Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site

To understand pharmacophore properties of pyranmycin derivatives and to design novel inhibitors of 16S rRNA A site, comparative molecular field analysis (CoMFA) approach was applied to analyze three-dimensional quantitative structure-activity relationship (3D-QSAR) of 17 compounds. AutoDock 3.0.5 program was employed to locate the orientations and conformations of the inhibitors interacting with 16S rRNA A site. The interaction mode was demonstrated in the aspects of inhibitor conformation, hydrogen bonding and electrostatic interaction. Similar binding conformations of these inhibitors and good correlations between the calculated binding free energies and experimental biological activities suggest that the binding conformations of these inhibitors derived from docking procedure were reasonable. Robust and predictive 3D-QSAR model was obtained by CoMFA with q(2) values of 0.723 and 0.993 for cross-validated and noncross-validated, respectively. The 3D-QSAR model built here will provide clear guidelines for novel inhibitors design based on the Pyranmycin derivatives against 16S rRNA A site. (c) 2005 Elsevier B.V. All rights reserved.

PHYSICAL MODEL FOR SMALL SCALE SANDWAVES MIGRATION IN NORTH GULF OF SOUTH CHINA SEA

The aim of this paper is to investigate the mechanism of small scale sand-wave migration. According to the environmental characteristic of the north gulf of South China Sea, a quasi-3D mechanics model has been built for simulating the small scale sand wave migration. The calculation results are shown to be consistent with the observed data in the trough of sand ridge. Considering the effect of environmental actions and sand wave features, we develop an effective formula to predict sand-wave migration. It is indicated that the physical models should be used to predict the migration of the small scale sand-wave, which is rarely dominated by wave activity.

The size-dependent bending elastic properties of nanobeams with surface effects

A theoretical model is presented to investigate the size-dependent bending elastic properties of a nanobeam with the influence of the surface relaxation and the surface tension taken into consideration. The surface layer and its thickness of a nanostructure are defined unambiguously. A three-dimensional (3D) crystal model for a nanofilm with n layers of relaxed atoms is investigated. The four nonzero elastic constants of the nanofilm are derived, and then the Young's modulus for simple tension is obtained. Using the relation of energy equilibrium, the size-dependent effective elastic modulus and effective flexural rigidity of a nanobeam with two kinds of cross sections are derived, and their dependence on the surface relaxation and the surface tension is analysed.

Numerical Simulation of Pulsed Laser Transformation Hardening

A novel pulsed laser surface processing technology is introduced, which can make use of the spatial and temporal profile of laser pulse to obtain ideal hardening parameters. The intensity distribution of laser pulse is spatially and temporally controlled by using laser shape transformation technology. A 3D numerical model including multi-phase transformations is established to explore material microstructure evolution induced by temperature field evolution. The influences of laser spatial-temporal profiles on hardening parameters are investigated. Different from the continuous laser processing technology, results indicate that spatial and temporal profiles are important factors in determining processing quality during pulsed laser processing method.

南海北部沙波运移的观测与理论分析

针对南海北部海域特点建立了模拟该区域小尺度沙波运移过程的准三维力学模型.以多波束海底地貌扫描数据和水文资料为基础,预测了研究区域沙波的运移,其结果在沙脊脊沟处与实际观测一致,而在脊背上与实际观测值存在差异.分析表明,本文所提出的物理模型可以用于预测南海海域以推移质泥沙运动为主的小尺度沙波运移规律.这一结果对该区域海底管线等工程设计是很有意义的.

Observation and theoretical analysis for the sand-waves migration in the North Gulf of South China Sea

According to the environmental characteristic of the north gulf of South China Sea, a quasi-3D mechanics model has been built for simulating the small scale sand-waves migration in the seas of southwest of Hainan Island. Based on the submarine micro-geomorphic data induced by multi-beam system and hydrographic survey record, the migrations of the sand-waves in the study area are predicted. The results show that calculation is consistent with the observation data in the groove of sand ridge, but not well in the crest of sand ridge. It is indicated that the mechanics model should be used to predict the migration of the small scale sand-waves which are dominated by bed load in the seas. This paper is very meaningful to project the route of submarine pipeline.

