Powell dynamic identification of displacement parameters of indeterminate thin-walled curve box based on FCSE theory

The FCSE controlling equation of pinned thinwalled curve box was derived and the indeterminate problem of continuous thin-walled curve box with diaphragm was solved based on flexibility theory. With Bayesian statistical theory,dynamic Bayesian error function of displacement parameters of indeterminate curve box was founded. The corresponding formulas of dynamic Bayesian expectation and variance were deduced. Combined with one-dimensional Fibonacci automatic search scheme of optimal step size,the Powell optimization theory was utilized to research the stochastic identification of displacement parameters of indeterminate thin-walled curve box. Then the identification steps were presented in detail and the corresponding calculation procedure was compiled. Through some classic examples,it is obtained that stochastic performances of systematic parameters and systematic responses are simultaneously deliberated in dynamic Bayesian error function. The one-dimensional optimization problem of the optimal step size is solved by adopting Fibonacci search method. And the Powell identification of displacement parameters of indeterminate thin-walled curve box has satisfied numerical stability and convergence,which demonstrates that the presented method and the compiled procedure are correct and reliable.During parameters鈥？iterative processes,the Powell theory is irrelevant with the calculation of finite curve strip element（FCSE） partial differentiation,which proves high computation effciency of the studied method.

Interaction of Photoactive[Fe(CN)_6]^(4-) with TiO_2 Anatase(101) Surface:A Periodic Density Functional Theory Study

The plane-wave pseudopotential function method, based on density-functional theory, has been used to calculate the adsorption, electronic band structures, orbitals and optical absorption spectrum of [Fe（CN）6]^4- on TiOz anatase（101） surface. Our calculations reveal that the surface-modified anatase system has large adsorption energy and a much narrower band gap. [Fe（CN）6]^4- adsorption on the （101） surface could lead to a large red shift of the anatase optical absorption threshold, which extends into a visible region significantly. The calculated results are in agreement with the experiment and other theoretical studies reasonably. It is very important for the understanding and further development ofphotovoltaic materials that are active under visible light.

Analysis of the Thermohydro - comfort Durability for Microfil - polypropylene Knitted Fabric under Grey System

Thin microfll - polypropylene knitted fabric that is knitted to use new single plated theory on large diameter circular weft knitting machine is a new functional fabric. After military use, the reflective opinions are that it is light, thin, soft, smooth - touch, and it has excellent elasticity, good air perviousness, large water vapor permeability . In this paper, an analysis is held to use grey system theory, and the thermohydro - comfort durability of this microfil - polypropylene knitted fabric is compared with that of common knitted fabrics. The analytical result proves the microfil - polypropylene knitted fabric is satisfactory under the climatic conditions that human body needs to eliminate or retain the quantity of heat. It can be use to seam up not only physical ability training uniform of serviceman but also civil sporty and sportswear et cetera.

Cosmological parameters for spatially flat dust filled Universe in Brans-Dicke theory

We have investigated late time acceleration for a spatially fiat dust filled Universe in Brans- Dicke theory in the presence of a positive cosmological constant A. Expressions for Hubble＇s constant, luminosity distance and apparent magnitude have been obtained for our model. The theoretical results are compared with observed values of the latest 287 high redshift （0.3 ≤ z ≤1.4） Type Ia supernova data taken from the Union 2.1 compilation to estimate present values of matter and dark energy parame- ters, （Ωm）0 and （ΩA）0. We have also estimated the present value of Hubble＇s constant H0 in light of an updated sample of Hubble parameter measurements including 19 independent data points. The results are found to be in good agreement with recent astrophysical observations. We also calculated various physical parameters such as matter and dark energy densities, present age of the Universe and decelera- tion parameter. The value for Brans-Dicke-coupling constant ω is set to be 40 000 based on accuracy of solar system tests and recent experimental evidence.

Comparative Studies of 1,4-Bis[2-(4-Pyridyl)ethenyl]-benzene Using Density Functional Theory

The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis [ 2-（4-pyridyl）ethenyl]- benzene（BPENB） molecule were calculated via five popular density functional theory（DFI＇） methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental fre-quencies most satisfactorily.

Relationships between Relative Spectral Lags and Relative Widths of Gamma-ray Bursts

The phenomenon of gamma-ray burst （GRB） spectral lags is very common, but a definitive explanation has not yet been given. From a sample of 82 GRB pulses we find that the spectral lags are correlated with the pulse widths, however, there is no correlation between the relative spectral lags and the relative pulse widths. We suspect that the correlations between spectral lags and pulse widths might be caused by the Lorentz factor of the GRBs concerned. Our analysis on the relative quantities suggests that the intrinsic spectral lag might reflect other aspect of pulses than the aspect associated with the dynamical time of shocks or that associated with the time delay due to the curvature effect.

