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.

基于匹配追踪方法的地震信号时频分析研究

Seismic signal is a typical non-stationary signal, whose frequency is continuously changing with time and is determined by the bandwidth of seismic source and the absorption characteristic of the media underground. The most interesting target of seismic signal’s processing and explaining is to know about the local frequency’s abrupt changing with the time, since this kind of abrupt changing is indicating the changing of the physical attributes of the media underground. As to the seismic signal’s instantaneous attributes taken from time-frequency domain, the key target is to search a effective, non-negative and fast algorithm time-frequency distribution, and transform the seismic signal into this time-frequency domain to get its instantaneous power spectrum density, and then use the process of weighted adding and average etc. to get the instantaneous attributes of seismic signal. Time-frequency analysis as a powerful tool to deal with time variant non-stationary signal is becoming a hot researching spot of modern signal processing, and also is an important method to make seismic signal’s attributes analysis. This kind of method provides joint distribution message about time domain and frequency domain, and it clearly plots the correlation of signal’s frequency changing with the time. The spectrum decomposition technique makes seismic signal’s resolving rate reach its theoretical level, and by the method of all frequency scanning and imaging the three dimensional seismic data in frequency domain, it improves and promotes the resolving abilities of seismic signal vs. geological abnormal objects. Matching pursuits method is an important way to realize signal’s self-adaptive decomposition. Its main thought is that any signal can be expressed by a series of time-frequency atoms’ linear composition. By decomposition the signal within an over completed library, the time-frequency atoms which stand for the signal itself are selected neatly and self-adaptively according to the signal’s characteristics. This method has excellent sparse decomposition characteristics, and is widely used in signal de-noising, signal coding and pattern recognizing processing and is also adaptive to seismic signal’s decomposition and attributes analysis. This paper takes matching pursuits method as the key research object. As introducing the principle and implementation techniques of matching pursuits method systematically, it researches deeply the pivotal problems of atom type’s selection, the atom dictionary’s discrete, and the most matching atom’s searching algorithm, and at the same time, applying this matching pursuits method into seismic signal’s processing by picking-up correlative instantaneous messages from time-frequency analysis and spectrum decomposition to the seismic signal. Based on the research of the theory and its correlative model examination of the adaptively signal decomposition with matching pursuit method, this paper proposes a fast optimal matching time-frequency atom’s searching algorithm aimed at seismic signal’s decomposition by frequency-dominated pursuit method and this makes the MP method pertinence to seismic signal’s processing. Upon the research of optimal Gabor atom’s fast searching and matching algorithm, this paper proposes global optimal searching method using Simulated Annealing Algorithm, Genetic Algorithm and composed Simulated Annealing and Genetic Algorithm, so as to provide another way to implement fast matching pursuit method. At the same time, aimed at the characteristics of seismic signal, this paper proposes a fast matching atom’s searching algorithm by means of designating the max energy points of complex seismic signal, searching for the most optimal atom in the neighbor area of these points according to its instantaneous frequency and instantaneous phase, and this promotes the calculating efficiency of seismic signal’s matching pursuit algorithm. According to these methods proposed above, this paper implements them by programmed calculation, compares them with some open algorithm and proves this paper’s conclusions. It also testifies the active results of various methods by the processing of actual signals. The problems need to be solved further and the aftertime researching targets are as follows: continuously seeking for more efficient fast matching pursuit algorithm and expanding its application range, and also study the actual usage of matching pursuit method.

压力和铁含量对铁方镁石(Mg1-xFex)O(x<=0.25)弹性常数影响的第一性原理研究

By first principle methods based on density functional theory (DFT),the equation of state(EOS) and elastic constants of both periclase and ferropericlase are calculated. The pressure and iron doping effects on the elastic constants of ferropericlase are investigated systematically. Firstly, we calculate the elastic constants of periclase and compare the obtained results with experimental data and other theoretical calculations, which shows a encouraging consistence and demonstrates the practicability of first-principle methods. Secondly, by adding iron into periclase crystal model, we build up ferropericlase with iron contents ranging from 0% to 25% mole percent. The corresponding elastic constants are calculated in a large pressure range(0~120GPa). Emphatically, the strong correlation of 3d electrons in transitional elements, such as iron, is difficult to treat in first-principle methods for a long time. The current solution is to make additional correction. During the initial stage of this study, the strong correlation of 3d electrons in iron is not considered, and we observed that addition of iron decreases the volume of ferropericlase, which is totally contradictory to the experimental data. By applying LDA+U approximation in order to solve the strongly correlated 3d electron of iron, we observed the expansion of volume by iron as expected. On the basis of the LDA+U approximation, the elastic constants of ferropericlase are calculated. After a detailed analysis of data obtained from theoretical calculations, we have reached the following conclusions:(1)pressure imposes positive effects on all elastic constants, and the degree of effects is C11>C12>C44. (2) Iron has no distinctive effects on C11 and C12, although some fluctuations are observed around 60GPa. However, iron has obvious softening effects on C44 The softening effects on C44 are intensified as pressure increases. Above the 100GPa, the effects increase greatly, even surpasses the pressure's positive effects in ferropericlase crystal models with iron mole percent of having 12.5%, 18.75% and 25% iron content. (3)As to the modulus deprived from elastic constants, iron has no effect on the adiabatic bulk module BS, only a little fluctuation around 60GPa. We find iron's softening effects on shear modulus G. (4)We find out that, compared with low iron content, elastic constants with iron content approaching 25mole% is consistently fluctuated，which may be caused by the limitations of the LDA+U approximation method itself. (5)We investigate the pressure and Fe doping effects on elastic anisotropy factor（A=(2C44+C12-C11)/C11） of ferropericlase and find out that iron contents will lower the critical isotropic pressure. At the same pressure, when the pressure is below the isotropic pressure, iron softens the anisotropy factor ; when pressure surpasses the isotropic pressure, iron increases the anisotropy factor.