整合多尺度地球物理数据建立高分辨率储层模型的方法及应用

Most of the fields in China are in the middle-late development phase or are mature fields. It becomes more and more difficult to develop the remaining oil/gas. Therefore, it is import to enhance oil/gas recovery in order to maintain the production. Fine scale modeling is a key to improve the recovery. Incorporation of geological, seismic and well log data to 3D earth modeling is essential to build such models. In Ken71 field, well log, cross-well seismic and 3D seismic data are available. A key issue is to build 3D earth model with these multi-scales data for oil field development.In this dissertation, studies on sequential Gaussian-Bayesian simulation have been conducted. Its comparison with cokriging and sequential Gaussian simulation has been performed. The realizations generated by sequential Gaussian-Bayesian simulation have higher vertical resolution than those generated by other methods. Less differences between these realization and true case are observed. With field data, it is proved that incorporating well log, cross-well seismic and 3D seismic into 3D fine scale model is reliable. In addition, the advantages of sequential Gaussian-Bayesian simulation and conditions for input data are demonstrated. In Ken71 field, the impedance difference between sandstone and shale is small. It would be difficult to identify sandstone in the reservoir with traditional impedance inversion. After comparisons of different inversion techniques, stochastic hillclimbing inversion was applied. With this method, shale content inversion is performed using 3D seismic data. Then, the inverted results of shale content and well log data are incorporated into 3D models. This demonstrates a procedure to build fine scale models using multi scale seismic data, especially 3D seismic amplitude volume.The models generated through sequential Gaussian-Bayesian simulation have several advantages including: (1) higher vertical resolution compared with 3D inverted acoustic impedance (AI); (2) consistency of lateral variation as 3D inverted AI; (3) more reliability due to integration cross-well seismic data. It is observed that the precision of the model depends on the 3D inversion.

孤岛油田曲流河微相单砂体储层建筑结构及挖潜方向研究

In the intermediary and later stage of oil field development, remaining oil disperses fiercely, the contradiction in the layer has become the main problem and the distribution of remaining oil is transforming to the difference of single sand-body. So, the fine description research of reservoir is becoming a tendency and the methods of remaining oil research need new developments. In the research of “The Single-sand-body Architectural Element and Potentiality Analysis Research of Meandering River, GuDao Oil Field”, the research principle is analytical hierarchy process and schema prescription what are reservoir fine description methods under the condition of dense well pattern. The knowledge of regional sedimentary system and sedimentary facies is the foundation of this research. According to the 3D distribution model of the microfacies sand-body of fluvial facies, stratigraphic unit classification & coenocorrelation of 154 wells are completed in the research of meandering river sand-body in Ng3-4. In this research, the 3D distribution of microfacies sand-body in the main layers are settled. The architectural element model of Ng4 point bar is analysed using the drill core and FMI data. According to the overgrow model of point bar, the surfaces of lateral accretion is traced and the architectural element model of point bar is settled. In the research, the control of micro-facies sand-body of meandering river to the distribution of remaining oil is analysed and the potential area is proposed. All these will play an important role in the development of GuDao oil field. In this research, abundant of logging data, drill core data and production performance data are used to analyse the contributing factor of single sand-body in the Ng3-4 meandering river. Using the technology of geological modeling, all that are researched including the 3D distribution scales of meandering river point bar, the control affection of inner lateral accretion layer to the distribution of oil & gas and remaining. Then, the way of remaining oil development in the sand-body of meandering river is improved. The innovation of the research technology includes (1) the presentation of the conception and research methods of micro-facies sand-body (2) enriching the content of reservoir architectural element research and (3) to renew the research method of remaining oil analysis. The research has practiced with obvious effect.(1)It is deepened into understand the river facies reservoir construction of Gudao oil field, By Building the reservoir construction and studying the effect of diffent deposit or geological interface to fluid partition and to the distribution of the remaining oil, we improved the understanding to the distribution of the remaining oil；(2)By building the distribution mod of the remaining oil in the reservoir construction and making the remaining oil description detailed,the development direction of old oil field is more clear；(3)Expanded the application scales of the horizontal well and enhanced the application effects of the horizontal well technique , we designed and drilled 23 ports horizontal wells in all , the cumulative hydrocarbon production is 10.6*104 t；(4) According to the findings of the internal building structure in reservoir of the fluvial facies in the region of interest, and uniting the injection/production corresponding states、the producing history and the dynamic monitoring documents of the oil/water wells in the flooding units , we researched the residual oil distribution in the point bar , and found the distribution regular patterns of the remaining oil, and comprehended the distribution of the remaining oil . In base of that , we proceeded the optimizing designs of the oil well potentialities , and advanced the effect of the treatment potentials . It is proved that , it was very important that internal building structure research of the single sand body of reservoir for guiding the high efficiency potentialities of the remaining oil in the high water cut stage .

