Study on relationship between partition coefficient of compounds and topological indices

In this work, the A(m) indices and the molecular connectivity indices of fifty aromatic compounds have been calculated, and applied for studying on relationship between partition coefficient and structure of aromatic compounds. The results demonstrate that the property of compounds can be described better with revisionary A(m) indices.

In situ external reflection FTIR spectroelectrochemical investigation of poly(o-phenylenediamine) film coated on a platinum electrode

The electrochemically deposited poly(o-phenylenediamine) film on a Pt electrode has been investigated utilizing in situ external reflection FTIR spectroelectrochemistry technique. The prepared ladder polymer film is found to be partially ring-opened. The dopant ClO4- is evidenced to orient in such a way that more than one oxygen atom attach to the charge sites of the polymer. This suggests that positive charges of oxidized polymer are partially delocalized over the whole chains. The proton movement observed during the oxidation reaction is associated with the solvated MeCN molecule. It is proposed that the proton diffusion, dissolvation and protonation of the film may be essential to the electrochemical reduction reaction of the film. Copyright (C) 1996 Elsevier Science Ltd.

Calculation of the nonlinear optical coefficient of the NdAl3(BO3)(4) crystal

For the first time, we present the calculation of the nonlinear optical coefficient of the NdAl3(BO3)(4) (NAB) crystal from a systematic and quantitative standpoint. Based on the dielectric theory of complex crystals and the Levine bond charge model, the method of calculation of the second-order nonlinear optical tensor coefficients of complex crystals has been given systematically. The chemical bond parameters and linear and nonlinear susceptibilities of the NAB crystal have been calculated in detail, and the calculated value of d(11)(NAB) is -5.81 x 10(-9) esu, which agrees with the measured value of 4.06 x 10(-9) esu.

ELECTROCHEMISTRY AND IN-SITU IR MICROSPECTROELECTROCHEMISTRY IN A VERSATILE THIN-LAYER REFLECTION FOURIER-TRANSFORM IR MICROSPECTROELECTROCHEMICAL CELL

A simple, convenient and versatile thin layer reflection Fourier transform IR microspectroelectrochemical (FTIRMSEC) cell has been described and characterized. Electrochemistry and in situ FTIR microspectroscopy were studied by using the hexacyanoferrate redox couple in aqueous sulphate solution, indicating that this type of cell is characteristic of both micro- or ultramicroelectrode and thin layer spectroelectrochemistry. Furthermore, the application of this FTIRMSEC cell to IR for characterization of the products of electrochemical reactions was carried out for the oxidation of (mesotetraphenylporphinato)manganese(III) perchlorate in dichloromethane + tetrabutylammonium perchlorate solution. Finally, the advantages and problems of this type of cell compared with a conventional optically transparent thin layer FTIR spectroelectrochemical cell were discussed.

STUDY ON MEASUREMENT OF DIFFUSION-COEFFICIENT OF LI ATOM IN LIQUID ALUMINUM

The tess potential-concentration curve was first applied to measure the concentration of an alloy. Attempt to use the V-c curve of Al-Li alloy in measuring the diffusion coeffictent of Li atom in liquid aluminium with anode chronopotentiometry at 720℃, was made and D_(Li/Al=4.94×10~(-5)cm~2·s~(-1) was obtained. The value is well consistent wish the theoretical value, D_(Li/Al)=4.85×10~(-5)cm~2·s~(-1) in terms of Stokes-Einstein equation.

Roles of equatorial waves and western boundary reflection in the seasonal circulation of the equatorial Indian Ocean

An ocean general circulation model (OGCM) is used to study the roles of equatorial waves and western boundary reflection in the seasonal circulation of the equatorial Indian Ocean. The western boundary reflection is defined as the total Kelvin waves leaving the western boundary, which include the reflection of the equatorial Rossby waves as well as the effects of alongshore winds, off-equatorial Rossby waves, and nonlinear processes near the western boundary. The evaluation of the reflection is based on a wave decomposition of the OGCM results and experiments with linear models. It is found that the alongshore winds along the east coast of Africa and the Rossby waves in the off-equatorial areas contribute significantly to the annual harmonics of the equatorial Kelvin waves at the western boundary. The semiannual harmonics of the Kelvin waves, on the other hand, originate primarily from a linear reflection of the equatorial Rossby waves. The dynamics of a dominant annual oscillation of sea level coexisting with the dominant semiannual oscillations of surface zonal currents in the central equatorial Indian Ocean are investigated. These sea level and zonal current patterns are found to be closely related to the linear reflections of the semiannual harmonics at the meridional boundaries. Because of the reflections, the second baroclinic mode resonates with the semiannual wind forcing; that is, the semiannual zonal currents carried by the reflected waves enhance the wind-forced currents at the central basin. Because of the different behavior of the zonal current and sea level during the reflections, the semiannual sea levels of the directly forced and reflected waves cancel each other significantly at the central basin. In the meantime, the annual harmonic of the sea level remains large, producing a dominant annual oscillation of sea level in the central equatorial Indian Ocean. The linear reflection causes the semiannual harmonics of the incoming and reflected sea levels to enhance each other at the meridional boundaries. In addition, the weak annual harmonics of sea level in the western basin, resulting from a combined effect of the western boundary reflection and the equatorial zonal wind forcing, facilitate the dominance by the semiannual harmonics near the western boundary despite the strong local wind forcing at the annual period. The Rossby waves are found to have a much larger contribution to the observed equatorial semiannual oscillations of surface zonal currents than the Kelvin waves. The westward progressive reversal of seasonal surface zonal currents along the equator in the observations is primarily due to the Rossby wave propagation.

