演化经济学实证分析方法的论理结构研究

日本的演化经济学对实证分析方法的探索至少有两个特点:一是根据经济体系的特点,把发生论和机能论分开使用,并使其相互补充;二是对经济体系演化的论理结构做出独特的安排。既区分生物进化和社会体系演化的不同,又强调其相似性,是演化经济学实证分析方法的关键。

A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in aqueous solutions and its applications in binary and ternary aqueous solutions

A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.

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.

DFT Study on Molecular Structures and ROS Scavenging Mechanisms of Novel Antioxidants from Lespedeza Virgata

The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation.

Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN

The electronic structures and optical properties of rocksalt indium nitride （INN） under pressure were studied using the first-principles calculation by considering the exchange and correlation potentials with the generalized gradient approximation. The calculated lattice constant shows good agreement with the experimental value. It is interestingly found that the band gap energy Eg at the F or X point remarkably increases with increasing pressure, but Eg at the L point does not increase obviously. The pressure coefficient of Eg is calculated to be 44 meV/GPa at the F point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states.

Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid

The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311＋ G（2d,2p） method. The potential energy surfaces （PES） along the O-N and O-O bonds have been scanned at CCSD（T）/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82A^° and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35A^° has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO2 and NO2.

Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory

The difference of energy and electronic structure of V, Nb, and Ta in different crystalline structures were investigated by different methods in density functional theory （DFT）. Lattice constants, total energies, and densities of states of these metals were calculated using the plane-wave pseudopotential method in DFT. Results were compared with those of projector augmented wave method, CALPHAD method, and experiments. Total energy and electronic structure analyses showed that valence electrons mostly transferred from s to p or d state, changing obviously with both the crystal structure and the elemental period number from V to Ta and leading to stronger cohesion, higher cohesive energy and more stable lattice of heavier metals.

X-ray and DFT Study of Glaucocalyxin A Compound with Cytotoxic Activity

The title compound glaucocalyxin A （1） （Ta,14β-dihydroxy-ent-kaur-16-en-3,15-dione） iso- lated from the leaves of isodon excisoides was characterized by IR, 1H NMR, 13C NMR, 1H-1H COSY, HMQC, HMBC, and EIMS, and its crystal structure was determined by singlecrystal X-ray diffraction. The X-ray crystal structure revealed that the molecular backbone of the chosen crystal is a tetracyclic system, including three six-membered rings and a five- membered ring, and the three six-membered rings are in a chair-like conformation. The five-membered ring adopts a twisted envelope-like conformation, and its geometrical param- eters were compared with theoretical calculations at the B3LYP and HF level of theory. The molecules form extensive networks through the intra- and intermolecular hydrogen bonds. The experimental NMR data were interpreted with the aid of magnetic shielding constant calculations, by means of the GIAO （gauge-Including atomic orbitals） method. Calculated and experimental results were compared with a satisfactory level of agreement. Molecular electrostatic potential map was used in an attempt to identify key features of the diterpenoid glaucocalyxin A that is necessary for its activity. Calculations of molecular electrostatic po- tential and stabilization energies suggest that the protonation of glaucocalyxin A will be able to occur on carbonyl oxygen atoms.

Atomistic simulation of defected magnesium hydroxide as flame retardants

The mechanical properties and the point defect energy of magnesium hydroxide（Mg（OH）2） were studied using the molecular dynamics. Moreover, the microelectronic structure of Mg（OH）2 with point defects in the bulk and on its surface were investigated using the first principles. The simulation results indicate that Mg（OH）2 was easily modified by other cations because of its strong, favorable interstitial and substitution defects via point defect energy calculation. Mg（OH）2 can provide high-efficiency flame retardancy because of the strong OH（OH Schottky defect） or H bond（H Frenkel defect and Schottky defect）. The potential model of Mg（OH）2 was established, and molecular dynamics simulation was used to investigate the relations between the crystal structure and the mechanical properties. Mg（OH）2 with special morphology such as nano-sheets was a prior consideration to maintain the composite mechanical properties. The detailed electronic structures of Mg（OH）2 with defects were determined. This work may provide theoretical guidance for choosing dopant element and reveal the element doping mechanism of Mg（OH）2.