承德公路隧道围岩分级与塌方机理分析

During tunnel constriction the classification of rock mass is widely used in tunnel design and construction. Moreover it offers the base information about tunnel investment and security. The quick classification of rock mass is very important for not delaying tunnel construction. Nowadays the tunnel engineers usually use initial survey files which are obtained by probe drilling to design a tunnel. It brings the problem that initial surrounding rock classification is usually much different from the real condition during the tunnel construction. Because initial surrounding rock lack credibility, it need us to make real time surrounding rock classification during the tunnel construction, and feed back the result to designers and constructors. Therefore, to find a quick wall rock classification method is very important not only for the time limit for a project but also for not delaying tunnel construction. Not all but many tunnels and underground constructions do suffer form collapse during the period of construction. Although accidental collapse in a large project in civil and geotechnical engineering sometimes appears to be a local event, if it occurred, it can bring about casualties, disrupted，production, construction delay, environmental damage, capital cost etc，therefore, it has been a difficult problem ,both in theory and in practice, establishing how to prevent underground structures form collapse and how to handle such an event in case in occurs. It is important to develop effective solutions and technical measures to prevent and control the collapse. According to the tunnel collapse occurred in Cheng De this paper analyze the main collapse mechanism leading to tunnel collapse and summon up the disposal method when collapse happened. It may be useful for tunnel construction in Cheng De in future. This paper is base on tunnel surrounding rock classification and tunnel support tasks during the tunnel construction in Cheng De area. It aims at solving 4 important problems in tunnel design and construction. 1) The relationship between rock rebound strength and rock single axle compression strength. First we go to the face wall and do rebound test on the tunnel face, then we chose some pieces of rock and do point loading test. Form the tests record we try to find the relationship between rock rebound strength and rock single axle compression strength. 2) The relationship between the value [BQ] and the value Q. First in order to obtain the information of rock character, rock strength, degree of weathering, the structure of rock mass, the joint condition, underground water condition and so on, we go to the tunnel face to do field investigation. And then we use two kinds of rock classification method to make surrounding rock classification. Base on the works above, finally we analyze the relationship between the value [BQ] and the value Q. 3) Sum up the mechanism leading to tunnel collapse and it disposal method in Cheng De area According to the tunnel collapse occurred in Cheng De this paper analyze the main reasons leading to the tunnel collapse and sum up the disposal method when collapse happened. 4) Obtain the properties of steel frame grid by numerical simulation. First we establish the 3D numeral model of steel frame grid by ADINA, and then find the mechanics properties by numerical simulation in ADINA. Second Based on the rock mass geological structure model, we established steel frame grid numeral model which is installed in the tunnel by FLAC3D and simulated the progress of tunnel construction. We hope that the support effect in tunnel can be evaluated from the numerical simulation.

准噶尔盆地南缘台13井区侏罗系油藏表征与建模

Junggar Basin has a large amount of recoverable reserves, However, due to the unfavorable factors, such as bad seismic data quality, complex structure with many faults and less wells, the exploration of oil and gas is still relatively limited, so advanced theoretical guidance and effective technical supports are desirable. Based on the theories of sedimentology, as well as comprehensive studies of outcrops, seismic data, drilling data and setting of this area, the paper establishes the isochronous correlation framework, and analyzes the sedimentary facies types and provenance direction, and obtains the profile and plain maps of the sedimentary facies combined with the logging constrained inversion. Then the paper analyzes the reservoir controlling factors, reservoir lithology attribute, 4-property relationship and sensibility based on the sedimentary facies research, and sets up a 3D geological model using facies controlled modeling. Finally, the paper optimizes some target areas with the conclusions of reservoir, structure and reservoir formation.Firstly, the paper establishs the isochronous correlation framework by the seismic data, drilling data and setting of this area. The sedimentary facies in Tai13 well block are braided river and meandering river according to the analysis of the lithology attribute, logging facies and sedimentary structure attribute of outcrop. The concept of “wetland” is put forward for the first time. The provenance direction of Badaowan and Qigu formation is obtained by the geology setting, sedimentary setting and paleocurrent direction. The paper obtains the profile and plain maps of the sedimentary facies from the sand value of the wells and the sand thickness maps from the logging constrained inversion. Then, this paper takes characteristics and control factors of the Jurassic reservoirs analysis on thin section observation, scanning transmission electron microscope observation and find out the petrology characteristics of reservoir, space types of reservoir and lithofacies division. In this area, primary pores dominate in the reservoir pores, which believed that sedimentation played the most important roles of the reservoir quality and diagenesis is the minor factor influencing secondary porosity. Using stochastic modeling technique，the paper builds quantitative 3-D reservoir Parameter. Finally, combined the study of structure and reservoir formation, the reservoir distribution regularity is concluded: (a) structures control the reservoir formation and accumulation. (b) Locating in the favorable sedimentary facies belt. And the area which meets these conditions mentioned above is a good destination for exploration.