First-principles Study on Geometric and Electronic Structures of Si（111）-√7× √3-In Surface Reconstruction

In order to determine the structures of Si（111）-√7 √3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calculations. Their scanning tunneling microscopic images and work functions are simulated and compared with experimental results. In this way, the hex-H3＇ and rect-T1 models are identified as the experimental configurations for the hexagonal and rectangular types, respectively. The structural evolution mechanism of the In/Si（lll） surface with indium coverage around 1.0 monolayer is discussed. The 4×1 and -√7× √3 phases are suggested to have two different types of evolution mechanisms, consistent with experimental results.

A unified analysis of a micro-beam,droplet and CNT ring adhered on a substrate:Calculation of variation with movable boundaries

In this study, we developed a general method to analytically tackle a kind of movable boundary problem from the viewpoint of energy variation. Having grouped the adhesion of a micro-beam, droplet and carbon nanotube （CNT） ring on a substrate into one framework, we used the developed line of reasoning to investigate the adhesion behaviors of these systems. Based upon the derived governing equations and transversality conditions, explicit solutions involving the critical parameters and morphologies for the three systems are successfully obtained, and then the parameter analogies and common characteristics of them are thor- oughly investigated. The presented method has been verified via the concept of energy release rate in fracture mechanics. Our analyses provide a new approach for exploring the mechanism of different systems with similarities as well as for understanding the unity of nature. The analysis results may be beneficial for the design of nano-structured materi- als, and hold potential for enhancing their mechanical, chemical, optical and electronic properties.

Structural, mechanical, and electronic properties of 25 kinds of Ⅲ–Ⅴbinary monolayers: A computational study with first-principles calculation

Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V(V = P, As, Sb, Bi) and Ⅲ–N(Ⅲ = Al, Ga, In, Tl) are found to be very different from those of other Ⅲ–V binary compounds.

Bayesian Markov chain Monte Carlo inversion for anisotropy of PP-and PS-wave in weakly anisotropic and heterogeneous media

A single set of vertically aligned cracks embedded in a purely isotropic background may be con- sidered as a long-wavelength effective transversely iso- tropy （HTI） medium with a horizontal symmetry axis. The crack-induced HTI anisotropy can be characterized by the weakly anisotropic parameters introduced by Thomsen. The seismic scattering theory can be utilized for the inversion for the anisotropic parameters in weakly aniso- tropic and heterogeneous HTI media. Based on the seismic scattering theory, we first derived the linearized PP- and PS-wave reflection coefficients in terms of P- and S-wave impedances, density as well as three anisotropic parameters in HTI media. Then, we proposed a novel Bayesian Mar- kov chain Monte Carlo inversion method of PP- and PS- wave for six elastic and anisotropic parameters directly. Tests on synthetic azimuthal seismic data contaminated by random errors demonstrated that this method appears more accurate, anti-noise and stable owing to the usage of the constrained PS-wave compared with the standards inver- sion scheme taking only the PP-wave into account.

Nanoscale mass sensing based on vibration of single-layered graphene sheet in thermal environments

Based on vibration analysis, single-layered graphene sheet （SLGS） with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysupported configuration. Based on the nonlocal plate the- ory which incorporates size effects into the classical theory, closed-form expressions lot the frequencies and relative fre- quency shills of SLGS-based mass sensor are derived using the Galerkin method. The suggested model is justified by a good agreement between the results given by the present model and available data in literature. The effects of tem- perature difference, nonlocal parameter, the location of the nanoparticle and the number of nanoparticles on the relative frequency shift of the mass sensor are also elucidated. The obtained results show that the sensitivity of the SLGS- based mass sensor increases with increasing temperature difference.

DFT Investigation of O_2 Adsorption on Si(001)-(2×2×1):H

A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si（001）-（2×2×1） surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory （DFT） with generalized gradient approxi,natior, （GGA） functional were applied in our ab initio calculations. By analyzing bonding energy oil site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study snpported the reaction mechanism provided by Kovalev et al, The results were also a base for further investigation of some more complex systems such as the oxida.tion on porous silicon surface.

Pseudo-beam method for compressive buckling characteristics analysis of space inflatable load-carrying structures

This paper extends Le van＇s work to the case of nonlinear problem and the complicated configuration. The wrinkling stress distribution and the pressure effects are also included in our analysis. Pseudo-beam method is presented based on the inflatable beam theory to model the inflatable structures as a set of inflatable beam elements with a prestressed state. In this method, the discretized nonlinear equations are given based upon the virtual work principle with a 3-node Timoshenko＇s beam model. Finite element simulation is performed by using a 3-node BEAM189 element incorporating ANSYS nonlinear program. The pressure effect is equivalent included in our method by modifying beam element cross-section parameters related to pressure. A benchmark example, the bending case of an inflatable cantilever beam, is performed to verify the accuracy of our proposed method. The comparisons reveal that the numerical results obtained with our method are close to open published analytical and membrane finite element results. The method is then used to evaluate the whole buckling and the loadcarrying characteristics of an inflatable support frame subjected to a compression force. The wrinkling stress and region characteristics are also shown in the end. This method gives better convergence characteristics, and requires much less computation time. It is very effective to deal with the whole load-carrying ability analytical problems for large scale inflatable structures with complex configuration.

