed edge‐hosted Cu–N_(4) sites(Cu–N_(4)C_(8))located in a micropore between two graphitic sheets via a facile method to control the concentration of metal precursor.Edge‐hosted Cu–N_(4)C_(8) catalysts outperformed the previously reported M–N–C catalysts for CO_(2)‐to‐CO conversion,achieving a maximum CO Faradaic efficiency(FECO)of 96%,a CO current density of–8.97 mA cm^(–2) at–0.8 V versus reversible hydrogen electrode(RHE),and over FECO of 90%from–0.6 to–1.0 V versus RHE.Computational studies revealed that the micropore of the graphitic layer in edge‐hosted Cu–N_(4)C_(8) sites causes the d‐orbital energy level of the Cu atom to shift upward,which in return decreases the occupancy of antibonding states in the*COOH binding.This research suggests new insights into tailoring the locally coordinated structure of the electrocatalyst at the atomic scale to achieve highly selective electrocatalytic reactions.
基金supported by the National Natural Science Foundation of China(Grant Nos.11274235 and 11104190)the Doctoral Education Fund of Education Ministry of China(Grant No.20110181120112)
文摘The inter-relation between zero-field splitting （ZFS） parameters and local lattice structures of the （CrSe4）6 clusters in ZnSe semiconductors has been established by using the complete diagonalization （of the energy matrix） method. On the basis of this, the local lattice distortions, the ZFS parameters D, a, F and the optical spectrum for Cr2＋ ions doped into ZnSe are theoretically investigated, and the contributions of the spin singlets have been taken into account. The calculated ZFS parameters are in good agreement with the experimental values. From our calculations, the tetragonal distortion parameters AR = 0.091A and Aθ = 4.28° of Cr2＋ in ZnSe are acquired, and the results suggest that there exists a tetragonal expansion distortion for the local lattice structure of （CrSe4）6- clusters in ZnSe crystals. The influence of the spin singlets on ZFS parameters is also discussed, indicating that the contributions to ZFS parameters a and F cannot be ignored.
基金the National Natural Science Foundation of China(No.11571222).
文摘The Myerson value introduced by Mayerson(Math Oper Res 2:225-229,1977)is a solution for cooperative games under the partial cooperation structures described by graphs,in which feasible coalitions are connected but their structures are ignored.To extend the Myerson value,we define a mapping to describe local structures of coalitions and obtain a new solution for cooperative games,called Myerson value with local structures.We propose an ax iomatic characterization of the Myerson value associated with local cooperative structures.
文摘The time sequence of longitudinal velocity component at different vertical locations in turbulent boundary layer was finely measured in a wind tunnel. The concept of coarse_grained velocity structure functions, which describes the relative motions of straining and compressing for multi_scale eddy structures in turbulent flows, was put forward based on the theory of locally multi_scale average. Based on the consistency between coarse_grained velocity structure function and Harr wavelet transformation,detecting method was presented, by which the coherent structures and their intermittency was identified by multi_scale flatness factor calculated by locally average structure function. Phase_averaged evolution course for multi_scale coherent eddy structures in wall turbulence were extracted by this conditional sampling to educe scheme. The dynamics course of multi_scale coherent eddy structures and their effects on statistics of turbulent flows were studied.
基金supported by the National Natural Science Foundation of China (Grant No.62105180)the Natural Science Foundation of Shandong Province (Grant Nos.ZR2020MF110 and ZR2020MF118)+2 种基金the Taishan Scholar Foundation of Shandong Province (Grant No.tsqn202211027)the Qilu Young Scholar Program of Shandong Universitythe National Grant Program for High-level Returning Oversea Talents (2023).