多波多分量地震资料走时近似方法的研究与应用

Compared with the conventional P wave, multi-component seismic data can markedly provide more information, thus improve the quality of reservoir evaluation like formation evaluation etc. With PS wave, better imaging result can be obtained especially in areas involved with gas chimney and high velocity formation. However, the signal-to-noise of multi-component seismic data is normally lower than that of the conventional P wave seismic data, while the frequency range of converted wave is always close to that of the surface wave which adds to the difficulty of removing surface wave. To realize common reflection point data stacking from extracted common conversion point data is a hard nut to crack. The s wave static correction of common receiver point PS wave data is not easy neither. In a word, the processing of multi-component seismic data is more complicated than P wave data. This paper shows some work that has been done, addressing those problems mentioned above. (1) Based on the AVO feature of converted wave, this paper has realized the velocity spectrum of converted waves by using Sarkar’s generalized semblance method taking into account of AVO factor in velocity analysis. (2)We achieve a method of smoothly offset division normal method.Firstly we scan the stacking velocities in different offset divisions for a t0, secondly obtain some hyperbolas using these stacking velocities, then get the travel time for every trace using these hyperbolas; in the end we interpolate the normal move out between two t0 for every trace. (3) Here realize a method of stepwise offset division normal moveout.It is similar to the method of smoothly offset division normal moveout.The main difference is using quadratic curve, sixth order curve or fraction curve to fit these hyperbolas. (4)In this paper, 4 types of travel time versus distance functions in inhomogeneous media whose velocity or slowness varies with depth and vertical travel time have been discussed and used to approximate reflection travel time. The errors of ray path and travel time based on those functions in four layered models were analyzed, and it has shown that effective results of NMO in synthetic or real data can be obtained. (5) The velocity model of converted PS-wave can be considered as that of P -wave based on the ghost source theory, thus the converted wave travel time can be approximated by calculation from 4 equivalent velocity functions: velocity or slowness vary linearly with depth or vertical travel time. Then combining with P wave velocity analysis, the converted wave data can be corrected directly to the P-wave vertical travel time. The improvements were shown in Normal Move out of converted waves with numerical examples and real data. (6) This paper introduces the methods to compute conversion point location in vertical inhomogeneous media based on linear functions of velocity or slowness versus depth or vertical travel time, and introduce three ways to choose appropriate equivalent velocity methods, which are velocity fitting, travel time approximation and semblance coefficient methods.

复杂介质中地震波场数值模拟研究——基于广义正交多项式迭积微分算子法

In this paper, we propose a new numerical modeling method – Convolutional Forsyte Polynomial Differentiator (CFPD), aimed at simulating seismic wave propagation in complex media with high efficiency and accuracy individually owned by short-scheme finite differentiator and general convolutional polynomial method. By adjusting the operator length and optimizing the operator coefficient, both global and local informations can be easily incorporated into the wavefield which is important to invert the undersurface geological structure. The key issue in this paper is to introduce the convolutional differentiator based on Forsyte generalized orthogonal polynomial in mathematics into the spatial differentiation of the first velocity-stress equation. To match the high accuracy of the spatial differentiator, this method in the time coordinate adopts staggered grid finite difference instead of conventional finite difference to model seismic wave propagation in heterogeneous media. To attenuate the reflection artifacts caused by artificial boundary, Perfectly Matched Layer (PML) absorbing boundary is also being considered in the method to deal with boundary problem due to its advantage of automatically handling large-angle emission. The PML formula for acoustic equation and first-order velocity-stress equation are also derived in this paper. There is little difference to implement the PML boundary condition in all kind of wave equations, but in Biot media, special attenuation factors should be taken. Numerical results demonstrate that the PML boundary condition is better than Cerjan absorbing boundary condition which makes it more suitable to hand the artificial boundary reflection. Based on the theories of anisotropy, Biot two-phase media and viscous-elasticity, this paper constructs the constitutive relationship for viscous-elastic and two-phase media, and further derives the first-order velocity-stress equation for 3D viscous-elastic and two-phase media. Numerical modeling using CFPD method is carried out in the above-mentioned media. The results modeled in the viscous-elastic media and the anisotropic pore elastic media can better explain wave phenomena of the true earth media, and can also prove that CFPD is a useful numerical tool to study the wave propagation in complex media.

