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.

First principles investigation on the structural, mechanical and electronic properties of OsC2

The structural, mechanical and electronic properties Of OsC2 were investigated by use of the density functional theory. Seven structures were considered, i.e., orthorhombic Cmca (No. 12, OsSi2), Pmmn (No. 59, 002) and Pnnm (No. 58, OsN2); tetragonal P4(2)/mnm (No. 136, OsO2) and 14/mmm (No. 139, CaC2); cubic Fm-3m (No. 225, CaF2) and Pa-3 (No. 205, PtN2). The results indicate that Cmca in OsSi2 type structure is energetically the most stable phase among the considered structures. It is also stable mechanically. OsC2 in Pmmn phase has the largest bulk modulus 319 GPa and shear modulus 194 GPa. The elastic anisotropy is discussed. (C) 2009 Elsevier B.V. All rights reserved.

Affinity and Specificity of Levamlodipine-Human Serum Albumin Interactions: Insights into Its Carrier Function

The affinity and specificity of drugs with human serum albumin (HSA) are crucial factors influencing the bioactivity of drugs. To gain insight into the carrier function of HSA, the binding of levamlodipine with HSA has been investigated as a model system by a combined experimental and theoretical/computational approach. The fluorescence properties of HSA and the binding parameters of levamlodipine indicate that the binding is characterized by one binding site with static quenching mechanism, which is related to the energy transfer. As indicated by the thermodynamic analysis, hydrophobic interaction is the predominant force in levamiodipine-HSA complex, which is in agreement with the computational results. And the hydrogen bonds can be confirmed by computational approach between levamlodipine and HSA. Compared to predicted binding energies and binding energy spectra at seven sites on HSA, levamlodipine binding HSA at site I has a high affinity regime and the highest specificity characterized by the largest intrinsic specificity ratio (ISR). The binding characteristics at site I guarantee that drugs can be carried and released from HSA to carry out their specific bioactivity.

Electronic structure of interfaces between copper-hexadecafluoro-phthalocyanine and 2,5-bis(4-biphenylyl) bithiophene

The interfaces formed between copper-hexadecafluoro-phthalocyanine (F16CuPc) and 2,5-bis(4-biphenylyl) bithiophene (BP2T) were examined using photoemission and inverse photoemission spectroscopy. It is observed that in F16CuPc/BP2T the heterojunction is characterized by band bending in both materials, while in BP2T/F16CuPc the band bending is confined in BP2T only. The combination of the band bending and finite Debye lengths provides an explanation to the observed ambipolar behavior of the organic thin film transistors based on such heterojunctions.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Interfacial electronic structure of copper phthalocyanine and copper hexadecafluorophthalocyanine studied by photoemission

Electronic structures of the heterojunction between copper phthalocyanine (CuPc) and copper hexadecafluorophthalocyanine (F16CuPc) were studied with ultraviolet photoemission spectroscopy. Band bending and an interface dipole were observed at the interface due to the formation of an electron accumulation layer and a depletion layer in F16CuPc and CuPc, respectively. Such an energy level alignment leads to interesting ambipolar characteristics for application of the CuPc/F16CuPc junction in organic field-effect transistors.

Transition from crazing to shear deformation in ABS/PVC blends

ABS/PVC blends were prepared over a range of compositions by mixing PVC, SAN, and PB-g-SAN. All samples were designed to have a constant rubber level of 12 wt % and the ratio of total-SAN to PVC in the matrix of the blends varied from 70.5/17.5 to 18/80. Transmission electron microscope and scanning electron microscope have been used to study deformation mechanisms in the ABS/PVC blends. Several different types of microscopic deformation mechanisms, depending on the composition of blends, were observed for the ABS/PVC blends. When the blend is a SAN-rich system, the main deformation mechanisms were crazing of the matrix. When the blend is a PVC-rich system, crazing could no longer be detected, while shear yielding of the matrix and cavitation of the rubber particles were the main mechanisms of deformation. When the composition of blend is in the intermediate state, both crazing and shear yielding of matrix were observed. This suggests that there is a transition of deformation mechanism in ABS/PVC blends with the change in composition, which is from crazing to shear deformation.

