Atomic orbitals modulated dual functional bimetallic phosphides derived from MOF on MOF structure for boosting high efficient overall water splitting

The electronic modulation characteristics of efficient metal phosphide electrocatalysts can be utilized to tune the performance of oxygen evolution reaction(OER).However,improving the overall water splitting performance remains a challenging task.By building metal organic framework(MOF)on MOF heterostructures,an efficient strategy for controlling the electrical structure of MOFs was presented in this study.ZIF-67 was in-situ synthesized on MIL-88(Fe)using a two-step self-assembly method,followed by low-temperature phosphorization to ultimately synthesize FeP-CoP_(3)bimetallic phosphides.By combining atomic orbital theory and theoretical calculations(density functional theory),the results reveal the successful modulation of electronic orbitals in FeP-CoP_(3)bimetallic phosphides,which are synthesized from MOF on MOF structure.The synergistic impact of the metal center Co species and the phase conjugation of both kinds of MOFs are responsible for this regulatory phenomenon.Therefore,the catalyst demonstrates excellent properties,demonstrating HER 81 mV(η10)in a 1.0 mol L^(−1)KOH solution and OER 239 mV(η50)low overpotentials.The FeP-CoP_(3)linked dual electrode alkaline batteries,which are bifunctional electrocatalysts,have a good electrocatalytic ability and may last for 50 h.They require just 1.49 V(η50)for total water breakdown.Through this technique,the electrical structure of electrocatalysts may be altered to increase catalytic activity.

Design Method for Optimizing the Interactive Interface of Live Broadcasting Platform for the Elderly Users

In the era of network live broadcasting for everyone,the development of live broadcasting platforms is also more intelligent and diversified.However,in the face of a large group of elderly users,the interface interaction design mode used is still mainly based on the interaction mode for young groups,and is not designed for elderly users.Therefore,a design method for optimizing the interaction interface of live broadcasting platform for elderly users was proposed in this study.Firstly,the case study method and Delphi expert survey method were used to determine the design needs of elderly users and the design mode was analysed.Secondly,the orthogonal design principle was used to design a test sample of the interactive interface of live broadcasting platform applicable for the elderly users,and then a user evaluation system was established to calculate the weights of the design elements using hierarchical analysis,and then the predictive relationship between the design mode of the interactive interface of live broadcasting platform and the elderly users was established by Quantitative Theory I.Finally,Genetic Algorithm was applied to generate the optimized design scheme.The results showed that the design method based on the Genetic Algorithm and the combination of Quantitative Theory can scientifically and effectively optimize the design of the interactive interface of the live broadcasting platform for the elderly users,and improve the experience of the elderly users.

电力市场中计算输电电价的一种新方法

该文基于边际成本理论,提出了一种计算输电电价的新方法,在保留边际成本定价中的经济信息的同时,综合考虑了无功电价,又考虑了电网的年收支平衡,最后,通过潮流跟踪法,确定有功、无功电价及固定成本在各个用户间的分配,使定价模型更加合理、完善。经IEEE6节点系统算例证明,该文所提的模型和算法是正确而有效的,具有重要的理论意义和工程实际价值,特别是对于在厂网分开后电网建设以及维护电网稳定的资金筹措有相当的指导价值。

何国柱与朝鲜洪正夏讨论数学问题的由来

清朝康熙年间 ,何国柱等人到朝鲜进行测绘 ,停留期间 ,朝鲜数学家洪正夏、刘寿锡曾与何国柱“论算” .根据中朝历史资料 。

Structural Characterization and Thermal Properties of 1-Amino-1- ethylamino-2,2-dinitroethylene