凝析油气藏描述及开发对策研究-以莫北2油气藏为例

Gas condensate reservoir research involves not only structure sediment reservoir liquid properties characterization but also the change of the temperature field, the change of the pressure field, the change of liquid phase and the reservoir sensitivity. To develop the gas condensate reservoir effectively .we must depict the static properties of the oil and gas system ,build exact and comprehensive parameter field, predict the rule of dynamic change and do the necessary reservoir characterization development plan dynamic prediction direct production. The MoBei Oil and Gas Field is the first gas condensate reservoirs which is found by the Xinjiang Oil Field Company in ZhunGaEr basin belly.it has deserved some knowledge after prospect evaluation, the MoBei Oil and Gas Field start development ,it is one of the important development blocks of Xinjiang Oil Field Company productivity constuction. During its development , it gradually appears some problems, such as complex oil and gas phase, great change of reservoir stretch .uncertain reservoir type and scale, controling its development strategy and plan difficultly. To deserve the high efficient development and long-term stable production of the gas condensate reservoir, it is necessary to characterize it systematically and form a suit of scientific development strategy. This thesis take the MoBei zone SanGongHe sand group reservoir as research object, applied advanced log techniques ,such as the nulear magnetism log ,MDT testing .etc. After comprehensive research of loging geology information, set up a suit of methods to identify oil gas water layer .these methods can identify the gas-oil level and the oil-water level. On the basis of reasonable development object system, according fine structure interpretation and structure modeling. build any oil water column height of the reservoir accurately. Through carefully analysis of the basic theory and method of reservoir seism prediction. optimize a reservoir inversion method .technique. software fitting the research region aiming strata, set up the GR field, porosity field, Rt field, impedence field .permeability field and initial oil saturation field, generating the base of quantity reservoir characterization. Discussing the characteristic of reservoir fluid and the movement and reallocating of muti-phase fluid in reservoir. And according the material of 100 soviet gas condensate reservoir ,build the recognition method and mode of gas condensate reservoir. Building the 3D geology model ,carry on the static and production evaluation, propose the development strategy and improve plan , provide the base of increasing reserves and advancing production and enriching the prospect development theory of the gas condensate reservoi

高含水油藏复合驱剩油分布研究-以羊三木油田馆陶组油藏复合驱为例

Based on the study of the combined flooding test block of Guantao formation in Third faulted block of Yangsanmu oil field, this paper carries out the integration of reservoir precise characterization for very high water cut reservoir, establishes precise 3D geologic model for high water cut development period and states the changing law of the reservoir architecture dtiring development by combined flooding. Then, by subdivided the thick oil reservoir, the study of remaining oil saturation monitoring in fiber glass cased well and tracer monitoring is developed. According the study of multiple constrained combined flooding reservoir numerical simulation, remaining oil distribution are predicted, the methods architecture of predicting remaining oil distribution are established for fluvial facies reservoir at late development stage, develops plan is designed and adjustment associating technologies for enhancing oil recovery. On these base, related measures for tapping the potential are given, it is verified and optimized through the field former test and the good economic effect is achieved . The major achievements of this paper are as follows. The changing law of the reservoir architecture and it's property parameters is revealed, The result indicates that the temperature-pressure of the injecting material and the interaction effect of the injecting material and reservoir petrography are the main factors of the dynamic changes of the reservoir architecture. The quantitative reservoir geologic model, which is tallied with dynamic reservoir parameters of the study area, is established. Subdivided the thick oil reservoir is very important for the study of the remaining oil distribution within the thick oil reservoir. Subdivided the thick oil reservoir technology, which consists of six technologies as follow: micro-cyclic divided, flow unit method, architectural element method, high resolution log technology, high resolution-process technology for normal logging data and using the production data is presented. 3. It is established dynamic monitoring system of remaining oil saturation quantitative research which are inner and interlayer remaining oil saturation from time-lapse logging in fiber glass cased well, inter-well remaining oil saturation from the technology of isotopic tracer monitoring technology, and 4d remaining oil saturation distribution from combined flooding numerical modeling integrated by production datao The forming mechanism of remaining oil for polymer flooding and alkali/polymer combined flooding is clarified, and the plane and vertical distribution law of remaining oil after combined flooding is revealed. Predicting methods and technologies for the combined flooding reservoir of fluvial facies is developed. Combined flooding has been achieved good displacement result in the pilot of Third fault block in Yangsanmu oil field, and accumulated types of important parameters and optimum plans, this technology of combined flooding is expected to increase recovery ratio by 4.77%.

