STUDY ON STRUCTURE-ACTIVITY-RELATIONSHIPS OF ORGANIC-COMPOUNDS - 3 NEW TOPOLOGICAL INDEXES AND THEIR APPLICATIONS

In this paper, three new topological indices, A(x1), A(x2), and A(x3), have been developed for use in multivariate analysis in structure-property relationship (SPR) and structure-activity relationship (SAR) studies. Good results have been obtained by using them to predict the physical and chemical properties and biological activities of some organic compounds.

A NEW TOPOLOGICAL INDEX FOR RESEARCH ON STRUCTURE-PROPERTY RELATIONSHIPS OF ALKANES

in this Raper, based on distance matrix and branch vertex of atomes in a molecule, a new topological index (Y(x)) has been developed to be used in research on physical and chemical properties of alkanes. It is concluded that this index bears good structure selectivity and relativity when the results from index were compared with that of other ones.

Studies on the regional feature of organic carbon in sediments off the Huanghe River Estuary waters

Organic carbon (OC) in definitely small area sediments(according to marine dimension)off the Huanghe River Estuary is investigated in order to evaluate the feature of regional difference of physical and chemical properties in marginal sea sediments. The distributions of OC in sediments with natural grain size and the relationship with the pH, Eh,Es and Fe3+/Fe2+ are discussed. In addition,OC decomposition rates in surfacial/subsurfacial sediments are estimated. OC concentrations range from 0.26% to 1.8%(wt)in the study area. Significant differences in OC content and in horizontal distribution as well as various trends in surfacial/subsurfacial sediments exhibit the feature of regional difference remarkably in marginal sea sediments. The complicated distribution of OC in surface sediments is due to the influence of bacterial activity and abundance, bioturbation of benthos and physical disturbance. The OC decomposition rate constant in surfacial/subsurfacial sediments ranges from 0.0097 to 0.076 a(-1) and the relatively high values may be mainly related to bacteria that are mainly responsible for OC mineralization;meio-and macrofauna affect OC degradation both directly, through feeding on it, and indirectly through bioturbation and at the same time coarse sediments are also disadvantageous to OC preservation. In almost all the middle and bottom sediments the contents of OC decrease with the increase of deposition depth, which indicates that mineralization of OC in the middle and bottom sediments has occurred via processes like SO42- reduction and Fe-oxide reduction.

面向CNT基纳米器件的DEP装配实验研究

碳纳米管(Carbon nanotube,CNT)由于独特的纳米结构以及优异的物理、化学特性,在纳米器件领域具有广阔的应用前景。有效的CNT的操控与装配方法对于其在上述领域的研究应用是至关重要的。为此,本文在分析非均匀电场条件下CNT所受介电泳(Dielectrophoresis,DEP)力模型的基础上,构建了基于DEP力的CNT装配实验系统。本文进行了多壁碳纳米管(MWNTs)的装配实验;并测试了MWCNTs束的电特性。

