The role of Li-O bonds in calculations of nonlinear optical coefficients of LiXO3-type complex crystals

The second-order nonlinear optical (NLO) tenser coefficients of LiXO3 (X = I; Nb or Ta) type complex crystals have been calculated using the chemical bond theory of complex crystals. Contributions of each type of bond to the total second-order NLO coefficient d(ij) and the linear susceptibility X are quantitatively determined. All tensor values thus calculated are in good agreement with experimental data. The Li-O bonds are found to be an important group in the contributions to the total NLO tenser coefficient, especially for those in LiNbO3 and LiTaO3. The importance of Li-O bonds depends on the environment of Li atom in these crystals.

Bond-charge calculation of electro-optic coefficients of diatomic crystals

A theoretical method has been set up to calculate the electrooptic tensor coefficients r(ijk), based on the Phillips-Van Vechten (PV) dielectric theory and the Levine bond charge model, Starting from the crystal structure data and only introducing the experimentally determined optical permittivity and dielectric constant, the electro-optic tensor coefficients r(ijk) can be quantitatively predicted, The theoretical calculations are in good agreement with experiment in the case of zinc blende and wurtzite crystals, For zinc blende crystals, the effects of covalent radii on the linear electro-optic coefficients are discussed. (C) 1997 Academic Press.

Local chain motions in a dilute solution of phenolphthalein poly(ether sulfone)

C-13 and H-1 relaxation times were measured as a function of temperature in two magnetic fields for dilute solutions of phenolphthalein poly(ether sulfone) (PES-C) in deuterated chloroform. The spin-lattice relaxation times were interpreted in terms of segmental motion characterized by the sharp cutoff model of Jones and Stockmayer (J. S. model). The phenyl group rotation is treated as a stochastic diffusion by the J. S. model. The restricted butterfly motion of the phenyl group attached to the cardo ring in PES-C is mentioned but is not discussed in detail in this work. Correlation times for the segmental motion are in the picosecond range which indicates the high flexibility of PES-C chains. The correlation time for the phenyl group internal rotation is similar to that of the segmental motion. The temperature dependence of these motions is weak. The apparent activation energy of the motions considered is less than 10 kJ/mol. The simulating results for PES are also reasonable considering the differences in structure compared with PES-C. The correlation times and the apparent activation energy obtained using the J. S. model for the main chain motion of PES-C are the same as those obtained using the damped orientational diffusion model and the conformational jump model.

NMR Spectra of polyimides: Interpretation and local chain motion study

Three kinds of high-performance polyimides 1 (poly(ketone-imide) PKI), 2 (poly(ether-imide) PEI) and 3 (poly(oxy-imide) POI) were studied using nuclear magnetic resonance (NMR). The NMR spectra of the polyimides were assigned according to the comprehensive consideration of the substitution effect of different substituting groups, viz. distortionless enhancement by polarization transfer (DEPT), no nuclear Overhauser effect (NNE), analysis of relaxation time, and two-dimensional correlated spectroscopy (COSY) techniques. The structural units of these three polyimides were determined. Carbon-13 and proton relaxation times for PEI and PKI were interpreted in terms of segmental motion characterized by the sharp cutoff model of Jones and Stockmayer (JS model) and anisotropic group rotation such as phenyl group rotation and methyl group rotation. Correlation times for the main-chain motion are in the tens of picosecond range which indicates the high flexibility of polyimide chains. Correlation times for phenyl group and methyl group rotations are more than 1 order of magnitude lower and approximately 1 order of magnitude higher than that of the main chain, respectively.

Electron collision cross sections and rate coefficients for the Na-like Cu ion

Collision cross sections are calculated using the R-matrix method for excitations between the three lowest LS states for Na-like Cu ion. The complex resonance structures are investigated. The collision rate coefficients have been calculated assuming a Maxwellian distribution of electron-impact energies. The results of the collision cross sections are in good agreement with those of the other theory.