工程地质三维可视化技术及其工程应用研究

Study of 3D visualization technology of engineering geology and its application to engineering is a cross subject which includes geosciences, computer, software and information technology. Being an important part of the secondary theme of National Basic Research Program of China (973 Program) whose name is Study of Multi-Scale Structure and Occurrence Environment of Complicated Geological Engineering Mass(No.2002CB412701), the dissertation involves the studies of key problems of 3D geological modeling, integrated applications of multi-format geological data, effective modeling methods of complex approximately layered geological mass as well as applications of 3D virtual reality information management technology.The main research findings are listed below:Integrated application method of multi-format geological data is proposed,which has solved the integrated application of drill holes, engineering geology plandrawings, sectional drawings and cutting drawings as well as exploratory trenchsketch. Its application can provide as more as possible fundamental data for 3Dgeological modeling.A 3D surface construction method combined Laplace interpolation points withoriginal points is proposed, so the deformation of 3D model and the crossing error ofupper and lower surface of model resulted from lack of data when constructing alaminated stratum can be eliminated.3D modeling method of approximately layered geological mass is proposed,which has solved the problems of general modeling method based on the sections or points and faces when constructing terrain and concordant strata.The 3D geological model of VII dam site of Xiangjiaba hydropower stationhas been constructed. The applications of 3D geological model to the auto-plotting ofsectional drawing and the converting of numerical analysis model are also discussed.3D virtual reality information integrated platform is developed, whose mostimportant character is that it is a software platform having the functions of 3D virtualreality flying and multi-format data management simultaneously. Therefore, theplatform can load different 3D model so as to satisfy the different engineeringdemands.The relics of Aigong Cave of Longyou Stone Caves are recovered. Thereinforcement plans of 1# and 2# cave in phoenix hill also be expressed. The intuitiveexpression provided decision makers and designers a very good environment.The basic framework and specific functions of 3D geological informationsystem are proposed.The main research findings in the dissertation have been successfully applied to some important engineering such as Xiangjiaba hydropower station, a military airport and Longyou Stone Caves etc.

3D Anisotropic Elastoplastic-Damage Model and its Application in Simulating the Behavior of Rock Materials

A 3D anisotropic elastoplastic-damage model was presented based on continuum damage mechanics theory. In this model, the tensor decomposition technique is employed. Combined with the plastic yield rule and damage evolution, the stress tensor in incremental format is obtained. The derivate eigenmodes in the proposed model are assumed to be related with the uniaxial behavior of the rock material. Each eigenmode has a corresponding damage variable due to the fact that damage is a function of the magnitude of the eigenstrain. Within an eigenmodes, different damage evolution can be used for tensile and compressive loadings. This model was also developed into finite element code in explicit format, and the code was integrated into the well-known computational environment ABAQUS using the ABAQUS/Explicit Solver. Numerical simulation of an uniaxial compressive test for a rock sample is used to examine the performance of the proposed model, and the progressive failure process of the rock sample is unveiled.

Hydrothermal Synthesis and High Photocatalytic Activity of 3D Wurtzite ZnSe Hierarchical Nanostructures

Novel 3D wurtzite ZnSe hierarchical nanostructures have been synthesized by a mild hydrothermal treatment. The as-prepared flowerlike nanostructures efficiently catalyze the photodegradation of methylene blue and ethyl violet present in aqueous solutions under UV light irradiation, exhibiting higher photocatalytic activity than the commercially available photocatalysts P25 and ZnSe microspheres. We also demonstrate that flowerlike morphology is important for the excellent photocatalytic activity.