1-amino-1-ethylamino-2,2-dinitroethylene （AEFOX-7） was synthesized by the reaction of 1,1- diamino-2,2-dinitroethylene （FOX-7） and ethylamine aqueous solution at 92 ℃. The the- oretical investigation on AEFOX-7 was carried out by B3LYP/6-311＋＋G^＊＊ method. The IR frequencies and NMR chemical shifts were performed and compared with the experimental results. The thermal behavior of AEFOX-7 was studied with differential scanning calorimetry and thermal gravity-derivative thermogravimetry methods, and can be divided into a melting process and an exothermic decomposition process. The enthalpy, apparent activation energy and pre-exponential factor of the exothermic decomposition reaction were obtained as 374.88 kJ/mol, 169.7 kJ/mol, and 10^19.24 s^-1, respectively. The critical temperature of thermal explosion of AEFOX-7 is 145.2 ℃. The specific heat capacity of AEFOX-7 was determined with micro-DSC method and theoretical calculation method, and the molar heat capacity is 214.50 J/（mol K） at 298.15 K. The adiabatic time-to-explosion of AEFOX-7 was calculated to be a certain value between 1.38-1.40 s. The thermal stability of AEFOX-7 is much lower than that of FOX-7.

Theoretical investigations on CO oxidation reaction catalyzed by gold nanoparticles

It is crucial to understand the mechanism of low temperature CO oxidation reaction catalyzed by gold nanoparticles so as to find out the origin of the high catalytic reactivity and extend the indus‐trialization applications of nano gold catalysts. In this work, some theoretical works on CO adsorp‐tion, O2 adsorption, atomic oxygen adsorption, formation of surface gold oxide films, reaction mechanisms of CO oxidation involving O2 reaction with CO and O2 dissociation before reacting with CO on gold surfaces and Au/metal oxide were summarized, and the influences of coordination number, charge transfer and relativity of gold on CO oxidation reaction were briefly reviewed. It was found that CO reaction mechanism depended on the systems with or without oxide and the strong relativistic effects might play an important role in CO oxidation reaction on gold catalysts. In particular, the relativistic effects are related to the unique behaviors of CO adsorption, O adsorption, O2 activation on gold surfaces, effects of coordination number and the wide gap between the chem‐ical inertness of bulk gold and high catalytic activity of nano gold. The present work helps us to understand the CO oxidation reaction mechanism on gold catalysts and the influence of relativistic effects on gold catalysis.

A Number Theoretic Function and Its Mean Value Computation

Let p be a prime, n be any positiv e integer, α(n,p) denotes the power of p in the factorization of n! . In this paper, we give an exact computing formula of the mean value ∑ n<Nα(n,p).

Dissociation Pathway Analysis of Thymine under Low Energy VUV Photon Excitation

Photon-induced dissociation pathways of thymine are investigated with vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. The photoionization mass spectra of thymine at different photon energy are measured and presented. By selecting suitable photon energy, exclusively molecular ion m/z=126 is obtained. At photon energy of 12.0 eV, the major ionic fragments at m/z=98, 97, 84, 83, 70, and 55 are obtained, which are assigned to C4H6N2O＋, C4H5N2O＋, C3H4N2O＋ （or C4H6NO＋）, C4H5NO＋, C2NO2＋, and C3H5N＋, respectively. With help of theoretical calculations, the detailed dissociation pathways of thymine at low energy are well established.

Calculation on uniaxial compressive strength of high strength concrete after wrapped by FRP

A theoretical calculation method of the axial compressive strength of a high strength concrete with fibre reinforced plastics (FRP) constraint is proposed. It is shown by test verification that the FRP strength devotion factor used for this method is in accordance with actual conditions. FRP is not up to the ultimate strength when the concrete reaches the ultimate strength, whose strength devotion factor is in the range of 0.28 to 0.59, which is related to an elastic modulus. The method can be used to estimate axial compressive strength of the concrete strengthened with FRP. The theoretical strength is 10% to 30% higher than the measured one. The deviation comes mainly from a non-ideal bonding condition of FRP-concrete interfaces and discrete property of the testing data of compressive strength.

Classification of VxOy^q Clusters by △=2y＋q-5x

Vanadium oxide clusters VxOy^q（x≤8, q=0, ±1） are classified according to the oxidation index （△=2y＋q-5x） of each cluster. Density functional calculations indicate that clusters with the same oxidation index tend to have similar bonding characters, electronic structures, and reactivities. This general rule leads to the findings of new possible ground state struc- tures for V206 and V3O6＋ clusters. This successful application of the classification method on vanadium oxide clusters proves that this method is very effective in studying the bonding properties of early transition metal oxide clusters.