LOCAL MAIN-CHAIN DYNAMICS OF PHENOLPHTHALEIN POLYETHERSULFONE

Local main chain dynamics of dissolved phenolphthalein polyethersulfone (PES-C) in solution with chloroform-d(1) were examined through C-13 NMR relaxation measurements. Spin-lattice relaxation times and NOE (nuclear Overhauser effects) factors were measured as a function of temperature. The relaxation data were interpreted in terms of main chain segmental motion by using the damped orientational diffusion model (DAMP) and the conformation jump model (VJGM) derived by Valeur, Jarry, Geny, and Monnerie. The simulation method used is N-SIMPLEX, which gives, in this study, a result of the object function less than 10(-4). Correlation times were obtained for the main chain motion of PES-C with these models and the results indicate that the main chain of PES-C are flexible. The comparison between PES-C and 1,2-polybutadiene is proposed. The distribution of the correlation time for the main chain motion by using VJGM model is discussed. The temperature dependence of correlation times for PES-C indicating the dynamical rigidity of its chains is obtained.

ENHANCED AMPEROMETRIC DETECTOR FOR LOCAL-ANESTHETICS IN LIQUID-CHROMATOGRAPHY WITH METAL-OXIDE DISPERSED GLASSY-CARBON ELECTRODES

Chemically modified electrodes (CMEs) prepared by the dispersion of metal oxide particles on a glassy carbon (GC) substrate greatly enhance the voltammetric response and amperometric detection of local anesthetics following liquid chromatography (LC). The enhancement is more pronounced with the GC electrodes dispersed by the metal oxides of higher oxidation states (+3, +4) and for the species exhibiting relatively slow electrode kinetics under given conditions. With an applied potential of 1.2 V (vs. SCE), LC amperometric detection of the analytes at the alpha-alumina modified GC surface gives detection limits 2-5 times lower than those obtained at the bare electrode. The metal oxide-dispersed electrodes display significant improvement in sensitivity, and selectivity and indicate excellent preparation reproducibility and performance stability.

DILUTE SOLUTION PROPERTIES OF RING-SHAPED POLYSTYRENE II. THE SECOND VIRIAL COEFFICIENTS

Using a low angle laser light scattering photometer (LALLS) the second virial coefficients(A_2) of ring-shaped and linear polystyrene (RPS and LPS) samples were determined in both toluene and butanone solutions. The A_2 of RPS in the good solvent (toluene) is smaller than that of LPS with the same molecular weight, but in the poor solvent (butanone) these two are very close. For RPS in the molecular weight range of 4×10~4——2.2×10~5, we haveA_(2r)=1.28×10~(-2)M_w~(-0.283) (Toluene 25℃) and A_(2r)=5.06×10~(-2...

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Responses of summertime extreme wave heights to local climate variations in the East China Sea

We detected the responses of summertime extreme wave heights (H-top10, average of the highest 10% of significant wave heights in June, July and August) to local climate variations in the East China Sea by applying an empirical orthogonal function analysis to Htop10 derived from the WAVEWATCH- III wave model driven by 6 hourly sea surface wind fields from ERA-40 reanalysis over the period 1958-2002. Decreases in H-top10 in the northern East China Sea ( Yellow Sea) correspond to attenuation of the East Asian Summer Monsoon, while increases in the south are primarily due to enhancement of tropical cyclone activities in the western North Pacific.

Statistical distribution of depth-integrated local horizontal momentum for second-order random ocean waves in finite water depth

Based on the second-order random wave solutions of water wave equations in finite water depth, statistical distributions of the depth- integrated local horizontal momentum components are derived by use of the characteristic function expansion method. The parameters involved in the distributions can be all determined by the water depth and the wave-number spectrum of ocean waves. As an illustrative example, a fully developed wind-generated sea is considered and the parameters are calculated for typical wind speeds and water depths by means of the Donelan and Pierson spectrum. The effects of nonlinearity and water depth on the distributions are also investigated.