文摘The optical rogue wave(RW),known as a short-lived extraordinarily high amplitude dynamics phenomenon with small appearing probabilities,plays an important role in revealing and understanding the fundamental physics of nonlinear wave propagations in optical systems.The random fiber laser(RFL),featured with cavity-free and“modeless”structure,has opened up new avenues for fundamental physics research and potential practical applications combining nonlinear optics and laser physics.Here,the extreme event of optical RW induced by noise-driven modulation instability that interacts with the cascaded stimulated Brillouin scattering,the quasi-phase-matched four-wave mixing as well as the random mode resonance process is observed in a Brillouin random fiber laser comb(BRFLC).Temporal and statistical characteristics of the RWs concerning their emergence and evolution are experimentally explored and analyzed.Specifically,temporally localized structures with high intensities including chair-like pulses with a sharp leading edge followed by a trailing plateau appear frequently in the BRFLC output,which can evolve to chair-like RW pulses with adjustable pulse duration and amplitude under controlled conditions.This investigation provides a deep insight into the extreme event of RWs and paves the way for RW manipulation for its generation and elimination in RFLs through adapted laser configuration.
基金supported by the International Science and Technology Cooperation Key Projects of the Chinese Ministry of Science and Technology(2009DFB30340)National Major Projects of China(2016ZX08010004-004)+2 种基金National Natural Sciences Foundation of China(81373379)Natural Science Foundation of Hubei Province of China(2012FFB07402)Fundamental Research Funds for the Central Universities in China(SouthCentral University for Nationalities,CZY12004).
文摘Functional research on biological macromolecules must fcus on specific loca regions.PDBlocal is aweb-based tool developed to overcome the limitations of traditional molecular visualization tools forthre-dimensional(3D)inspection of local regions.PDBlocal provides an intuitive and easy-to-manipulate web page interface and some new useful functions.It can kep loca regions flashing,display sequence text that is dynamically consistent with the 3D structure in local appearance undermultiple local manipulations,use two scenes to help users inspect the same local region withdifferent statuses,list all historical manipulation statuses with a tree structure,llow users toannotate regions ofinterest,and save ll historical statuses and other data to a web server for futureresearch.PDBlocal has met expectations and shown satisfactory performance for both expert andnovice users.This tool is available at http:/labsystem.scuec.edu.cn/pdblocal/.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11175092)the Scientific Research Fund of Education Department of Zhejiang Province of China (Grant No. Y201017148)K. C. Wong Magna Fund in Ningbo University
文摘In this paper, the finite symmetry transformation group of the （2＋1）-dimensional coupled Burgers equation is studied by the modified direct method, and with the help of the truncated Painleve′ expansion approach, some special localized structures for the （2＋1）-dimensional coupled Burgers equation are obtained, in particular, the dromion-like and solitoff-like structures.
基金The project supported by the Natural Science Foundation of Zhejiang Province under Grant Nos.Y606128 and Y604106the Natural Science Foundation of Zhejiang Lishui University under Grant Nos.FC06001 and QN06009
文摘With an extended mapping approach and a linear variable separation method, new families of variable separation solutions （including solitary wave solutions, periodic wave solutions, and rational function solutions） with arbitrary functions for （3＋1）-dimensionai Burgers system is derived. Based on the derived excitations, we obtain some novel localized coherent structures and study the interactions between solitons.
文摘The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and the rim π-bonds with larger localization form reactive regions for formation of buckminsterfullerene.
基金financially supported by the National Key R &D Program of China (No.2022YFB3709300)。
文摘The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.
基金supported by the National Key Research and Development Program of China(2022YFB2502000)the National Natural Science Foundation of China(52201277,52207244,52207245)+1 种基金the Xi'an Young Talent Lifting Program(959202413060)the National Outstanding Youth Foundation of China(52125104).
文摘Owing to anionic redox,cathode materials containing layered Li-rich Mn-based oxides(LLOs)are promising for the development of next-generation lithium-ion batteries(LIBs)with a large energy density(~500–600 Wh·kg^(−1)).However,these LLOs are easily degraded during cycling,which limits their lifespan.So far,the degradation mechanism is still under debate.Herein,LLOs are post-treated through implantation with energetic Ti ion flux(Ti-LLO),which modifies the structure of LLOs both at the surface and within the bulk.Unlike the dominant R3m phase(73.24%)observed in LLOs,the phase structure of Ti-LLO is altered,with Li-rich C2/m accounting for 67.72%in the bulk,alongside the formation of a thin(approximately 2 nm),uniform,and continuous Li-Ti-O spinel layer at the surface.Apart from phase structure changes,chemical valence states of transition metals and O,as well as their evolution,are analyzed and compared to charge transport kinetics to elucidate their contributions to the enhanced discharge capacity in Ti-LLOs.Besides,the role of the Li-Ti-O spinel layer at the surface in providing anticorrosion protection at the interface of LLOs/electrolyte during cycling is evaluated.As a result,we demonstrate that a superhigh discharge capacity(335.3 mAh·g^(−1))at 0.1 C can be achieved,along with prolonged cycling stability(showing capacity retention of approximately 80%after 500 cycles at 1 C)through these modifications.Moreover,we confirmed the universality of the strategy by implanting other ions,which offers practical strategies for achieving high performance in LLO cathode materials through thermodynamics and kinetics pathways.
