Elastic anisotropy of OsB2 and RuB2 from first-principles study

The elastic anisotropy of the potential low compressible and hard materials OsB2 and RuB2 were studied by first-principles investigation within density functional theory. The structure, elastic constants, bulk modulus, shear modulus, Poisson's ratio and Debye temperature have been calculated within both local density approximation (LDA) and generalized gradient approximation (GGA). The results indicated that the calculated bulk modulus and shear modulus were in good agreement with the experimental and previous theoretical studies.

Single molecule dynamics and statistical fluctuations of gene regulatory networks: A repressilator

The authors developed a time dependent method to study the single molecule dynamics of a simple gene regulatory network: a repressilator with three genes mutually repressing each other. They quantitatively characterize the time evolution dynamics of the repressilator. Furthermore, they study purely dynamical issues such as statistical fluctuations and noise evolution. They illustrated some important features of the biological network such as monostability, spirals, and limit cycle oscillation. Explicit time dependent Fano factors which describe noise evolution and show statistical fluctuations out of equilibrium can be significant and far from the Poisson distribution. They explore the phase space and the interrelationships among fluctuations, order, amplitude, and period of oscillations of the repressilators. The authors found that repressilators follow ordered limit cycle orbits and are more likely to appear in the lower fluctuating regions. The amplitude of the repressilators increases as the suppressing of the genes decreases and production of proteins increases. The oscillation period of the repressilators decreases as the suppressing of the genes decreases and production of proteins increases.

Dynamics and intrinsic statistical fluctuations of a gene switch

We studied a simple gene regulatory network, the toggle switch. Specifically, we examined the means and statistical fluctuations in numbers of proteins. We found that when omega, the ratio of rates of protein-gene unbinding to protein degradation, was between similar to 10(-3) and similar to 10, the fluctuations were much larger than those we would have expected from Poisson statistics. In addition, we examined characteristic time values for system relaxation and found both that they increased with omega and that they have significant phase transition effects, with a secondary time scale appearing near the boundary between bistable and other phases. Last, we discuss the bistability of the toggle switch.

Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study

First-principle calculations are performed to investigate the structural, elastic, and electronic properties of ReB2 and WB2. The calculated equilibrium structural parameters of ReB2 are consistent with the available experimental data. The calculations indicate that WB2 in the P6(3)/mmc space group is more energetically stable under the ambient condition than in the P6/mmm. Based on the calculated bulk modulus, shear modulus of polycrystalline aggregate, ReB2 and WB2 can be regarded as potential candidates of ultra-incompressible and hard materials. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. Density of states and electron density analysis unravel the covalent bonding between the transition metal atoms and the boron atoms as the driving force of the high bulk modulus and high shear modulus as well as small Poisson's ratio.

First-passage time distribution and non-Markovian diffusion dynamics of protein folding

We study the kinetics of protein folding via statistical energy landscape theory. We concentrate on the local-connectivity case, where the configurational changes can only occur among neighboring states, with the folding progress described in terms of an order parameter given by the fraction of native conformations. The non-Markovian diffusion dynamics is analyzed in detail and an expression for the mean first-passage time (MFPT) from non-native unfolded states to native folded state is obtained. It was found that the MFPT has a V-shaped dependence on the temperature. We also find that the MFPT is shortened as one increases the gap between the energy of the native and average non-native folded states relative to the fluctuations of the energy landscape. The second- and higher-order moments are studied to infer the first-passage time distribution. At high temperature, the distribution becomes close to a Poisson distribution, while at low temperatures the distribution becomes a Levy-type distribution with power-law tails, indicating a nonself-averaging intermittent behavior of folding dynamics. We note the likely relevance of this result to single-molecule dynamics experiments, where a power law (Levy) distribution of the relaxation time of the underlined protein energy landscape is observed.

Toughening mechanism of polymer blends: Influence of voiding ability of dispersed-phase particles

The parameters which effect the cavitation strain of polymer blends toughened with a shear yield mechanism have been studied by analysis of the stress acted on the equatorial plane of dispersed-phase particles. As a result, the cavitation strain of polymer blends depends on the Young's modulus and the Poisson's ratio of the dispersed-phase particles and the matrix and also on the break stress of dispersed-phase particles. We tried to provide a criterion for selecting the materials used as dispersed-phase particles which can effectively enhance the toughness of polymer blends. (C) 1996 John Wiley & Sons, Inc.