Study on the energy transfer between UO22+ and Eu3+ in sol-gel derived titania matrix by luminescence spectroscopy

The TiO2 gel doped with UO22+ and Eu3+ has been prepared by a sol-gel method. The quenching of the UO22+ emission by Eu3+ and the energy transfer from the excited state of UO22+ to the ground state oh Eu3+ have been investigated. The energy transfer has been studied by the measurement of luminescence lifetime tau, calculations of energy transfer efficiency eta(ET) and energy transfer rate W-ET The experimental results indicated that the quenching is combined static and dynamic mechanism, but the static mechanism is dominant.

Seismic characteristics of a reef carbonate reservoir and implications for hydrocarbon exploration in deepwater of the Qiongdongnan Basin, northern South China Sea

Our analysis of approximately 40,000 km of multichannel 2-D seismic data, reef oil-field seismic data, and data from several boreholes led to the identification of two areas of reef carbonate reservoirs in deepwater areas (water depth >= 500 in) of the Qiongdongnan Basin (QDNB), northern South China Sea. High-resolution sequence stratigraphic analysis revealed that the transgressive and highstand system tracts of the mid-Miocene Meishan Formation in the Beijiao and Ledong-Lingshui Depressions developed reef carbonates. The seismic features of the reef carbonates in these two areas include chaotic bedding, intermittent internal reflections, chaotic or blank reflections, mounded reflections, and apparent amplitude anomalies, similar to the seismic characteristics of the LH11-1 reef reservoir in the Dongsha Uplift and Island Reef of the Salawati Basin, Indonesia, which house large oil fields. The impedance values of reefs in the Beijiao and Ledong-Lingshui Depressions are 8000-9000 g/cc x m/s. Impedance sections reveal that the impedance of the LH11-1 reef reservoir in the northern South China Sea is 800010000 g/cc x m/s, whereas that of pure limestone in BD23-1-1 is > 10000 g/cc x m/s. The mid-Miocene paleogeography of the Beijiao Depression was dominated by offshore and neritic environments, with only part of the southern Beijiao uplift emergent at that time. The input of terrigenous sediments was relatively minor in this area, meaning that terrigenous source areas were insignificant in terms of the Beijiao Depression: reef carbonates were probably widely distributed throughout the depression, as with the Ledong-Lingshui Depression. The combined geological and geophysical data indicate that shelf margin atolls were well developed in the Beijiao Depression, as in the Ledong-Lingshui Depression where small-scale patch or pinnacle reefs developed. These reef carbonates are promising reservoirs, representing important targets for deepwater hydrocarbon exploration. (C) 2008 Elsevier Ltd. All rights reserved.