济阳坳陷陡坡带砂砾岩体发育特征及油气成藏规律研究

Jiyang depression is one of the most important petroleum production basins in China. The petroleum pools, found easier, have been densely explored and developed. At present, the subtle traps are becoming the main exploring aims. A lot of Tertiary sand-conglomerate body petroleum pools, as one of the important subtle pools, have been discovered recently. It is necessary and urgent to study deeply the developing characteristics and petroleum pool distribution of Tertiary sand-conglomerate bodies in Jiyang Depression. The present dissertation has concluded the main developing characteristics of the Tertiary sand-conglomerate bodies in Jiyang Depression, and studied the sand-conglomerate bodies in Chengnan Fault Zone in detail. Depending on the synthesized studies of geology, geophysics and logging data, the following conclusions have been arrived at. Four criterion layers in Member 3 of Shahejie Formation, according to the depositional cycle analyses, have been established for the subdivision of different layers of sand-conglomerate bodies and the correlation of different sand-conglomerate bodies. It indicated that the alluvial delta, delta-fan, alluvial fan, shallow water fan , deep water turbidite , fan-front turbidite are the six kinds of sand-conglomerate bodies, which have been distinguished in Jiyang Depression with the study of genetic types, characteristics and distribution of sand-conglomerate bodies. The shallow water fan, steep slope deep water turbidite and fan-front turbidite were the main types of sand-conglomerate bodies developed in Chengnan steep slope. Their identification and distribution have been described in detail. The development and distribution of sand-conglomerate bodies were resulted by fault depressing, palco-climate change and channel or trough on the uplift. The fault depressing is the most important-factor to the episodic developing of sand-conglomerate bodies. An episodic developing genetic mode has been established by the contrast analyses between episodic fault depressing and climate change cycles. The hydrocarbon accumulation in the sand-conglomerate bodies in the steep slope was correlated with fan types, depositional phases, fault depressing and diagenesis. Sand-conglomerate wedge out (include up-oblique and onlap), lithological wedge out, mud screen (for anticline), fault plugging (by mud opposite sand, mud daubing) are the 5 possible mechanisms of oil accumulation. Lithological pool, stratigraphic pool and tectonic pool and lithologic-tectonic complex pool, and 9 subtypes of petroleum pools have been detected. It is easy for different pools to be combined as a complex reservoir, which was distributed along the syn-depositional fault slopes. The sand-conglomerate bodies in deep sag were usually evaluated as pore zone for hydrocarbon accumulation before. In fact, they are potential. Because of fan-front turbidite sands were especially developed in these zones, the sands have a close connection with the oil mud, and lithological pools can be expected to find in these zones. Chengnan fault slope was main channel of oil migration, and mud screen is the principle key for the oil accumulation in the sand-conglomerate bodies. If there was no mud between the sand-conglomerate bodies or on the top of sand-conglomerate bodies, the sand-conglomerate bodies would connect each other and there would be no dense material to hold up the oil migration along the slope. As the sand-conglomerate bodies could not been taken as a screen, the mud screen is the key for developing pool in this slope. According to this principle, about 6 potential traps, such as C915 block, C913 block, C916 block, south of Y109 well block, Y104 block and Y153 block, were selected for exploration and development.

河流-三角洲储层自动对比微相自动识别原理方法和软件系统

Because of the complexity and particularity, especially the result is more depend on the expert' s experience, the calculate method which is based on the simplicity mathematical model can hardly have any effective role in the oilfield .The coalescent method of artificial intelligence and signal manage in the correlation of reservoir use log curve has been put forward.in this paper. Following the principle of "controlled by classification and correlation by deposit gyration ". The system of correlation has been setup, which can identify "standard layer" first by the improved method of gray connection system, and then on the basis of identified "standard layer", interpret the fault, and last identify the layer in the reservoir. A effective method of "the consistent character of a reservoir "has been adopt to solved the puzzle of interpret the fault. On the basis of sedimentary theory and the quantity analysis of log curve shape of different type microfacies, a serial of different type micofacies' s models has been build that use eight optimized parameters, five of eight rationed parameters being used to describe microfacies with log curve, the distribution area of every parameters for the microfacies has been give. Because the classical math can only be used in the areas that principles are very clearly, not be fit for the description of geology character, so The fuzzy math integrate judgment has been adopt in the using log curve to determine microfacies; the accordance ration is 85 percent. A set of software has been programmed which is on the system of Windows. the software has the integration function of data process, auto-contrast reservoir layer, determination of microfacies using log curve, character the connectivity of sandstones and plotting of geology map. Through the application, this system has high precision and has become a useful tool in the study of geology.

Soil column chromatography for correlation between capacity factors and soil organic partition coefficients for eight pesticides

A soil column chromatographic method was developed to measure the capacity factors (k') of pesticides, in which soil acted as a stationary phase and methanol-water mixture as an eluent. The k' values of eight pesticides, including three insecticides (methiocarb, azinphos-methyl, fenthion), four fungicides (triadimenol, fuberidazole, tebuconazole, pencycuron), and one herbicide (atrazine), were found to be well fitted to a retention equation, ln k'=ln k(w)'-S-phi. Due to similar interactions of solutes with soil and solvent in both sorption determination and retention experiment, log k' has a good linear correlation with log K-oc for the eight pesticides from different classes, in contrast with poor correlation between log k' from C-18 column and log K-oc. So the method provides a tool for rapid estimation of K-oc from experimental k'. (C) 1999 Elsevier Science Ltd. All rights reserved.