Investigation on Non-covalent Complexes of Cyclodextrins with Li＋ in Gas Phase by Mass Spectrometry

To investigate the non-covalent interaction between cyclodextrins （CD） and lithium ion, a stoichiometry of α-CD, β-CD, heptakis（2,6-di-O-methyl）-β-CD （DM-β-CD）, or heptakis（2,3,6-tri-O-methyl）-β-CD （TM-β-CD） was mixed with lithium salt, respectively, and then incubated at room temperature for 10 min to reach the equilibrium. In posi- tive mode, the electrospray ionization mass spectrometry （ESI-MS） results demonstrated that lithium ion can conjugate to α-, β-, DM-β- or TM-β-CD and form 1：1 stoichiometric non-covalent complexes. The binding of the complexes was further confirmed by collision- induced dissociation. The dissociation constants Kdl of four complexes （Li＋α-CD, Li＋β- CD, Li＋DM-β-CD, and Li＋TM-β-CD） were determined by mass spectrometric titration. The results showed Kdl were 18.7, 26.7, 33.6, 30.5 μmol/L for the complexes of Li＋ with α-CD, β-CD, DM-β-CD, and TM-β-CD, respectively. Kdl for the Li＋ complexes of/3-CD is smaller than that of DM-β-CD due to its steric effect of the partial substituted -CH3. The Kdl for the Li＋ complexes of DM-β-CD is nearly in agreement with that of TM-β-CD, indicating Li＋ is more likely to locate in the small rim of DM-β-CD＇s hydrophobic cavity. The DFT results showed through electrostatic interaction, one Li＋ can strongly conjugate to four neighboring oxygen atoms. For the （α-CD＋Li）＋ complex, one Li＋ may also situate the small rim of α-CD＇s hydrophobic cavity to form a non-specific host-guest complex.

IMPROVEMENT OF MATRIX REPRESENTATION METHOD IN NORMAL FORM THEORY

In this paper, based on the invariant subspace theory and adjoint operator concept of linear operator, a new matrix representation method is proposed to calculate the normal forms of n order general nonlinear dynamic systems. In the method, there is no need to determine the structure of the class of normal forms in advance. Because the subspace is not related to the dimensions of the system and the order of the normal forms directly, it is determined only by a given vector field. So the normal forms with high orders and dimensions can be calculated by the method without difficulties. In this paper, is used the method for selecting the minimal subspace and solving homological equations in the subspace, the examples show that the method is very effective.

A NEW MODEL AND SOLUTION FOR TRANSPORTATION PROBLEM

Transportation problem has many real world applications, it can be solved by linear programming model, but in most time the model exists more for less paradox, this paper considers the reasons for the paradox and search the way to eliminate the phenomenon. First this paper formulates a loose constrained linear programming model for the transportation problem, and gives the definition of the paradox which exists in it, some preliminary notions and one example is also given. Then it gives a table based algorithm for the loose constrained model, the steps of the algorithm and example will follow. The examples show that: (1) It is not a contradictory that transportation problem exists more for less paradox. (2) The loose constrained model is better used in practice for its less total cost. (3) The algorithm is easy to calculate, to study and highly speed to convergence. Finally, comparied with other ways it shows that the loose constrained model can thoroughly eliminate the paradox.

Dynamic software allocation algorithm for saving power in pervasive computing

A novel dynamic software allocation algorithm suitable for pervasive computing environments is proposed to minimize power consumption of mobile devices. Considering the power cost incurred by the computation, communication and migration of software components, a power consumption model of component assignments between a mobile device and a server is set up. Also, the mobility of components and the mobility relationships between components are taken into account in software allocation. By using network flow theory, the optimization problem of power conservation is transformed into the optimal bipartition problem of a flow network which can be partitioned by the max-flow rain-cut algorithm. Simulation results show that the proposed algorithm can save si^nificantlv more energy than existing algorithms.

Computation of Diffusion Activation Energies of C, N in γFe

A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.

PROGRESS OF GREY SYSTEM MODELS

The progress of grey system models is reviewed, and the general grey numbers, the grey sequence op- erators and several most commonly used grey system models are introduced, such as the absolute degree of grey incidence model, the grey cluster model based on endpoint triangular whitenization functions, the grey cluster model based on center-point triangular whitenization functions, the grey prediction model of the model GM （ 1,1）, and the weighted multi-attribute grey target decision model.