中强地震震源的破裂过程

With the large developments of the seismic sources theory, computing technologies and survey instruments, we can model and rebuild the rupture process of earthquakes more realistically. On which earthquake sources' properties and tectonic activities law are realized more clearly. The researches in this domain have been done in this paper as follows. Based on the generalized ray method, expressions for displacement on the surface of a half-space due to an arbitrary oriented shear and tensile dislocation are also obtained. Kinematically, fault-normal motion is equivalent to tensile faulting. There is some evidence that such motion occurs in many earthquakes. The expressions for static displacements on the surface of a layered half-space due to static point moment tensor source are given in terms of the generalized reflection and transmission coefficient matrix method. The validity and precision of the new method is illustrated by comparing the consistency of our results with the analytical solution given by Okada's code employing same point source and homogenous half-space model. The computed vertical ground displacement using the moment tensor solution of the Lanchang_Gengma earthquake displays considerable difference with that of a double couple component .The effect of a soft layer at the top of the homogenous half-space on a shallow normal-faulting earthquake is also analyzed. Our results show that more seismic information would be obtained utilizing seismic moment tensor source and layered half-space model. The rupture process of 1999 Chi-Chi, Taiwan, earthquake investigated by using co-seismic surface displacement GPS observations and far field P-wave records. In according to the tectonic analysis and distributions of aftershock, we introduce a three-segment bending fault planes into our model. Both elastic half-space models and layered-earth models to invert the distribution of co-seismic slip along the Chi-Chi earthquake rupture. The results indicate that the shear slip model can not fit horizontal and vertical co-seismic displacements together, unless we add the fault-normal motion (tensile component) in inversions. And then, the Chi Chi earthquake rupture process was obtained by inversion using the seismograms and GPS observations. Fault normal motions determined by inversion, concentrate on the shallow northern bending fault from Fengyuan to Shuangji where the surface earthquake ruptures reveal more complexity and the developed flexural slip folding structures than the other portions of the rupture zone For understanding the perturbation of surface displacements caused by near-surface complex structures, We have taken a numeric test to synthesize and inverse the surface displacements for a pop-up structure that is composed of a main thrust and a back thrust. Our result indicates that the pop-up structure, the typical shallow complex rupture that occurred in the northern bending fault zone form Fengyuan to Shuangji, can be modeled better by a thrust fault added negative tensile component than by a simple thrust fault. We interpret the negative tensile distributions, that concentrate on the shallow northern bending fault from Fengyuan to Shuangji, as a the synthetic effect including the complexities of property and geometry of rupture. The earthquake rupture process also reveal the more spatial and temporal complexities form Fenyuan to SHuangji. According to the three-components teleseismic records, the S-wave velocity structure beneath the 59 teleseismic stations of Taiwan obtained by using the transform function method and the SA techniques. The integrated results, the 3D crustal structure of Taiwan reveal that the thickest part of crustal local in the western Central Range. This conclusion is consistent with the result form the Bouguer gravity anomaly. The orogenic evolution of Taiwan is young period, and the developing foot of Central Range dose not in static balancing. The crustal of Taiwan stays in the course of dynamic equilibrium. The rupture process of 2003)2,24,Jiashi, Xinjiang earthquake was estimated by the finite fault model using far field broadband P wave records of CDSN and IRIS. The results indicate that the earthquake focal is north dip trust fault including some left-lateral strike slip. The focal mechanism of this earthquake is different form that of earthquakes occurred in 1997 and 1998, but similar to that of 1996, Artux, Xinjiang earthquake. We interpreted that the earthquake caused trust fault due to the Tarim basin pushing northward and orogeny of Tianshan mountain. In the end, give a brief of future research subject: Building the Real Time Distribute System for rupture process of Large Earthquakes Based on Internet.