Local warming about 1.3 degrees C in alpine meadow has no effect on root vole (Microtus oeconomus L.) population during winter

The influence of air and soil warming on root vole (Microtus oeconomus L.) population was studied in winter period in top open chambers (OTC) (0.8-1.8 m(2) warmed by conical fiberglass material and situated in alpine meadow (3250 m) at Qinghai-Tibet Plateau, China. The OTCs were distributed on an area of 30 x 30 m of experimental warming site; another site of the same area was a control one. The root vole population was investigated on two pairs of sites in "low-grazing" and "high-grazing" (by sheep) parts of the meadow; mark-recapture method was used. The winter-season averaged air and soil temperature inside of the chambers were 1.3 degrees C higher than the temperature outside the chambers. The warming in the chambers had no statistically significant effect on root vole numbers, on average body mass of individual, and on average body mass of males and females. In conclusion, as small as 1.3 degrees C warming of soil and air introduced locally and on small (several m(2)) scale, in the alpine meadow habitat in winter period, has possibly no effect on root vole numbers and biomass.

基于多特征模糊聚类的图像融合方法

首先利用模糊C-均值聚类算法在多特征形成的特征空间上对图像进行区域分割,并在此基础上对区域进行多尺度小波分解;然后利用柯西函数构造区域的模糊相似度,应用模糊相似度及区域信息量构造加权因子,从而得到融合图像的小波系数;最后利用小波逆变换得到融合图像·采用均方根误差、峰值信噪比、熵、交叉熵和互信息5种准则评价融合算法的性能·实验结果表明,文中方法具有良好的融合特性·

复杂条件地层滤波预测的理论与关键技术研究

The theory researches of prediction about stratigraphic filtering in complex condition are carried out, and three key techniques are put forward in this dissertation. Theoretical aspects: The prediction equations for both slant incidence in horizontally layered medium and that in laterally variant velocity medium are expressed appropriately. Solving the equations, the linear prediction operator of overlaid layers, then corresponding reflection/transmission operators, can be obtained. The properties of linear prediction operator are elucidated followed by putting forward the event model for generalized Goupillaud layers. Key technique 1: Spectral factorization is introduced to solve the prediction equations in complex condition and numerical results are illustrated. Key technique 2: So-called large-step wavefield extrapolation of one-way wave under laterally variant velocity circumstance is studied. Based on Lie algebraic integral and structure preserving algorithm, large-step wavefield depth extrapolation scheme is set forth. In this method, the complex phase of wavefield extrapolation operator’s symbol is expressed as a linear combination of wavenumbers with the coefficients of this linear combination in the form of the integral of interval velocity and its derivatives over depth. The exponential transform of the complex phase is implemented through phase shifting, BCH splitting and orthogonal polynomial expansion. The results of numerical test show that large-step scheme takes on a great number of advantages as low accumulating error, cheapness, well adaptability to laterally variant velocity, small dispersive, etc. Key technique 3: Utilizing large-step wavefield extrapolation scheme and based on the idea of local harmonic decomposition, the technique generating angle gathers for 2D case is generalized to 3D case so as to solve the problems generating and storing 3D prestack angle gathers. Shot domain parallel scheme is adopted by which main duty for servant-nodes is to compute trigonometric expansion coefficients, while that for host-node is to reclaim them with which object-oriented angle gathers yield. In theoretical research, many efforts have been made in probing into the traits of uncertainties within macro-dynamic procedures.