文摘By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of （NiF6）4- clusters in AMF3 （A=K, Rb; M=Zn, Cd, Ca） and K2ZnF4 series are studied using the complete energy matrix based on the double spin-orbit coupling parameter model for configuration ions in a tetragonal ligand field. The results indicate that the contribution of ligand to spin-orbit coupling interaction should be considered for our studied systems. Moreover, the relationships between D and the spin-obit coupling coefficients as well as the average parameter and the divergent parameter are discussed.
基金Project supported by the National Natural Foundation of China(Grant No.11871328)the Shanghai Science and Technology Development Funds Soft Science Research Project(Grant No.21692109800).
文摘Identifying influential nodes in complex networks is one of the most significant and challenging issues,which may contribute to optimizing the network structure,controlling the process of epidemic spreading and accelerating information diffusion.The node importance ranking measures based on global information are not suitable for large-scale networks due to their high computational complexity.Moreover,they do not take into account the impact of network topology evolution over time,resulting in limitations in some applications.Based on local information of networks,a local clustering H-index(LCH)centrality measure is proposed,which considers neighborhood topology,the quantity and quality of neighbor nodes simultaneously.The proposed measure only needs the information of first-order and second-order neighbor nodes of networks,thus it has nearly linear time complexity and can be applicable to large-scale networks.In order to test the proposed measure,we adopt the susceptible-infected-recovered(SIR)and susceptible-infected(SI)models to simulate the spreading process.A series of experimental results on eight real-world networks illustrate that the proposed LCH can identify and rank influential nodes more accurately than several classical and state-of-the-art measures.
基金the financial support provided by the National Natural Science Foundation of China(Grant U1407202 and Grant U1407126)。
文摘In this work,the local structure and transport properties of three typical alkali chlorides(LiCl,NaCl,and KCl)were investigated by our newly trained deep potentials(DPs).We extracted datasets from ab initio molecular dynamics(AIMD)calculations and used these to train and validate the DPs.Large-scale and long-time molecular dynamics simulations were performed over a wider range of temperatures than AIMD to confirm the reliability and generality of the DPs.We demonstrated that the generated DPs can serve as a powerful tool for simulating alkali chlorides;the DPs also provide results with accuracy that is comparable to that of AIMD and efficiency that is similar to that of empirical potentials.The partial radial distribution functions and angle distribution functions predicted using the DPs are in close agreement with those derived from AIMD.The estimated densities,self-diffusion coefficients,shear viscosities,and electrical conductivities also matched well with the AIMD and experimental data.This work provides confidence that DPs can be used to explore other systems,including mixtures of chlorides or entirely different salts.
文摘Identifying influential nodes in complex networks is essential for network robust and stability,such as viral marketing and information control.Various methods have been proposed to define the influence of nodes.In this paper,we comprehensively consider the global position and local structure to identify influential nodes.The number of iterations in the process of k-shell decomposition is taken into consideration,and the improved k-shell decomposition is then put forward.The improved k-shell decomposition and degree of target node are taken as the benchmark centrality,in addition,as is well known,the effect between node pairs is inversely proportional to the shortest path length between two nodes,and then we also consider the effect of neighbors on target node.To evaluate the performance of the proposed method,susceptible-infected(SI)model is adopted to simulate the spreading process in four real networks,and the experimental results show that the proposed method has obvious advantages over classical centrality measures in identifying influential nodes.