THE APPLICATION OF THE MPB4 THEORY TO THE INTERFACE BETWEEN 2 IMMISCIBLE ELECTROLYTE-SOLUTIONS .2. THE DIFFERENTIAL CAPACITANCE OF THE WATER 1,2-DICHLOROETHANE INTERFACE

The MPB4 theory is used to calculate the differential capacitance of the interface between LiCl in water and TBATPB in 1,2-dichloroethane at electrolyte concentrations of 0.005, 0.01 and 0.02 M. The effects of the ion size and the image force, and the influence of the electrolyte concentration, the surface charge density and the solvent effect on the inner layer potential drop are considered simultaneously. These effects can be ascribed to the ionic penetration into the opposite solution and ion-ion correlations across the interface. Our results are in better agreement with experimental data than those obtained using Gouy-Chapman theory. This indicates that the MPB4 theory may also describe the structure of the water \1,2-dichloroethane interface provided that the influence of the electrolyte concentration, the surface charge density and the solvent effect on the inner layer potential distribution are included in the calculation. Comparison of the theoretical results with those of the water \nitrobenzene interface shows that the structure of the water \1,2-dichloroethane interface is similar to that of the water \nitrobenzene interface, except that in the former case the inner-layer potential drop is much higher and the effects of the image force and the ion size are more pronounced.

THE APPLICATION OF THE MPB4 THEORY TO THE INTERFACE BETWEEN 2 IMMISCIBLE ELECTROLYTE-SOLUTIONS .1. THE DIFFERENTIAL CAPACITANCE OF THE WATER NITROBENZENE INTERFACE

We use the MPB4 theory to calculate the differential capacitance of the interface between NaBr + water and tetrabutylammoniumtetraphenyl borate (TBATPB) + nitrobenzene at electrolyte concentrations of 0.01 M, 0.02 M and 0.05 M. In addition to the effects

Photosynthesis-irradiance response at physiological level: A mechanistic model

A mechanistic model is developed to present the photosynthetic response of phytoplankton to irradiance at the physiological level. The model is operated on photosynthetic units (PSU), and each PSU is assumed to have two states: reactive and activated. Light absorption that drives a reactive PSU into the activated state results from the effective absorption of the PSU. Transitions between the two states are asymmetrical in rate. A PSU in the reactive state becomes activated much faster than it recovers from the activated state to the reactive one. The turnover time for an activated PSU to transit into the reactive one is defined by the turnover time of the electron transport chain. The present model yields a photosynthesis-irradiance curve (PE-curve) in a hyperbola, which is described by three physiological parameters: effective cross-section (sigma (PSII)), turnover time of electron transport chain (tau) and number of PSUs (N). The PE-curve has an initial slope of sigma (PSII) x N, a half-saturated irradiance of 1/(sigma (PSII)), and a maximal photosynthetic rate of Nlc at the saturated irradiance. The PE-curve from the present model is comparable to the empirical function based on the target theory described by the Poisson distribution. (C) 2001 Academic Press.