DEVELOPMENT OF EXTRINSIC FABRY PEROT FIBER SENSOR AND ITS APPLICATION TO SMART MATERIALS

In the work of developing extrinsic fabry perot interferometric (EFPI), the key technology of polishing fiber optic endfaces and coating the multilayer of dielectric films on them is raised and resolved to settle the disturbance and stability problem of EFPI, which simplifies the sensing system, improves the sensor performance and reduces the cost. In this paper, the relations between the output interferential light intensity and the F P cavity length are calculated based on the theory of mode field coupling. The EFPI fiber optic sensor is adhered to a distributed smart laminate beam to detect vibration frequency and axial strain value, the results coincident with the results tested by PZT.

Static load test and load transfer mechanism study of squeezed branch and plate pile in collapsible loess foundation

As a special geological phenomenon, the character of collapsible loess foundation is collapsible when penetrated by water. This character leads to the soil losing load bearing capacity largely and may lead to foundation failure. Pile is a popular foundation used in collapsible loess. The squeezed branch and plate pile is a new type of pile developed in recent years and has not be used in a project before. In this paper three squeezed branch and plate piles are tested in collapsible loess after immersion processing. The results may be used for reference in similar construction project, and to provide theoretical references for de- signing of the squeezed branch and plate piles in engineering practice.

Sanders＇ Mid-long Cylindrical Shell Theory and its Application to Ocean Engineering Structures

The cylindrical shell is one of the main structural parts in ocean engineering structures.These cylinders are mostly of medium length,which means that the radius of the cross section is significantly smaller than the length of the cylindrical shell.From the viewpoint of the shell theory,they belong to the mid-long cylindrical shell category.To solve mechanical problems on this kind of structure,especially a cracked cylindrical shell,analysis based on shell theory is necessary.At present the generally used solving system for the mid-long cylindrical shell is too complicated,difficult to solve,and inapplicable to engineering.This paper introduced the Sanders' mid-long cylindrical shell theory which reduces the difficulty of the solution process,and will be suitable for solving problems with complicated boundary conditions.On this basis,the engineering applications of this theory were discussed in conjunction with the problem of a mid-long cylindrical shell having a circumferential crack.The solution process is simple,and the closed form solution can usually be found.In practical engineering applications,it gives satisfactory precision.

Design of p-n homojunctions in metal-free carbon nitride photocatalyst for overall water splitting

Two-dimensional(2D)carbon nitride(CN)photocatalysts are attracting extensive attention owing to their excellent photocatalytic properties.In this study,we successfully prepared CN materials with heterogeneous structures via hydrothermal treatment,high-temperature roasting,ball milling,sintering,and other processes.Benefitting from interface interactions in hybrid architectures,the CN photocatalysts exhibited high photocatalytic activity.The rate of hydrogen production using these CN photocatalysts reached 17028.82μmol h^(−1)g^(−1),and the apparent quantum efficiency was 11.2%at 420 nm.The ns-level time-resolved photoluminescence(PL)spectra provided information about the time-averaged lifetime of fluorescence charge carriers;the lifetime of the charge carriers causing the fluorescence of CN reached 9.99 ns.Significantly,the CN photocatalysts displayed satisfactory results in overall water splitting without the addition of sacrificial agents.The average hydrogen and oxygen production rates were 270.95μmol h^(−1)g^(−1)and 115.21μmol h^(−1)g^(−1)in 7 h,respectively,which were promising results for the applications of the catalysts in overall water splitting processes.We investigated the high efficiency of the prepared CN photocatalysts via a series of tests(UV-vis diffuse reflectance spectroscopy,photocurrent response measurements,PL emission spectroscopy,time-resolved PL spectroscopy,and Brunauer-Emmett-Teller analysis).Furthermore,the Mott-Schottky plot and current-voltage curve were acquired via electrochemical tests.The fabricated CN photocatalyst had a small p-n junction in its heterogeneous structure,which further enhanced its photocatalytic efficiency.Therefore,this work can promote the development of CN photocatalysts.