Mechanistic Investigation on Rhodium(III)-Catalyzed Cycloaddition of 2-Vinylphenol Derivatives with Ethyne or Carbon Monoxide by DFT Study

Rhodium-catalyzed cycloaddition reaction was calculated by density functional theory M06-2X method to directly synthesize benzoxepine and coumarin derivatives.In this work,we conducted a computational study of two competitive mechanisms in which the carbon atom of acetylene or carbon monoxide attacked and inserted from two different directions of the six-membered ring reactant to clarify the principle characteristics of this transformation.The calculation results reveal that:(i)the insertion process of alkyne or carbon monoxide is the key step of the reaction;(ii)for the(5+2)cycloaddition reaction of acetylene,higher energy is required to break the Rh−O bond of the reactant,and the reaction tends to complete the insertion from the side of the Rh−C bond;(iii)for the(5+1)cycloaddition of carbon monoxide,both reaction paths have lower activation free energy,and the two will generate a competition mechanism.

Bianchi type-I cosmological models with perfect fluid in general relativity

Einstein＇s field equations with variable gravitational and cosmological constants are considered in the presence of perfect fluid for the Bianchi type-I universe by assuming that the cosmological term is proportional to R-m （R is a scale factor and m is a constant）.A variety of solutions are presented.The physical significance of the respective cosmological models are also discussed.

Synthesis,Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives:An Experimental and DFT Study

1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.

Can the bump in the composite spectrum of GRB 910503 be an emission line feature of gamma-ray bursts?

Appearing in the composite spectral data of BATSE, EGRET and COMPTEL for GRB 910503, there is a bump at around 1600keV. We perform a statistical analysis on the spectral data, trying to find out if the bump could be accounted for by a blue-shifted and significantly broadened rest frame line due to the Doppler effect of an expanding fireball surface. We made an F-test and adopted previously proposed criteria. The study reveals that the criteria are well satisfied and the feature can be interpreted as the blue shifted 6.4 keV line. From the fit with this line taken into account, we find the Lorentz factor of this source to be F = 116-9^＋9 （at the 68% confident level, △X^2 = 1） and the rest frame spectral peak energy to be E0,p=2.96-0.18^＋0.24 ke V.Although the existence of the emission line feature requires other independent tests to confirm, the analysis suggests that it is feasible to detect emission line features in the high energy range of GRB spectra when taking into account the Doppler effect of fireball expansion.

Cross-correlations between 21 cm,X-ray and infrared backgrounds

The history of the cosmological reionization is still unclear. Two ionizing sources, stars and QSOs, are believed to play important roles during this epoch. Besides the 21 cm signals, the infrared emission from PopⅢ stars and X-ray photons from QSOs can be powerful probes of the reionization. Here we present a cross-correlation study of the 21 cm, infrared and X-ray backgrounds. The advantage of doing such crosscorrelations is that we could highlight the correlated signals and eliminate irrelevant foregrounds. We develop a shell model to describe the 21 cm signals and find that PopIII stars can provide higher 21 cm signals than QSOs. Using the ROSAT data for X-ray and AKARI data for infrared, we predict various cross power spectra analytically and discuss prospects for detecting these cross-correlation signals in future low frequency radio surveys. We find that, although these cross-correlational signals have distinct features, so far, they have been difficult to detect due to the high noise of the soft X-ray and infrared backgrounds given by ROSAT and AKARI.

First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst

Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_(x)C_(0.0625)(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.

Nature of DNA-graphene Interaction System: An Theoretic Account

The nature of DNA-graphene interaction system was investigated by using molecular dynamic simulations and density functional theory calculations. The detailed adsorption behaviors of single-stranded DNA( ssDNA) and double-stranded DNA( dsDNA) on the surface of graphene were discussed. The π-π stacking would contribute to the maximum average loading of ssDNA( 167 segments) with the adsorption potential distribution at the range of-6. 0 eV to-2. 1 eV,higher than that of dsDNA( 30 segments) with the adsorption energy distribution ranging from-3. 0 eV to- 0. 2 eV. Gradually shielding the base of ssDNA using hydrogen atom and gradually changing ssDNA into dsDNA through base-pairing were performed to further detect the detailed interaction between DNA and graphene. E B for * CGC,G* GC,GC* C,and GCG* is-15. 130,-15. 276,-15. 137,and- 15. 271 eV,respectively. E B for GCGC-CGCG / graphene,GCGC-CGC / graphene,GCGC-CG / graphene,GCGC-C / graphene,and GCGC / graphene is-14. 941,-14. 700,-14. 204,-15. 561,and- 15. 810 eV,respectively. DOS of the adsorbed ssDNA down shifted 1. 885 eV,which becomes more stable and less reactive than the other cases. Further,oxidation reaction shows that graphene protects ssDNA from breaking by active oxide. And stable adsorption,protection from destroying,and undamaged desorption insure the possibility of graphene to deliver or hybrid DNA for novel and creative use.