陆地三分量三维地震勘探技术研究与应用

With the development of oil and gas field exploration, it becomes harder to search new reserves. So a higher demand of seismic exploration comes up. Now 3C3D seismic exploration technology has been applied in petroleum exploration domains abroad. Comparing with the traditional P-wave exploration, the seismic attributes information which provided by 3C3D seismic exploration will increase quickly. And it can derive various combined parameters. The precision of information about lithology, porosity, fracture, oil-bearing properties, etc which estimated by above parameters was higher than that of pure P-wave exploration. These advantages mentioned above lead to fast development of 3C3D seismic technology recently. Therefore, how to apply the technology in petroleum exploration field in China, how to obtain high quality seismic data, and how to process and interpret real data, become frontier topics in geophysical field nowadays, which have important practical significance in research and application. In this paper, according to the propagation properties of P-wave and converted wave, a study of 3C3D acquisition parameters design method was completed. Main parameters included: trace interval, shot interval, maximum offset, bin size, the interval of receiving lines, the interval of shooting lines, migration aperture, maximum cross line distance, etc. Their determination principle was given. The type of 3C3D seismic exploration geometry was studied. By calculating bin attributes and analyzing parameters of geometry, some useful conclusions were drawn. With the method in this paper, real geometries for continental lithology stratum gas reservoir and fractured gas reservoir were studied and determined. In the static method of multi-wave, the near surface P-wave, S-wave parameter investigation method has been advanced, and this method has been applied for the patent successfully; the near surface P-wave, S-wave parameter investigation method and the converted refraction wave first arrival static techniques have been integrally used to improve the effectiveness of converted wave static. In the aspect of converted wave procession, the rotation of horizontal component data, the calculation of converted wave common conversion bin, the residual static of converted wave, the velocity analysis of the common conversion point (CCP), the Kirchhoff pre-stack time migration of converted wave techniques have been applied for setting up the various 3C3D seismic data processing flows based on different geologic targets, and the high quality P-wave, converted-wave profiles have been acquired in the actual data processing. In the aspect of P-wave and converted-wave comprehensive interpretation, the thoughts and methods of using zero-offset S-wave VSP data to calibrate horizon have been proposed; the method of using P-wave and S-wave amplitude ratio to predict the areas of oil and gas enrichment has been studied; the method of inversion using P-wave combined with S-wave has been studied; the various P-wave, S-wave parameters(velocity ratio, amplitude ratio, poisson ratio) have been used to predict the depth, physical properties, gas-bearing properties of reservoirs; the method of predicting the continental stratum lithology gas reservoir has been built. The above techniques have all been used in various 3D3C seismic exploration projects in China, and the better effects have been gotten. By using these techniques, the 3C3D seismic exploration level has been improved.

叠前叠后联合反演技术及其在QHD32-6油田的应用研究

What geophysical inversion studied includes the common mathematics physical property of inversion and the constitution and appraisal method of solution in geophysics domain, i.e. using observed physical phenomenon from the earth surface to infer space changing and physical property structure of medium within the earth. Seismic inversion is a branch of geophysical inversion. The basic purpose of seismic inversion is to utilizing seismic wave propagating law in the medium underground to infer stratum structure and space distribution of physical property according to data acquisition, processing and interpretation, and then offer the vital foundation for exploratory development. Poststack inversion is convenient and swift, its acoustic impedance inversion product can reflect reservoir interior changing rule to a certain degree, but poststack data lack abundant amplitude and travel time information included in prestack data because of multiple superimpose and weaken the sensitiveness which reflecting reservoir property. Compared with poststack seismic inversion, prestack seismic inversion has better fidelity and more adequate information. Prestack seismic inversion, including waveform inversion, not only suitable for thin strata physical property inversion, it can also inverse reservoir oil-bearing ability. Prestack seismic inversion and prestack elastic impedance inversion maintain avo information, sufficiently applying seismic gathering data with different incident angle, partial angle stack, gradient and intercept seismic data cube. Prestack inversion and poststack inversion technology were studied in this dissertation. A joint inversion method which synthesize prestack elastic wave waveform inversion, prestack elastic impedance inversion and poststack inversion was proposed by making fully use of prestack inversion multiple information and relatively fast and steady characteristic of poststack inversion. Using the proposed method to extract rock physics attribute cube with clear physical significance and reflecting reservoir characterization, such as P-wave and S-wave impedance, P-wave and S-wave velocity, velocity ratio, density, Poisson ratio and Lame’s constant. Regarding loose sand reservoir in lower member of Minghuazhen formation, 32-6 south districts in Qinhuangdao,as the research object, be aimed at the different between shallow layer loose sand and deep layer tight sand, first of all, acquire physical property parameters suitable for this kind of heavy oil pool according to experimental study, establishing initial pressure and shear wave relational model; Afterwards, performing prestack elastic wave forward and inversion research, summarizing rules under the guidance of theoretical research and numerical simulation, performing elastic impedance inversion, calculating rock physics attributes; Finally, predicting sand body distribution according to rock physics parameters, and predicting favorable oil area combine well-logging materials and made good results.

