Finite symmetry transformation group and localized structures of the (2+1)-dimensional coupled Burgers equation

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.

New Exact Solutions and Localized Structures for (3+1)-Dimensional Burgers System

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.

Tailoring local structures of atomically dispersed copper sites for highly selective CO_(2) electroreduction

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.

LOCALIZED MOLECULAR ORBITAL STUDY ON ELECTRONIC STRUCTURES OF BOWL-SHAPED AROMATIC HYDROCARBONS

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.

Revealing structure correlation between ionic liquid and metal-organic framework matrix

Solid-state batteries are rising rapidly in response to the fast-increasing energy demand.Metal-organic framework(MOF) loaded with ionic liquids has brought new opportunities for solid-state batteries owing to its good interfacial compatibility and high ionic conductivity. MOF-808 is selected to be filled with Li-contained ionic liquid for structure and ion dynamics investigation using nuclear magnetic resonance(NMR) and X-ray diffraction.This study finds that the introduced ionic liquid would partially soften the matrix of MOF-808 and thus yield amorphous phase. By selective isotope replacement under cycling symmetric ^(6)Li metal cell, Li^(+)ion is observed to mainly go cross ionic liquid in the open channel of matrix under potential polarization.

MULTI-SCALE COHERENT STRUCTURES IN TURBULENT BOUNDARY LAYER DETECTED BY LOCALLY AVERAGED VELOCITY STRUCTURE FUNCTIONS

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.

PDBlocal:A web-based tool for local inspectionof biological macromolecular 3D structures

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/.

Zero-field splitting parameters and local structures for tetragonal Cr^(2+) centers in Cr^(2+)-doped ZnSe semiconductors

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.

LOCALIZED STUDIES ON ELECTRONIC STRUCTURE AND CHEMICAL BOND FOR [NCCuS_2MoS_2]^(2-) CLUSTER

The canonical and locatized molecutar orbiters of [NCCuS_2NoS_2]^(2-) cluster were calculated by means of CNDO quantum chemistry method. Then the energy and properties of corresponding chemicat bonds were discussed, especially, Cu-Sb-No three center conjugated π bonds and No-St-No conjugated π bonds were accounted for.

LOCALIZED INDO STUDY OF THE ELECTRONIC STRUCTURE OF Sc(Sc_6Cl_(12)Co)

Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).Based on the analysis of the composition of the molecular orbitals and bond orders,it was pointed out that the interstitial transition metal atom Co in the octahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc- Cl is mainly ionic in character.There are nine valence molecular orbitals in the cluster.

Fundamental Perspectives on the Electrochemical Water Applications of Metal-Organic Frameworks

Metal-organic frameworks(MOFs),a family of highly porous materials possessing huge surface areas and feasible chemical tunability,are emerging as critical functional materials to solve the growing challenges associated with energy-water systems,such as water scarcity issues.In this contribution,the roles of MOFs are highlighted in electrochemical-based water applications(i.e.,reactions,sensing,and separations),where MOF-based functional materials exhibit outstanding performances in detecting/removing pollutants,recovering resources,and harvesting energies from different water sources.Compared with the pristine MOFs,the efficiency and/or selectivity can be further enhanced via rational structural modulation of MOFs(e.g.,partial metal substitution)or integration of MOFs with other functional materials(e.g.,metal clusters and reduced graphene oxide).Several key factors/properties that affect the performances of MOF-based materials are also reviewed,including electronic structures,nanoconfined effects,stability,conductivity,and atomic structures.The advancement in the fundamental understanding of these key factors is expected to shed light on the functioning mechanisms of MOFs(e.g.,charge transfer pathways and guest-host interactions),which will subsequently accelerate the integration of precisely designed MOFs into electrochemical architectures to achieve highly effective water remediation with optimized selectivity and long-term stability.

Set pair three-way overlapping community discovery algorithm for weighted social internet of things

There are many problems in Social Internet of Things(IoTs),such as complex topology information,different degree of association between nodes and overlapping communities.The idea of set pair information grain computing and clustering is introduced to solve the above problems so as to accurately describe the similarity between nodes and fully explore the multi-community structure.A Set Pair Three-Way Overlapping Community Discovery Algorithm for Weighted Social Internet of Things(WSIoT-SPTOCD)is proposed.In the local network structure,which fully considers the topological information between nodes,the set pair connection degree is used to analyze the identity,difference and reverse of neighbor nodes.The similarity degree of different neighbor nodes is defined from network edge weight and node degree,and the similarity measurement method of set pair between nodes based on the local information structure is proposed.According to the number of nodes'neighbors and the connection degree of adjacent edges,the clustering intensity of nodes is defined,and an improved algorithm for initial value selection of k-means is proposed.The nodes are allocated according to the set pair similarity between nodes and different communities.Three-way community structures composed of a positive domain,boundary domain and negative domain are generated iteratively.Next,the overlapping node set is generated according to the calculation results of community node membership.Finally,experiments are carried out on artificial networks and real networks.The results show that WSIoT-SPTOCD performs well in terms of standardized mutual information,overlapping community modularity and F1.