冀东油田南堡滩海地区油气层损害机理与油气层保护方法研究及应用

Study and Application of Damage Mechanism and Protection Method of reservoir in Nanpu Shallow Beach Sea Area is one of the key research projects of Jidong Oilfield Company of PetroChina Company Limited from 2007 to 2008. Located at Nanpu Sag in Huanghua Depression of Bohaiwan Basin, Nanpu Shallow Beach Sea Area with 1000km2 exploration area posseses three sets, shallow Minghuazhen Formation and Guantao Formation of Upper Tertiary, middle-deep Dongying Formation of Lower Tertiary, deep Ordovician, of oil bearing series, according to the achievement of the connecting 3D seismic structure interpretation and the structural geological comprehensive research. Its main reservoir types include Upper Tertiary structural reservoir, Lower Tertiary structural and lithological-structural reservoir, and Ordovician ancient buried hill reservoir. How to protect reservoir, complete well and lift high efficiently is the key to realize high and stable yield of the oil wells during drilling, completing well, testing and repairing well. It is important for reservoir protecting during drilling that directly relate to efficient exploration. Therefore, beginning with basic characteristics and sensitive analysis of reservoir, study of reservoir damage machinism and analysis of reservoir damage potential factor are emphasized when prediction analysis about three-pressure profiles is carried out. The study both of physical and chemical properties and of the strata of the technology of borehole stabilization and reservoir protecting are outstanding. As the conclusions follow: （1）Based on the laboratory experiment about basalt cores, prediction of three- pressure profiles about 30 wells on No.1 and No.2 structure is practiced. The laws of plane pressure distribution are analyzed. （2）According to the analyses about reservoir feature data and about sensitivity evaluation to damage factor in Nanpu oil field, the scheme of reservoir protecting to the sand reservoir of Guantao Formation and the first section of Dongying Formation is put forward. （3）On basis of the analyses on lithological characteristics, mineral compositions, clay minerals, electrical behavior features, physical and chemical properties of basalt of Guantao formation in No.1 and No.2 structure, instability mechanism of basalt sidewall and technical countermeasures are obtained. （4）Aiming at the characteristics of Ordovician dissolution-pore fracture type carbonate reservoir, the scheme of the reservoir protecting to Ordovician is put forward. Creative study of the film forming and sealing and low invasion reservoir protection drilling fluid are successful. In summary, through the study of reservoir heterogeneity and sensitivity, a set of technology and schemes of reservoir protecting is put forward, which is adaptive during drilling the target bed in the research area and establishes the base for efficient exploration. Significant effect has showed in its application in Nanpu oil field.

地幔压力下CaSiO3 Perovskite状态方程和弹性常数的第一性原理研究

In the past decade density functional theory (DFT) has made its way from a peripheral position in quantum chemistry to center. Of course the often excellent accuracy of the DFT based methods has provided the primary driving force of this development. This dissertation is devoted to the study of physical and chemical properties of planetary materials by first-principle calculation. The concerned properties include the geometry, elastic constants and anisotropy. In the first chapter, we give a systematic introduction to theoretical background and review its progress. Development of quantum chemistry promotes the establishment of DFT. Theorem of Hohenberg-Kohn is the fundament of DFT and is developed to Kohn-Sham equation, which can be used to perform real calculations. Now, new corrections and extensions, together with developed exchange-correlation, have made DFT more accurate and suitable for larger systems. In the second chapter, we focus on the calculational methods and technical aspects of DFT. Although it is important to develop methods and program, external package are still often used. At the end of this chapter, we briefly some widely used simulation package and the application of DFT. In the third chapter, we begin to focus on properties of real materials by first principles calculation. We study a kind of minerals named Ca perovskite, investigate its possible structure and anisotropy at Earth’s mental condition. By understanding and predicting geo-physically important materials properties at extreme conditions, we can get the most accurate information to interpret seismic data in the context of likely geophysical processes.

高温高压下H2O-CH4体系PVTx性质的分子动力学模拟研究

Geological fluids are important components in the earth system. To study thephysical chemistry properties and the evolution of fluid system turns out to be one of the most challenging issues in geosciences. Besides the conventional experimental approaches and theoretical or semi-theoretical modeling, molecular level computer simulation(MLCS) emerges as an alternative tool to quantificationally study the physico-chemical properties of fluid under extreme conditions in order to find out the characteristics and interaction of geological fluids in and around earth. Based on our previous study of the intermolecular potential for pure H2O and thestrict evaluation of the competitive potential models for pure CH4 and the ab initio fitting potential surface across H2O-CH4 molecules in this study, we carried out more than two thousand molecular dynamics simulations for the PVTx properties of pure CH4 and the H2O-CH4 mixtures. Comparison of 1941 simulations with experimental PVT data for pure CH4 shows an average deviation of 0.96% and a maximum deviation of 2.82%. The comparison of the results of 519 simulations of the mixtures with the experimental measurements reveals that the PVTx properties of the H2O-CH4 mixtures generally agree with the extensive experimental data with an average deviation of 0.83% and 4% in maximum, which is equivalent to the experimental uncertainty. Moreover, the maximum deviation between the experimental data and the simulation results decreases to about 2% as temperature and pressure increase,indicating that the high accuracy of the simulation is well retained in the high temperature and pressure region. After the validation of the simulation method and the intermolecular potential models, we systematically simulated the PVTx properties of this binary system from 673 K and 0.05 GPa to 2573 K and 10 GPa. In order to integrate all the simulation results and the experimental data for the calculation of thermodynamic properties, an equation of state (EOS) is developed for the H2O-CH4 system covering 673 to 2573 K and 0.01 to 10 GPa. Isochores for compositions < 4 mol% CH4 up to 773 K and 600 MPa are also determined in this thesis.