地震P-S波时差耦合作用的斜坡崩滑效应研究

China locates between the circum-Pacific and the Mediterranean-Himalayan seismic belt. The seismic activities in our country are very frequent and so are the collapses and slides of slope triggered by earthquakes. Many collapses and slides of slope take place mainly in the west of China with many earthquakes and mountains, especially in Sichuan and Yunnan Provinces. When a strong earthquake happening, the damage especially in mountains area caused by geological hazards it triggered such as rock collapses, landslides and debris flows is heavier than that it caused directly. A conclusion which the number of lives lost caused by geological hazards triggered by a strong earthquake in mountains area often accounts for a half even more of the total one induced by the strong earthquake can be made by consulting the statistical loss of several representative earthquakes. As a result, geological hazards such as collapses and slides of slope triggered by strong earthquakes attract wide attention for their great costs. Based on field geological investigation, engineering geological exploration and material data analysis, chief conclusions have been drawn after systematic research on formation mechanism, key inducing factors, dynamic characteristics of geological hazards such as collapses and slides of slope triggered by strong earthquakes by means of engineering geomechanics comprehensive analysis, finite difference numerical simulation test, in-lab dynamic triaxial shear test of rock, discrete element numerical simulation. Based on research on a great number of collapses and landslides triggered by Wenchuan and Xiaonanhai Earthquake, two-set methods, i.e. the method for original topography recovering based on factors such as lithology and elevation comparing and the method for reconstructing collapsing and sliding process of slope based on characteristics of seism tectonic zone, structural fissure, diameter spatial distribution of slope debris mass, propagation direction and mechanical property of seismic wave, have been gotten. What is more, types, formation mechanism and dynamic characteristics of collapses and slides of slope induced by strong earthquakes are discussed comprehensively. Firstly, collapsed and slided accumulative mass is in a state of heavily even more broken. Secondly, dynamic process of slope collapsing and sliding consists of almost four stages, i.e. broken, thrown, crushed and river blocked. Thirdly, classified according to failure forms, there are usually four types which are made up of collapsing, land sliding, land sliding-debris flowing and vibrating liquefaction. Finally, as for key inducing factors in slope collapsing and sliding, they often include characteristics of seism tectonic belts, structure and construction of rock mass, terrain and physiognomy, weathering degree of rock mass and mechanical functions of seismic waves. Based on microscopic study on initial fracturing of slope caused by seismic effect, combined with two change trends which include ratio of vertical vs. horizontal peak ground acceleration corresponding to epicentral distance and enlarging effect of peak ground acceleration along slope, key inducing factor of initial slope fracturing in various area with different epicentral distance is obtained. In near-field area, i.e. epicentral distance being less than 30 km, tensile strength of rock mass is a key intrinsic factor inducing initial fracturing of slope undergoing seismic effect whereas shear strength of rock mass is the one when epicentral distance is more than 30 km. In the latter circumstance, research by means of finite difference numerical simulation test and in-lab dynamic triaxial shear test of rock shows that initial fracture begins always in the place of slope shoulder. The fact that fracture strain and shear strength which are proportional to buried depth of rock mass in the place of slope shoulder are less than other place and peak ground acceleration is enlarged in the place causes prior failure at slope shoulder. Key extrinsic factors inducing dynamic fracture of slope at different distances to epicenter have been obtained through discrete element numerical simulation on the total process of collapsing and sliding of slope triggered by Wenchuan Earthquake. Research shows that combined action of P and S seismic waves is the key factor inducing collapsing and sliding of slope at a distance less than 64 km to initial epicenter along earthquake-triggering structure. What is more, vertical tensile action of P seismic wave plays a leading role near epicenter, whereas vertical shear action of S seismic wave plays a leading role gradually with epicentral distance increasing in this range. On the other hand, single action of P seismic wave becomes the key factor inducing collapsing and sliding of slope at a distance between 64 km and 216 km to initial epicenter. Horizontal tensile action of P seismic wave becomes the key factor gradually from combined action between vertical and horizontal tensile action of P seismic wave with epicentral distance increasing in this distance range. In addition, initial failure triggered by strong earthquakes begins almost in the place of slope shoulder. However, initial failure beginning from toe of slope relates probably with gradient and rock occurrence. Finally, starting time of initial failure in slope increases usually with epicentral distance. It is perhaps that the starting time increasing is a result of attenuating of seismic wave from epicenter along earthquake-triggering structure. It is of great theoretical and practical significance for us to construct towns and infrastructure in fragile geological environment along seism tectonic belts and conduct risk management on earthquake-triggered geological hazards by referring to above conclusions.