Probing microstructure of solid-state synthesized LiCoO_(2)with MAS NMR spectroscopy

LiCoO_(2)is an important category of active cathode materials in lithium-ion batteries due to its high compacted electrode density,good thermal stability,and stable voltage platform.Recent works on LiCoO_(2)have focused on the realization of higher charging voltages to fully utilize its high theoretical capacity.However,an unambiguous atomic-level local probe is essential for the understanding of structure-function correlation.Here we employ highresolution solid-state nuclear magnetic resonance(NMR)spectroscopy to study the local atomic environments in LiCoO_(2)synthesized with three common sintering methods.While one-dimensional 7Li NMR shows distinct linewidth and subtle dependence on lithium over-stoichiometry,both 7Li and 59Co relaxation times are highly dependent on the sintering method.We prove that the two-step sintering method favors the elimination of unreacted Co3O4,thereby enabling the best discharge capacity in all-solid-state lithium batteries assembled with LiCoO_(2)/LGPS/LiIn,which is in accordance with its narrowest 7Li linewidth and the longest 7Li/59Co T1.

Collaborative effect between single-atom Re and S vacancy on modulating localized electronic structure of MoS_(2) catalysts for alkaline hydrogen evolution

Optimizing the catalytic activity and stability of molybdenum disulfide (MoS_(2)) towards alkaline hydrogen evolution reaction (HER) is significant for sustaining green hydrogen. A moderate localized electronic structure of active sites plays a crucial role in determining the activity and stability of the catalysts, yet how to construct such localized electronic structure still remains indeterminacy. Enlightened by theoretical prediction, herein, the introduction of both single-atom Re and the adjacent S vacancy in MoS_(2) (denoted as Re-MoS_(2)-Vs) exhibits collaborative effect on regulating the localized electronic structure of active sites (viz. Re-(S, Vs)-Mo). Such regulated electronic structure helps to decrease the energy barrier of the water dissociation and optimize hydrogen adsorption energy for enhancing alkaline HER performance. Most importantly, Mo-S bonds in the above local Re-(S, Vs)-Mo configurations are also strengthened for preventing the leaching of Mo and S atoms and then ensuring the long-time stability. Consequently, the deliberately designed Re-MoS_(2)-Vs with a Re coordination number of ~ 5.0 is experimentally verified to exhibit a comparable electrocatalytic performance and robust operational stability over 120 h. This strategy provides a promising guidance for modulating the electronic structure of MoS_(2) based catalysts via double-tuning atomic-scale local configuration for HER applications.

Influence of pH Value on Photocatalytic Activity of Bi4Ti3O12 Crystals Obtained by Hydrothermal Method

Bi4Ti3O12 （BIT） crystals were controllably synthesized via a facile hydrothermal process without adding any surfactant or template. The morphologies of BIT with nanosphere, nanoplate, nanobelt, and nanosheet can be selectively obtained by adjusting the pH value of the reactant. The formation mechanisms of these distinctive morphologies were then discussed based on the structural analysis of samples obtained at different pH values. BIT sample prepared at pH=1 showed the highest photocatalytic activity under visible light irradiation. The photocatalytic activities difference for the BIT samples synthesized at different pH values was studied based on their shape, size, and the variation of local structure.

Ab initio Study on Spectral Properties of Charge-Compensated Ce^3＋ in NaF

We report an ab initio〉/I〉 study of spectral properties of Ce^3＋ doped at Na＋ site of the NaF crys-tal, with the charge imbalance compensated by two oxygen substitutions for fluoride （OF＇） in the first coordination shell or two sodium vacancies （VNa＇） in the second coordination sphere. Density functional theory calculations within the supercell model are first performed to op-timize the local structures of the charge-compensated Ce^3＋, based on which Ce-centered embedded clusters are constructed and wave function-based CASSCF/CASPT2/RASSI-SO calculations are carried out to obtain the energies of 4f1 and 5d1 levels. By comparing the calculated 4f→5d transition energies with experimental excitation spectra at low temper-atures, the lowest 4f→5d transition band peaked at 390 nm is assigned to the Ce^3＋ with charge compensation by two coordinating OF＇ substitutions, rather than to the Ce^3＋ with compensation by two VNa0 vacancies, as proposed earlier. The electronic reason for the large redshift （by -8000 cm-1） of the lowest 4f→5d transition as induced by the two nearby OF＇ substitutions is analyzed in terms of the changes in the centroid shift and crystal-field splitting.

Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2＋-doped Perovskite Fluorides

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.

Influential nodes identification in complex networks based on global and local information

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.

Learning Bayesian network structure with immune algorithm

Finding out reasonable structures from bulky data is one of the difficulties in modeling of Bayesian network （BN）, which is also necessary in promoting the application of BN. This pa- per proposes an immune algorithm based method （BN-IA） for the learning of the BN structure with the idea of vaccination. Further- more, the methods on how to extract the effective vaccines from local optimal structure and root nodes are also described in details. Finally, the simulation studies are implemented with the helicopter convertor BN model and the car start BN model. The comparison results show that the proposed vaccines and the BN-IA can learn the BN structure effectively and efficiently.