太阳耀斑和日食期间电离层行为的统计和模拟研究

The ionosphere is the ionized component of the Earth's upper atmosphere. Solar EUV radiation is the source of ionospheric ionization. Thus the ionosphere is affected strongly by the variations in solar radiation. Solar flares and solar eclipses can induce remarkable short time changes in solar radiation: the solar radiation would increase suddenly during solar flares and decrease significantly during solar eclipses. Solar flare and eclipse events not only affect directly the photochemical processes, but also affect the dynamic processes, and even affect the neutral atmosphere, which is strongly coupled with the ionosphere. The study on the ionospheric response to solar flares and eclipses can advance our knowledge on the ionosphere and its photochemical and dynamic processes and help us to evaluate the ionospheric parameters (such as ion loss coefficients). In addition, the study on the ionospheric responses to solar flares and eclipses is an important part of the ionospheric space weather, which can provide guides for space weather monitoring. This thesis devotes to the study on the ionospheric responses to solar flares and solar eclipses. I have developed two models to simulate the variations of solar EUV radiation during solar flares and solar eclipses, and involved in developing a 2D mid- and low-latitude ionospheric model. On the basis of some observed data and the ionospheric model, I study the temporal and spatial variations of the ionosphere during solar flares and eclipses, and investigate the influences of solar activity, solar zenith angle, neutral gas density, and magnetic dip angle on the ionospheric responses to solar flares and solar eclipses. The main points of my works and results are summarized as follows. 1. The ionospheric response to the X17.2 solar flare on October 28, 2003 was modeled via using a one-dimension theoretical ionospheric model. The simulated variation of TEC is in accordance with the observations, though there are some differences in the amplitude of the variation. Then I carried out a series of simulations to explore the local time and seasonal dependences of the ionospheric responses to solar flares. These calculations show that the ionospheric responses are largely related with the solar zenith angle (SZA). During the daytime (small SZA), most of the increases in electron density occur at altitudes below 300 km with a peak at around 115 km; whereas around sunrise and sunset (SZA>90°), the strongest ionospheric responses occur at much higher altitudes. The TEC increases slower at sunrise than at sunset, which is caused by the difference in the evolution of SZA at sunrise and sunset: SZA decreases with time at sunrise and increase with time at sunset. The ionospheric response is largest in summer and smallest in winter, which is also related to the seasonal difference of SZA. 2. Based on the observations from the ionosondes in Europe and the ionospheric model, I investigated the differences of the ionosphere responses to solar eclipses between the E-layer and F1-layer. Both the observation and simulation show that the decrease in foF1 due to the solar eclipses is larger than that in foE. This effect is due to that the F1 region locates at the transition height between the atomic ion layer and the molecular ion layer. With the revised model of solar radiation during solar flares, our model calculates the radiations from both the inside and outside of photosphere. Large discrepancy can be found between the observations and the calculations with an unrevised model, while the calculations with the revised model consist with the observations. 3. I also explore the effects of the F2-layer height, local time, solar cycle, and magnetic dip angle on the ionospheric responses to solar eclipses via using an ionospheric model and study on the solar zenith angle and the dip dependences by analyzing the data derived from 23 ionosonde stations during seven eclipse events. Both the measured and simulated results show that these factors have significant effect on the ionospheric response. The larger F2-layer height causes the smaller decrease in foF2, which is because that the electron density response decreases with height. The larger dip results in the smaller eclipse effect on the F2 layer, because the larger dip would cause the more diffusion from the top ionosphere which can make up for the plasma loss. The foF2 response is largest at midday and decreases with the increasing SZA. The foF2 response is larger at high solar activity than at low solar activity. The simulated results show that the local time and solar activity discrepancy of the eclipse effect mainly attribute to the difference of the background neutral gas density. 4. I carried out a statistical study on the latitudinal dependence of the ionospheric response to solar eclipses and modeled this latitudinal dependence by the ionospheric model. Both the observations and simulations show that the foF2 and TEC responses have the same latitudinal dependence: the eclipse effects on foF2 and TEC are smaller at low latitudes than at middle latitudes; at the middle latitudes (>40°), the eclipse effect decreases with increasing latitude. In addition, the simulated results show the change in electron temperature at the heights of above 300 km of low latitudes is much smaller than that at the same heights of middle latitudes. This is due to the smaller decrease in photoelectron production rate at its conjugate low heights. 5. By analyzing the observed data during the October 3, 2005 solar eclipse, I find some significant disturbances in the conjugate region of the eclipse region, including a decrease in Te, an increase in foF2 and TEC, and an uprising in hmF2. I also simulated the ionosphere behavior during this eclipse using a mid-low latitude ionospheric model. The simulations reproduce the measured ionospheric disturbances mentioned above in the conjugated hemisphere. The simulations show that the great loss of arriving photoelectron heat from the eclipse region is the principal driving source for the disturbances in the conjugate hemisphere.