水-岩土反应的力学与环境效应研究

The research on mechanical effects of water-rock and soil interaction on deformation and failure of rocks and soils involves three aspects of mechanics, physics and chemistry. It is the cross between geochemistry and rock mechanics and soil mechanics. To sum up, the mechanical effects of water-rock and soil interaction is related to many complex processes. Research in this respect has been being an important forward field and has broad prospects. In connection with the mechanism of the effects of the chemical action of water-rock on deformation and failure of rocks and soils, the research significance, the present state, the developments in this research domain are summarized. Author prospects the future of this research. The research of the subject should be possessed of important position in studying engineering geology and will lead directly to a new understand on geological hazard and control research. In order to investigation the macroscopic mechanics effects of chemical kinetics of water-rock interaction on the deformation and failure, calcic rock, red sandstone and grey granite reacting chemically with different aqueous solution at atmospheric temperature and atmospheric pressure are uniaxially compressed. The quantitative results concerning the changes of uniaxially compressive strength and elastic modulus under different conditions are obtained. It is found that the mechanical effects of water on rock is closely related to the chemical action of water-rock or the chemical damage in rock, and the intensity of chemical damage is direct ratio to the intensity of chemical action in water-rock system. It is also found that the hydrochemical action on rock is time-dependent through the test. The mechanism of permeation and hydrochemical action resulting in failure of loaded rock mass or propagation of fractures in rocks would be a key question in rock fracture mechanics. In this paper, the fracture mechanical effects of chemical action of water-rock and their time- and chemical environment-dependent behavior in grey granite, green granite, grey sandstone and red sandstone are analyzed by testing K_(IC) and COD of rock under different conditions. It is found that: ①the fracture mechanical effect of chemical action of water-rock is outstanding and time-dependent, and high differences exist in the influence of different aqueous solution, different rocks, different immersion ways and different velocity of cycle flow on the fracture mechanical effects in rock. ②the mechanical effects of water-rock interaction on propagation of fractures is consistent with the mechanical effects on the peak strength of rock. ③the intensity of the mechanical fracture effects increases as the intensity of chemical action of water-rock increases. ④iron and calcium ion bearing mineral or cement in rock are some key ion or chemical composition, and especially iron ion-bearing mineral resulting in chemical action of water-rock to be provided with both positive and negative mechanical effects on rock. Through the above two tests, we suggest that primary factors influencing chemical damage in rock consist of the chemical property of rock and aqueous solution, the structure or homogeneity of rocks, the flow velocity of aqueous solution passing through rock, and cause of formation or evolution of rock. The paper explores the mechanism on the mechanical effects of water-rock interaction on rock by using the theory of chemistry and rock fracture mechanics with chemical damage proposed by author, the modeling method and the energy point of view. In this paper, the concept of absorbed suction between soil grains caused by capillary response is given and expounded, and the relation and basic distinction among this absorbed suction, surface tension and capillary pressure of the soil are analyzed and established. The law of absorbed suction change and the primary factors affecting it are approached. We hold that the structure suction are changeable along with the change of the saturation state in unsaturated soils. In view of this, the concept of intrinsic structure suction and variable structure suction are given and expounded, and this paper points out: What we should study is variable structure suction when studying the effective stress. By IIIy κHH's theory of structure strength of soils, the computer method for variable structure suction is analyzed, the measure method for variable structure suction is discussed, and it reach the conclusions: ①Besides saturation state, variable structure suction is affected by grain composition and packing patter of grains. ②The internal relations are present between structure parameter N in computing structure suction and structure parameter D in computing absorbed suction. We think that some problems exit in available principle of effective stress and shear strength theory for unsaturated soil. Based on the variable structure suction and absorbed suction, the classification of saturation in soil and a principle of narrow sense effective stress are proposed for unsaturated soils. Based on generalized suction, the generalized effective stress formula and a principle of generalized effective stress are proposed for unsaturated soils. The experience parameter χ in Bishop's effective stress formula is defined, and the principal factors influencing effective stress or χ. The primary factor affecting the effective stress in unsaturated soils, and the principle classifying unsaturated soils and its mechanics methods analyzing unsaturated soils are discussed, and this paper points out: The theory on studying unsaturated soil mechanics should adopt the micromechanics method, then raise it to macromechanics and to applying. Researching the mechanical effects of chemical action of water-soil on soil is of great importance to geoenvironmental hazard control. The texture of soil and the fabric of soil mass are set forth. The tests on physical and mechanical property are performed to investigate the mechanism of the positive and negative mechanical effects of different chemical property of aqueous solution. The test results make clear that the plastic limit, liquid limit and plasticity index are changed, and there exists both positive and negative effects on specimens in this test. Based on analyzing the mechanism of the mechanical effects of water-soil interaction on soil, author thinks that hydrochemical actions being provided with mechanical effects on soil comprise three kinds of dissolution, sedimentation or crystallization. The significance of these tests lie in which it is recognized for us that we may improve, adjust and control the quality of soils, and may achieve the goal geological hazard control and prevention.The present and the significance of the research on environmental effects of water-rock and soil interaction. Various living example on geoenvironmental hazard in this field are enumerated. Following above thinking, we have approached such ideals that: ①changing the intensity and distribution of source and sink in groundwater flow system can be used to control the water-rock and soil interaction. ②the chemical action of water-rock and soil can be used to ameliorate the physical and mechanical property of rocks and soils. Lastly, the research thinking and the research methods on mechanical effects and environmental effects of water-rock and soil interaction are put forward and detailed.