小湾坝基卸荷岩体参数研究

The Xiao-wan Power Station is the second highest arch dam in the world under construction. The height of the dam is about 292m. Large-scale excavation in the dam foundation of Xiao-wan Power Station has brought intensive unloading phenomenon. We collected a large number of firsthand data on unloaded rock mass in dam foundation, which supplies a natural testing ground for researching unloaded rock mass after excavation. Detailed study was carried out on the parameters of unloaded rock mass in the dam foundation of Xiao-wan Power Station. The study is not only importance for the Xiao-wan Power Station, but also has important instruction significance to similar projects in the Southwest of China. In order to study the mechanical parameters of unloaded rock mass, large field and laboratory tests were carried out. The test results showed the size effect of the sample is obvious. The change of deformation modulus of rock is not obvious. However, the Poisson's ratio of rock is increased under unloaded condition, its value is even more than 0.5. The theoretical forecasted results is accordance to the field tests including sound wave data and deformation monitoring data, which shows the forecasted results were reasonable. The soften yield criterion was adopted in the thesis to study the characteristics of the brittle rock mass in order to simulate their brittle failures. Based on the study results above, the transform of the structural plane network model to the numerical one was carried out, which made it feasible to consider the influence of large amount joints on the mechanical characteristic of rock mass in the numerical analyses. Using a factor, the degree of the damage or strengthen of rock mass can be determined rapidly, which proposed a rapid and feasible method for the determination of the parameters of rock mass.

三峡库区巴东组泥灰岩溶蚀作用与岩体力学性质弱化研究

Abstract The karsrt erosion engineering geology became a highlight problem in recent years, in particularly, the karst erosion of marlite of Badong formation made the rock mechanics weaken in Three Gorges Reservoir area, which reduces the safety of slope. During the immigrant construction, many high slopes have been formed, whose instabilities problems pose serious threats to the safety of the people and properties. The accidents of the slope failure take place now and then. By testing, it has been found that the karst erosion pattern and dissolution rate of marlite are not weaker than that of the pure limestone. Furthermore, owning to the weathering and unloading, the karst erosion of the marlite will reach certain depth of the slope, which is named infiltrated karst erosion. The karst erosion made the rock mass quality of slope or foundation worse in a large scale. The karst erosion geological disasters, taken place or not, has become the main restrictive factors to the social stability and economic development. Thus the karst erosion process and mechanism of marlite of Badong formation are studied as the main content of this dissertation. The weakening characteristic of rock mass mechanics parameters are studied along with the rock mass structure deformation and failure processes in the course of the karst erosion. At first, the conditions and influencing factors of the karst erosion are analyzed in the investigative region, on the basis of different karst erosion phenomenon of the marlite and different failure modes of slope. Then via indoor the karst erosion tests, it is analyzed that the karst erosion will change the rock mass composition and its structure. Through test, the different karst erosion phenomena between micro and macro have been observed, and the karst erosion mechanism of the marlite has been summarized. Damage theory is introduced to explain the feature of dissolution pore and the law of crack propagation in the marlite. By microscope and the references data, it can be concluded that the karst erosion process can be divided into rock minerals damage and rock structural damage. And the percent of karst erosion volume is named damage factor, which can be used to describe the quantify karst erosion degree of marlite. Through test, the rock mechanical properties in the different period of karst erosion are studied. Based on the damage mechanics theory and the test result, the relation between the karst erosion degree of marlite and weakening degree of mechanical properties is summarized. By numerical simulations, the karst erosive rock mass mechanics is verified. The conclusion is drawn as below: to the rock mass of marlite, the karst erosion damage made mechanics parameters variation, the deformation modulus, cohesion, and inter friction angle reduce as the negative exponent with the increasing of the karst erosion volume, however, the Poisson ratio increases as the positive exponent with the karst erosion volume increasing. It should be noticed that the deduced formulations are limited to the test data and certain conditions. It is suitable to the rock mass parametric weakening process after the karst erosion of marlite in Three Gorges Reservoir area. Based on the failure types of marlite slope in the field, the karst erosion and weathering process of rock mass are analyzed. And the evolution law of deformation and failure of the marlite mass is studied. The main failure feature of the marlite slope is the karst erosive structure subsidence mode in Three Gorges Reservoir area. The karst erosive structure subsidence mode is explained as follows: the rock mass undergoes the synthetic influence, such as weathering, unloading, corrosion, and so on, many pores and cavities have been formed in the rock mass interior, the rock mass quality is worsen and the rock mass structure is changed, and then the inherent structure of rock mass is collapsed under its gravity, therefore, the failure mode of compaction and subsidence take place. Finally, two examples are used to verify the rock mass parameters in Three Gorges Reservoir area, and the relationship between the marlite slope stability and the time of karst erosion is proposed.

