878 resultados para 3D interfaces


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Universidade Estadual de Campinas . Faculdade de Educação Física

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Universidade Estadual de Campinas . Faculdade de Educação Física

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Universidade Estadual de Campinas . Faculdade de Educação Física

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Universidade Estadual de Campinas . Faculdade de Educação Física

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An important approach to cancer therapy is the design of small molecule modulators that interfere with microtubule dynamics through their specific binding to the ²-subunit of tubulin. In the present work, comparative molecular field analysis (CoMFA) studies were conducted on a series of discodermolide analogs with antimitotic properties. Significant correlation coefficients were obtained (CoMFA(i), q² =0.68, r²=0.94; CoMFA(ii), q² = 0.63, r²= 0.91), indicating the good internal and external consistency of the models generated using two independent structural alignment strategies. The models were externally validated employing a test set, and the predicted values were in good agreement with the experimental results. The final QSAR models and the 3D contour maps provided important insights into the chemical and structural basis involved in the molecular recognition process of this family of discodermolide analogs, and should be useful for the design of new specific ²-tubulin modulators with potent anticancer activity.

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The aim of this study was to evaluate the stress distribution in the cervical region of a sound upper central incisor in two clinical situations, standard and maximum masticatory forces, by means of a 3D model with the highest possible level of fidelity to the anatomic dimensions. Two models with 331,887 linear tetrahedral elements that represent a sound upper central incisor with periodontal ligament, cortical and trabecular bones were loaded at 45º in relation to the tooth's long axis. All structures were considered to be homogeneous and isotropic, with the exception of the enamel (anisotropic). A standard masticatory force (100 N) was simulated on one of the models, while on the other one a maximum masticatory force was simulated (235.9 N). The software used were: PATRAN for pre- and post-processing and Nastran for processing. In the cementoenamel junction area, tensile forces reached 14.7 MPa in the 100 N model, and 40.2 MPa in the 235.9 N model, exceeding the enamel's tensile strength (16.7 MPa). The fact that the stress concentration in the amelodentinal junction exceeded the enamel's tensile strength under simulated conditions of maximum masticatory force suggests the possibility of the occurrence of non-carious cervical lesions such as abfractions.

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Aims. This work investigates the properties (metallicity and kinematics) and interfaces of the Galactic thick disc as a function of height above the Galactic plane. The main aim is to study the thick disc in a place where it is the main component of the sample. Methods. We take advantage of former astrometric work in two fields of several square degrees in which accurate proper motions were measured down to V-magnitudes of 18.5 in two directions, one near the north galactic pole and the other at a galactic latitude of 46 degrees and galactic longitude near 0 degrees. Spectroscopic observations have been acquired in these two fields for a total of about 400 stars down to magnitude 18.0, at spectral resolutions of 3.5 to 6.25 angstrom. The spectra have been analysed with the code ETOILE, comparing the target stellar spectra with a grid of 1400 reference stellar spectra. This comparison allowed us to derive the parameters effective temperature, gravity, [Fe/H] and absolute magnitude for each target star. Results. The Metallicity Distribution Function (MDF) of the thin-thick-disc-halo system is derived for several height intervals between 0 and 5 kpc above the Galactic plane. The MDFs show a decrease of the ratio of the thin to thick disc stars between the first and second kilo-parsec. This is consistent with the classical modelling of the vertical density profile of the disc with 2 populations with different scale heights. A vertical metallicity gradient, partial derivative[Fe/H]/partial derivative z = -0.068 +/- 0.009 dex kpc(-1), is observed in the thick disc. It is discussed in terms of scenarios of formation of the thick disc.

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We analyze the breaking of Lorentz invariance in a 3D model of fermion fields self-coupled through four-fermion interactions. The low-energy limit of the theory contains various submodels which are similar to those used in the study of graphene or in the description of irrational charge fractionalization.

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The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their chemical and physical properties as a function of diameter, shape, surface termination, as well as to understand the mechanism of bulk formation. Due to the wide use of metal systems in our modern life, the accurate determination of the properties of 3d, 4d, and 5d metal clusters poses a huge problem for nanoscience. In this work, we report a density functional theory study of the atomic structure, binding energies, effective coordination numbers, average bond lengths, and magnetic properties of the 3d, 4d, and 5d metal (30 elements) clusters containing 13 atoms, M(13). First, a set of lowest-energy local minimum structures (as supported by vibrational analysis) were obtained by combining high-temperature first- principles molecular-dynamics simulation, structure crossover, and the selection of five well-known M(13) structures. Several new lower energy configurations were identified, e. g., Pd(13), W(13), Pt(13), etc., and previous known structures were confirmed by our calculations. Furthermore, the following trends were identified: (i) compact icosahedral-like forms at the beginning of each metal series, more opened structures such as hexagonal bilayerlike and double simple-cubic layers at the middle of each metal series, and structures with an increasing effective coordination number occur for large d states occupation. (ii) For Au(13), we found that spin-orbit coupling favors the three-dimensional (3D) structures, i.e., a 3D structure is about 0.10 eV lower in energy than the lowest energy known two-dimensional configuration. (iii) The magnetic exchange interactions play an important role for particular systems such as Fe, Cr, and Mn. (iv) The analysis of the binding energy and average bond lengths show a paraboliclike shape as a function of the occupation of the d states and hence, most of the properties can be explained by the chemistry picture of occupation of the bonding and antibonding states.