Synthesis and characterization of gallium-based perovskite-type dense membrane with oxygen semipermeability

La0.15Sr0.85Ga0.3Fe0.7O3-delta (LSGFO) and La0.15Sr0.85Co0.3Fe0.7O3-delta (LSCFO) mixed oxygen-ion and electron conducting oxides were synthesized by using a combined EDTA and citrate complexing method, and the corresponding dense membranes were fabricated. The properties of the oxide powders and membranes were characterized with combined SEM, XRD, H-2-TPR, O-2-TPD techniques, mechanical strength and oxygen permeation measurement. The results showed that LSGFO had much higher thermochemical stability than LSCFO due to the higher valence stability of Ga3+. After the temperature-programmed reduction by 5% H-2 in Ar from 20 degreesC to 1020 degreesC, the basic perovskite structure of LSGFO was successfully preserved. LSGFO also favors the oxygen vacancy formation better than LSCFO. Oxygen permeation measurement demonstrated that LSGFO had higher oxygen permeation flux than LSCFO, but they had similar activation energy for oxygen transportation, with a value of 110 and 117 kJ . mol(-1), respectively The difference in oxygen permeation fluxes was correlated with the difference in oxygen vacancy concentrations for the two materials.

On The Uniqueness of Correspondence Under Orthographic and Perspective Projections

The task of shape recovery from a motion sequence requires the establishment of correspondence between image points. The two processes, the matching process and the shape recovery one, are traditionally viewed as independent. Yet, information obtained during the process of shape recovery can be used to guide the matching process. This paper discusses the mutual relationship between the two processes. The paper is divided into two parts. In the first part we review the constraints imposed on the correspondence by rigid transformations and extend them to objects that undergo general affine (non rigid) transformation (including stretch and shear), as well as to rigid objects with smooth surfaces. In all these cases corresponding points lie along epipolar lines, and these lines can be recovered from a small set of corresponding points. In the second part of the paper we discuss the potential use of epipolar lines in the matching process. We present an algorithm that recovers the correspondence from three contour images. The algorithm was implemented and used to construct object models for recognition. In addition we discuss how epipolar lines can be used to solve the aperture problem.

A Model for Deliberation, Action, and Introspection

This thesis investigates the problem of controlling or directing the reasoning and actions of a computer program. The basic approach explored is to view reasoning as a species of action, so that a program might apply its reasoning powers to the task of deciding what inferences to make as well as deciding what other actions to take. A design for the architecture of reasoning programs is proposed. This architecture involves self-consciousness, intentional actions, deliberate adaptations, and a form of decision-making based on dialectical argumentation. A program based on this architecture inspects itself, describes aspects of itself, and uses this self-reference and these self-descriptions in making decisions and taking actions. The program's mental life includes awareness of its own concepts, beliefs, desires, intentions, inferences, actions, and skills. All of these are represented by self-descriptions in a single sort of language, so that the program has access to all of these aspects of itself, and can reason about them in the same terms.

Switching Between Discrete and Continuous Process Models to Predict Molecular Genetic Activity

Two kinds of process models have been used in programs that reason about change: Discrete and continuous models. We describe the design and implementation of a qualitative simulator, PEPTIDE, which uses both kinds of process models to predict the behavior of molecular energetic systems. The program uses a discrete process model to simulate both situations involving abrupt changes in quantities and the actions of small numbers of molecules. It uses a continuous process model to predict gradual changes in quantities. A novel technique, called aggregation, allows the simulator to switch between theses models through the recognition and summary of cycles. The flexibility of PEPTIDE's aggregator allows the program to detect cycles within cycles and predict the behavior of complex situations.