AUTONOMOUS AGENT FRAMEWORK AND ITS DECISION-MAKING

Autonomy, a key property associated with the agent, is an important topic in the current research of the agent theory. Although no definition of the agent autonomy is universally accepted, an important aspect of the agent autonomy is the decision-making capability of the agents. This paper investigates the autonomy of the agent, presents a framework for autonomous agent and discusses its decision-making process. Started with introducing a language for representing autonomous agent, a framework is proposed for modeling autonomous agent based on a BDI model and the situation calculus. Finally, a kind of decision-making process of the autonomous agent is presented.

Multiple vehicle routing problem integrated reverse logistics with fuzzy reverse demands

A new type of vehicle routing problem （VRP）, multiple vehicle routing problem integrated reverse logistics （MVRPRL）, is studied. In this problem, there is delivery or pickup （or both） and uncertain features in the demands of the clients. The deliveries of every client as uncertain parameters are expressed as triangular fuzzy numbers. In order to describe MVRPRL, a multi-objective fuzzy programming model with credibility measure theory is constructed. Then the simulationbased tabu search algorithm combining inter-route and intra-route neighborhoods and embedded restarts are designed to solve it. Computational results show that the tabu search algorithm developed is superior to sweep algorithms and that compared with handling each on separate routes, the transportation costs can be reduced by 43% through combining pickups with deliveries.

Theoretical study of stability of metal-N_4 macrocyclic compounds in acidic media

Fe and Co porphyrins and phthalocyanines are excellent catalysts for the oxygen reduction reaction （ORR） and are promising alternatives to Pt in fuel cells. However, the stability of these molecular catalysts in acidic media is poor. This study explores whether demetalation through proton ex- change causes these metal macrocyclic catalysts to be unstable in acidic media. We first present a theoretical scheme for investigating exchange reactions of metal ions in metal macrocyclic com- pounds with protons in acidic media. The equilibrium concentrations of metal ions in solution when various metalloporphyrins （MPs） and metallophthalocyanines （MPcs） are brought into contact with a strongly acidic solution （pH = 1） were then estimated using density functional theory calculations; these values were used to evaluate the stability of these metal macrocyclic compounds against demetalation in acidic media, The results show that Fe, Co, Ni, and Cu phthalocyanines and porphy- rins have considerable resistance to exchange with protons, whereas Cr, Mn, and Zn phthalocya- nines and porphyrins easily undergo demetalation through ion exchange with protons, This sug- gests that the degradation in the ORR activity of Fe and Co macrocyclic molecular catalysts and of carbon materials doped with Fe（Co） and nitrogen, which are believed to have metal-nitrogen coor- dination structures similar to those of macrocyclic molecules as ORR catalytic centers, is not the result of replacement of metal ions by protons. The calculation results show that electron-donating substituents could enhance the stability of Fe and Co phthalocyanines.

Reactions of Group V Metal Atoms with Hydrogen Sulfide： Argon Matrix Infrared Spectra and Theoretical Calculations

The reaction of laser-ablated vanadium, niobium and tantalum atoms with hydrogen sulfide has been investigated using matrix isolation FTIR and theoretical calculations. The metal atoms inserted into the H-S bond of H2S to form the HMSH molecules （M=V, Nb, Ta）, which rearranged to H2MS molecules on annealing for Nb and Ta. The HMSH molecule can also further react with another H2S to form the H2M（SH）2 molecules. These new molecules were identified on the basis of the D2S and H234S isotopic substitutions. DFT （B3LYP and BPW91） theoretical calculations are used to predict energies, geometries, and vibrational frequencies for these novel metal dihydrido complexes and molecules. Reaction mechanism for formation of group V dihydrido complex was investigated by DFT internal reaction coordinate calculations. The dissociation of HVSH gave VS＋H2 on broad band irradiation and reverse reaction happened on annealing. Based on B3LYP calculation releasing hydrogen from HVSH is endothermic only by 13.5 kcal/mol with lower energy barrier of 16.9 kcal/mol.