均质弹性条件下多洞平面问题解析算法及其应用研究

The scholars in the world have been trying to find an effective analytic algorithm of multiple hole problems usually meet in engineering designs. Though some studies on circular or elliptic holes had been achieved under specific conditions, no efforts were made to any multiple hole problems that is most significant for engineering designs. The author has made further studies on any multiple hole problems, using complex variable function method and Schwarz alternating method. After solving a series of technological difficulties, the author obtains an effective analytic algorithm, and acquires stress field and displacement field with high accuracy, which can be conducted for arbitrary many iterations according to practical accuracy requirements. In addition, th solution of stress and displacement fields, even for multiple holes of complex shapes and smaller distances. Further, the author made preliminary studies on viscoelastic displacement solution for any double holes. In terms of the obtained displacement solution of any multiple holes, this paper studies displacement back-analysis for the excavations of two tunnels, and find that the back-analysis method is accurate. Additionally, the author presents the mathematical prove of inversion uniqueness for ground stresses, elastic modulus and Poisson ratio. The author believes that the accurate analytic algorithm provided in this paper will presents an effective way to stress and displacement analysis for any multiple hole problems, optimal arrangement of multiple holes, hole shape optimization of multiple holes, etc..

利用宽频带台阵资料研究华北地区地壳及上地幔间断面结构

Intense tectonic renovation has occurred in the eastern continent of china since Mesozoic, as evidenced by the high heat flow, widespread magma extrusion and volcanic activities, and development of large sedimentary basins. To explain the cause and mechanism for the tectonic process in this period, some researchers have put forward various models, such as mantle plume, subduction of the Pacific slab, Yangtze Block-North China Block collision, etc. Their seismological evidence, however, is still scarce..During the period from 2000 to 2003, large temporary seismic arrays were established in North China by the Institute of the Geology and Geophysics, Chinese Academy of Sciences. Total 129 portable seismic stations were linearly emplaced across the western and eastern boundaries of the Bohai Bay Basin, and accumulated a large amount of high-quality data. Moreover, abundant data were also collected at the capital digital seismic network established in the ninth five-year period of national economic and social development. These provide an unprecedented opportunity for us to study the deep structure and associated geodynamic mechanism of lithospheric processes in North China using seismological techniques.Seismology is a kind of observation-based science. The development of seismic observations greatly promotes the improvement of seismologic theory and methodology. At the beginning of this thesis, I review the history of seismic observation progress, and present some routine processing techniques used in the array seismology. I also introduce two popular seismic imaging methods (receiver function method and seismic tomography).Receiver function method has been widely used to study the crustal and upper mantle structures, and many relevant research results have been published. In this thesis I elaborate the theory of this method, including the basic concept of receiver functions and the methodology for data pre-processing, stacking and migration. I also address some problems often encountered in practical applications of receiver function imaging.By using the teleseismic data collected at the temporary seismic arrays in North China, in particular, the traveltime information of P-to-S conversion and multiple reverberations of the Moho discontinuity, I obtain the distributions of the crustal thickness and the poisson ratio at the northwest boundary area of the Bohai Bay Basin and discuss the geological implications of the results.Through detailed intestigations on the crustal structural feature around the middle part of the Tanlu fault, considerable disparity in poisson ratios is found in the western and eastern sides of the Tanlu fault. Moreover, an obvious Moho offset is coincidently observed at the same surface location. A reasonable density model for the Tanlu fault area is also derived by simulating the observed gravity variations. Both receiver function study and gravity anomaly modeling suggest that the crustal difference between the western and eastern sides of the Tanlu fault is mainly resulted from their different compositions.With common conversion point imaging of receiver functions, I estimate the depths of the upper and lower boundaries of the mantle transition zone, i.e., the 410 and 660 km discontinuities, beneath most part of the North China continent The thickness of the transition zone (TTZ) in the study area is calculated by subtracting the depth of .410 km discontinuity from that of the 660km discontinuity. The resultant TTZ is 10-15 km larger in the east than in the west of the study area. Phase transitions at the 410 km and the 660 km discontinuities are known to have different Clapeyron slopes. Therefore, the TTZ is sensitive to the temperature changes in the transition zone. Previous studies have shown that the TTZ would be smaller in the mantle plume areas and become larger when the remnants of subducted slabs are present The hypothesis of mantle plume cannot give a reasonable interpretation to the observed TTZ beneath North China, Instead, the receiver function imaging results favor a dynamic model that correlates the thermal structure of the mantle transition zone and associated upper mantle dynamics of North China to the Pacific plate subduction process.