Reliability based multiobjective optimization for design of structures subject to random vibrations

Based on a multiobjective approach whose objective function (OF) vector collects stochastic reliability performance and structural cost indices, a structural optimization criterion for mechanical systems subject to random vibrations is presented for supporting engineer’s design. This criterion differs from the most commonly used conventional optimum design criterion for random vibrating structure, which is based on minimizing displacement or acceleration variance of main structure responses, without considering explicitly required performances against failure. The proposed criterion can properly take into account the design-reliability required performances, and it becomes a more efficient support for structural engineering decision making. The multiobjective optimum (MOO) design of a tuned mass damper (TMD) has been developed in a typical seismic design problem, to control structural vibration induced on a multi-storey building structure excited by nonstationary base acceleration random process. A numerical example for a three-storey building is developed and a sensitivity analysis is carried out. The results are shown in a useful manner for TMD design decision support.

Initial Pre-stress Finding and Structural Behaviors Analysis of Cable Net Based on Linear Adjustment Theory

The tensile cable-strut structure is a self-equilibrate pre-stressed system.The initial pre-stress cal- culation is the fundamental structural analysis.A new numerical procedure was developed.The force density method is the cornerstone of analytical formula,and then introduced into linear adjustment theory;the least square least norm solution,the optimized initial pre-stress,is yielded.The initial pre-stress and structural performances of a particular single-layer saddle-shaped cable-net structure were analyzed with the developed method,which is proved to be efficient and correct.The modal analyses were performed with respect to various pre-stress levels.Finally,the structural performances were investigated comprehensively.

Electronic Structure and Magnetic Properties of Cr-Doped AlN

To understand the electronic and magnetic properties, we have studied Cr-doped zinc-blende AlN system in detail by applying a first-principle plane wave pseudopotential method based on the density functional theory within the local spin density approximation. The analyses of the band structures, density of states, exchange interactions, and magnetic moments show that Al1-xCrxN alloys may exhibit a half-metallic ferromagnetism character, that Cr in the diluted doping limit forms near-midgap deep levels, and that the total magnetization of the cell is 3μB per Cr atom, which does not change with Cr concentration. Moreover, we have succeeded in predicting that Al1-xCrzN alloys in x = 0.0625 has a very high Curie temperature, and lind that ferromagnetic exchange interaction between magnetic dopants is short-ranged.

Rock burst prevention based on dissipative structure theory

Dynamic collapses of deeply mined coal rocks are severe. In order to explore new ideas for rock burst pre- vention, the relationship between entropy equations and dissipative structure was studied, and a con- cept-rock burst activity system （RAS） was proposed and its entropy was analyzed. The energy features of RAS were analyzed, and the relationship between electromagnetic radiation （EMR） intensity E and dis- sipated energy Ud was initially established. We suggest that rock burst normally happens only when d1S - 〈〈 -des in RAS; RAS is the dissipative structure before collapse, and after which it become a new orderly structure, i.e., a ＂dead＂, a statically orderly structure. We advanced that the effective way to prevent rock burst is to introduce entropy to the system for it keeps the system away from the dissipative structure. E and Ud of RAS are positively related, which is used as a bridge between dissipative structure theory and rock burst prevention engineering applications. Based on this, and using the data of rock burst prevention for working face No. 250205up of Yanbei coal mine, an engineering verification for the dissipative struc- ture of RAS was carried out. which showed good results.

Differences of grain-refining effect of Sc and Ti additions in aluminum by empirical electron theory analysis

The differences of grain-refining effect between Sc and Ti additions in aluminum,which cannot be substantially explained by traditional theories,were carefully studied.The empirical electron theory(EET) of solids and molecules was employed to calculate the valence electron structures(VES) of Al3Ti and Al3Sc.The conclusions can be drawn that,in the two alloys Al-Ti and Al-Sc,the different valence electron structures of Al3Ti and Al3Sc and the consequent differences of growth habit of the two particles,and the different interfacial electron density between particles and matrix fundamentally lead to the differences of grain-refining effect between Sc and Ti additions on aluminum and make Sr the better grain-refiner of aluminum.

Giorgio Vasari and Mannerist Architecture： A Marriage of Beauty and Function in Urban Spaces

The first part of this essay deals with Giorgio Vasari＇s conception of architecture in sixteenth-century Italy, and the second part examines Vasari＇s practical application of one of his constructions, the loggia （open gallery or arcade） or corridoio （corridor）. The essay also discusses the merits of Vasari＇s open gallery （loggia） as a vernacular architectural construct with egalitarian functions and Vasari＇s principles of architecture （design, rule, order, and proportion） and beauty （delight and necessity） for the formulation of the theory of art in Mannerism, a sixteenth-century style of art.