用宽频带远震体波波形研究中国及邻近地区地壳构造及地质意义初探

The theory and approach of the broadband teleseismic body waveform inversion are expatiated in this paper, and the defining the crust structure's methods are developed. Based on the teleseismic P-wave data, the theoretic image of the P-wave radical component is calculated via the convolution of the teleseismic P-wave vertical component and the transform function, and thereby a P-wavefrom inversion method is built. The applied results show the approach effective, stable and its resolution high. The exact and reliable teleseismic P waveforms recorded by CDSN and IRIS and its geodynamics are utilized to obtain China and its vicinage lithospheric transfer functions, this region ithospheric structure is inverted through the inversion of reliable transfer functions, the new knowledge about the deep structure of China and its vicinage is obtained, and the reliable seismological evidence is provided to reveal the geodynamic evolution processes and set up the continental collisional theory. The major studies are as follows: Two important methods to study crustal and upper mantle structure -- body wave travel-time inversion and waveform modeling are reviewed systematically. Based on ray theory, travel-time inversion is characterized by simplicity, crustal and upper mantle velocity model can be obtained by using 1-D travel-time inversion preliminary, which introduces the reference model for studying focal location, focal mechanism, and fine structure of crustal and upper mantle. The large-scale lateral inhomogeneity of crustal and upper mantle can be obtained by three-dimensional t ravel-time seismic tomography. Based on elastic dynamics, through the fitting between theoretical seismogram and observed seismogram, waveform modeling can interpret the detail waveform and further uncover one-dimensional fine structure and lateral variation of crustal and upper mantle, especially the media characteristics of singular zones of ray. Whatever travel-time inversion and waveform modeling is supposed under certain approximate conditions, with respective advantages and disadvantages, and provide convincing structure information for elucidating physical and chemical features and geodynamic processes of crustal and upper mantle. Because the direct wave, surface wave, and refraction wave have lower resolution in investigating seismic velocity transitional zone, which is inadequate to study seismic discontinuities. On the contrary, both the converse and reflected wave, which sample the discontinuities directly, must be carefully picked up from seismogram to constrain the velocity transitional zones. Not only can the converse wave and reflected wave study the crustal structure, but also investigate the upper mantle discontinuities. There are a number of global and regional seismic discontinuities in the crustal and upper mantle, which plays a significant role in understanding physical and chemical properties and geodynamic processes of crustal and upper mantle. The broadband teleseismic P waveform inversion is studied particularly. The teleseismic P waveforms contain a lot of information related to source time function, near-source structure, propagation effect through the mantle, receiver structure, and instrument response, receiver function is isolated form teleseismic P waveform through the vector rotation of horizontal components into ray direction and the deconvolution of vertical component from the radial and tangential components of ground motion, the resulting time series is dominated by local receiver structure effect, and is hardly irrelevant to source and deep mantle effects. Receiver function is horizontal response, which eliminate multiple P wave reflection and retain direct wave and P-S converted waves, and is sensitive to the vertical variation of S wave velocity. Velocity structure beneath a seismic station has different response to radial and vertical component of an accident teleseismic P wave. To avoid the limits caused by a simplified assumption on the vertical response, the receiver function method is mended. In the frequency domain, the transfer function is showed by the ratio of radical response and vertical response of the media to P wave. In the time domain, the radial synthetic waveform can be obtained by the convolution of the transfer function with the vertical wave. In order to overcome the numerical instability, generalized reflection and transmission coefficient matrix method is applied to calculate the synthetic waveform so that all multi-reflection and phase conversion response can be included. A new inversion method, VFSA-LM method, is used in this study, which successfully combines very fast simulated annealing method (VFSA) with damped least square inversion method (LM). Synthetic waveform inversion test confirms its effectiveness and efficiency. Broadband teleseismic P waveform inversion is applied in lithospheric velocity study of China and its vicinage. According to the data of high quality CDSN and IRIS, we obtained an outline map showing the distribution of Asian continental crustal thickness. Based on these results gained, the features of distribution of the crustal thickness and outline of crustal structure under the Asian continent have been analyzed and studied. Finally, this paper advances the principal characteristics of the Asian continental crust. There exist four vast areas of relatively minor variations in the crustal thickness, namely, northern, eastern southern and central areas of Asian crust. As a byproduct, the earthquake location is discussed, Which is a basic issue in seismology. Because of the strong trade-off between the assumed initial time and focal depth and the nonlinear of the inversion problems, this issue is not settled at all. Aimed at the problem, a new earthquake location method named SAMS method is presented, In which, the objective function is the absolute value of the remnants of travel times together with the arrival times and use the Fast Simulated Annealing method is used to inverse. Applied in the Chi-Chi event relocation of Taiwan occurred on Sep 21, 2000, the results show that the SAMS method not only can reduce the effects of the trade-off between the initial time and focal depth, but can get better stability and resolving power. At the end of the paper, the inverse Q filtering method for compensating attenuation and frequency dispersion used in the seismic section of depth domain is discussed. According to the forward and inverse results of synthesized seismic records, our Q filtrating operator of the depth domain is consistent with the seismic laws in the absorbing media, which not only considers the effect of the media absorbing of the waves, but also fits the deformation laws, namely the frequency dispersion of the body wave. Two post stacked profiles about 60KM, a neritic area of China processed, the result shows that after the forward Q filtering of the depth domain, the wide of the wavelet of the middle and deep layers is compressed, the resolution and signal noise ratio are enhanced, and the primary sharp and energy distribution of the profile are retained.