基金Project supported by the Science and Higher Education (N N204 313937)
文摘Local structure and luminescent properties of lead phosphate glasses containing rare earth ions were studied. Optically active ions such as Eu^3＋, Dy^3＋, Tb^3＋ and Er^3＋ were chosen as dopants. The local structure was verified using X-ray diffraction and Fourier transform inflared （FT-IR） spectroscopy. The visible luminescence bands recorded for the studied samples corresponded to ^5D0→^7Fj （J=0÷4） transitions of Eu^3＋, ^4F9/2→^6Hj/2 （J=11÷15） transitions of Dy^3＋, ^5D3→^7FJ, （J＇=1÷6） and ^5Da→^7FJ （J=3÷6） transitions of Tb^3＋, and ^4S1/2→^4I15/2 transitions of Er^3＋.
文摘According to the structure features of Fe80P20, A series of clusters Fe4P were designed and focused on studying the stability of local structure, charge distribution and chemical bond, Using the DFT method, energy and structure of Fe4P clusters were optimized and analyzed. The computational results showed that the energy of cluster 1（2） has the lowest energy, and the possibility of its existence in the Fe80P20 is high. Analyzing the transition states among the clusters, it was found that the clusters in the doublet state are more stable than those in the quartet state. The numbers of the Fe-P bond in the clusters play important roles in the cluster stability and electrons transfer properties, The more numbers of Fe-P bonds in the clusters, the higher the cluster stability, and the weaker the ability of P atom to get electron, The number of Fe atoms, which has bonding interactions with the P atom, is direct proportional to the average 3d orbit population of Fe atom. Basing on the orbital population, average magnetic moments of each Fe atom in the Fe4P clusters were calculated, and they are all smaller than that of single metal Fe atom. This suggests that all Fe4P clusters have soft magnetic property and they are expected to be perfect material for preparing soft magnetic apparatus.
基金Supported by the National Natural Science Foundation of China(61273160)the Fundamental Research Funds for the Central Universities(14CX06067A,13CX05021A)
文摘In soft sensor field, just-in-time learning(JITL) is an effective approach to model nonlinear and time varying processes. However, most similarity criterions in JITL are computed in the input space only while ignoring important output information, which may lead to inaccurate construction of relevant sample set. To solve this problem, we propose a novel supervised feature extraction method suitable for the regression problem called supervised local and non-local structure preserving projections(SLNSPP), in which both input and output information can be easily and effectively incorporated through a newly defined similarity index. The SLNSPP can not only retain the virtue of locality preserving projections but also prevent faraway points from nearing after projection,which endues SLNSPP with powerful discriminating ability. Such two good properties of SLNSPP are desirable for JITL as they are expected to enhance the accuracy of similar sample selection. Consequently, we present a SLNSPP-JITL framework for developing adaptive soft sensor, including a sparse learning strategy to limit the scale and update the frequency of database. Finally, two case studies are conducted with benchmark datasets to evaluate the performance of the proposed schemes. The results demonstrate the effectiveness of LNSPP and SLNSPP.
基金supported by the National Natural Science Foundation of China(Nos.21622102,21621001 and 21320102001)the National Key Research and Development Program of China(No.2016YFB0701100)
文摘In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, but most of them are experimentally inaccessible under conventional synthetic conditions.Screening out unfeasible structures is crucial for the selection of synthetic targets with desired functions.The local interatomic distance（LID） criteria are a set of structure rules strictly obeyed by all existing zeolite framework types. Using these criteria, many unfeasible hypothetical structures have been detected. However, to calculate their LIDs, all hypothetical structures need to be fully optimized without symmetry constraints. When evaluating a large number of hypothetical structures, such calculations may become too computationally expensive due to the forbiddingly high degree of freedom. Here, we propose calculating LIDs among structures optimized with symmetry constraints and using them as new structure evaluation criteria, i.e., the LIDsymcriteria, to screen out unfeasible hypothetical structures. We find that the LIDsymcriteria can detect unfeasible structures as many as the original non-symmetric LID criteria do, yet require at least one order of magnitude less computation at the initial geometry optimization stage.