利用台阵面波资料研究华北克拉通北缘燕山褶皱带及其邻区的地壳与上地幔结构

The continent of eastern China, especially the North China Craton (NCC), has endured intensive tectonic renovation during Mesozoic and Cenozoic, with the presence of widespread magmatism, high heat flow and development of large sedimentary basins and mountain ranges. The cratonic lithosphere of the region has been destroyed remarkably, which is characterized by not only a significant reduction in thickness but also complex modifications in physical and chemical properties of the lithosphere. As for the tectonic regime controlling the evolution of the NCC, various models have been put forward, including the impingement of mantle plumes (“mushroom cloud” model), the collision of south China block and north China block, the subduction of the Pacific plate, etc. Lithosphere delamination and thermal erosion were proposed as the two end-member mechanisms of the lithospheric thinning. However, given the paucity of the data, deep structural evidence is currently still scarce for distinguishing and testifying these models. To better understand the deep structure of the NCC, from 2000 to the present, temporary seismic array observations have been conducted in the NCC by the Seismological Laboratory of the Institute of the Geology and Geophysics, Chinese Academy of Sciences under the North China Interior Structure Project (NCISP). Many arrays extend from the North China Craton and the off-craton regions, and traverse a lot of main tectonic boundaries. A total of more than 300 broadband seismic stations have been deployed along several profiles that traversed the major tectonic units within the craton’s interior, at the boundary areas and in the neighboring off-craton regions. These stations recorded abundant high-quality data, which provides an unprecedented opportunity for us to unravel the deep structural features of the NCC using seismological methods. Among all the seismological methods, the surface wave method appears to be an efficient and widely adopted technique in studying the crustal and upper mantle structures. In particular, it can provide the absolute values of S-wave velocity that are difficult to obtain with other methods. Benefiting from the deployment of dense seismic arrays, progresses have been made in improving the spatial resolution of surface wave imaging, which makes it possible to resolve the fine-scale velocity structures of the crust and upper mantle based on surface wave analysis. Meanwhile, the differences in the S-wave velocities derived from Rayleigh and Love wave data can provide information on the radial anisotropy beneath the seismic arrays. In this thesis, using the NCISP-III broadband data and based on phase velocity dispersion analysis and inversion of fundamental mode Rayleigh and Love waves, I investigated the lateral variations in the S-wave velocity structure of the crust and uppermost mantle beneath the Yanshan Belt and adjacent regions at the northeastern boundary of the NCC. Based on the constructed structural images, I discussed possible deep processes of the craton destruction in the study region.

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.

Reversible regeneration of molybdenum carbonyl species on an alumina thin film

The thin alumina film-supported metallic molybdenum model catalyst was prepared by thermal decomposition of MO(CO)6, and CO chemisorption on the catalyst was investigated in-situ by thermal desorption spectroscopy (TDS) and X-ray photoelectron spectroscopy (XPS). The results showed that a molybdenum-carbonyl-like species was formed on the alumina surface at low temperature by high coordination of CO with the surface metallic molybdenum nanoparticles, indicating a reversible regeneration of molybdenum carbonyl on the alumina surface. CO chemisorption on the model catalyst surface caused the Mo 3d XPS peak to shift toward higher binding energy. The formed molybdenum carbonyl species appeared at about 240 K in the TDS. The supported metallic molybdenum nanoparticles were quite different from the bulk molybdenum in chemical properties, which indicated a prominent particle-size effect of the clusters.