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We study the competition interface between two growing clusters in a growth model associated to last-passage percolation. When the initial unoccupied set is approximately a cone, we show that this interface has an asymptotic direction with probability 1. The behavior of this direction depends on the angle theta of the cone: for theta >= 180 degrees, the direction is deterministic, while for theta < 180 degrees, it is random, and its distribution can be given explicitly in certain cases. We also obtain partial results on the fluctuations of the interface around its asymptotic direction. The evolution of the competition interface in the growth model can be mapped onto the path of a second-class particle in the totally asymmetric simple exclusion process; from the existence of the limiting direction for the interface, we obtain a new and rather natural proof of the strong law of large numbers (with perhaps a random limit) for the position of the second-class particle at large times.

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Potassium oxalate desensitizers were previously shown to effectively reduce the immediate permeability of resin-bonded dentin. The current study evaluated whether the effect of the combined application of oxalate with etch-and-rinse adhesives interferes with the durability of resin-dentin bonds when using etch-and-rinse adhesives. The bond strength of resin-bonded dentin specimens composed of two-step or three-step etch-and-rinse adhesives (Single Bond, One-Step and Scotchbond Multi-Purpose, respectively) was tested immediately (24 hours) and after 12 months of water storage. The adhesives were used either according to the manufacturers` instructions (control groups) or after treating acid-etched dentin with a potassium oxalate gel (BisBlock, BISCO, Inc). The treatment of dentin with potassium oxalate was shown to negatively affect the baseline bond strength of resin-bonded dentin specimens, regardless of the adhesive used (p<0.05). After storage, the bond strength of the resin-bonded interfaces was significantly reduced for all the tested groups (p<0.001). Nevertheless, the rate of decreasing bond strength was significantly lower for oxalate-treated specimens than for the controls (p<0.05).

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The most ordinary finite element formulations for 3D frame analysis do not consider the warping of cross-sections as part of their kinematics. So the stiffness, regarding torsion, should be directly introduced by the user into the computational software and the bar is treated as it is working under no warping hypothesis. This approach does not give good results for general structural elements applied in engineering. Both displacement and stress calculation reveal sensible deficiencies for both linear and non-linear applications. For linear analysis, displacements can be corrected by assuming a stiffness that results in acceptable global displacements of the analyzed structure. However, the stress calculation will be far from reality. For nonlinear analysis the deficiencies are even worse. In the past forty years, some special structural matrix analysis and finite element formulations have been proposed in literature to include warping and the bending-torsion effects for 3D general frame analysis considering both linear and non-linear situations. In this work, using a kinematics improvement technique, the degree of freedom ""warping intensity"" is introduced following a new approach for 3D frame elements. This degree of freedom is associated with the warping basic mode, a geometric characteristic of the cross-section, It does not have a direct relation with the rate of twist rotation along the longitudinal axis, as in existent formulations. Moreover, a linear strain variation mode is provided for the geometric non-linear approach, for which complete 3D constitutive relation (Saint-Venant Kirchhoff) is adopted. The proposed technique allows the consideration of inhomogeneous cross-sections with any geometry. Various examples are shown to demonstrate the accuracy and applicability of the proposed formulation. (C) 2009 Elsevier Inc. All rights reserved.

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This study presents a solid-like finite element formulation to solve geometric non-linear three-dimensional inhomogeneous frames. To achieve the desired representation, unconstrained vectors are used instead of the classic rigid director triad; as a consequence, the resulting formulation does not use finite rotation schemes. High order curved elements with any cross section are developed using a full three-dimensional constitutive elastic relation. Warping and variable thickness strain modes are introduced to avoid locking. The warping mode is solved numerically in FEM pre-processing computational code, which is coupled to the main program. The extra calculations are relatively small when the number of finite elements. with the same cross section, increases. The warping mode is based on a 2D free torsion (Saint-Venant) problem that considers inhomogeneous material. A scheme that automatically generates shape functions and its derivatives allow the use of any degree of approximation for the developed frame element. General examples are solved to check the objectivity, path independence, locking free behavior, generality and accuracy of the proposed formulation. (C) 2009 Elsevier B.V. All rights reserved.

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This paper analyzes the behavior of the base of a precast column in the socket foundation with smooth interfaces. This research is motivated by the lack of information and guidelines on the behavior of column bases in the embedded region. An experimental program with two full-scale specimens was carried-out. These two specimens had smooth interfaces at the internal faces of the socket, different embedded lengths and were subjected to loads with large eccentricities. The experimental results showed that the failure of the specimens occurred by the yielding of the longitudinal reinforcement out of the embedded region, while the transverse reinforcement was not very stressed. Some recommendations on the anchorage of the longitudinal reinforcement and a strut-and-tie model for the behavior of column bases in the embedded region are proposed.

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There is no normalized test to assess the shear strength of vertical interfaces of interconnected masonry walls. The approach used to evaluate this strength is normally indirect and often unreliable. The aim of this study is to propose a new test specimen to eliminate this deficiency. The main features of the proposed specimen are failure caused by shear stress on the vertical interface and a small number of units (blocks). The paper presents a numerical analysis based on the finite element method, with the purpose of showing the theoretical performance of the designed specimen, in terms of its geometry, boundary conditions, and loading scheme, and describes an experimental program using the specimen built with full- and third-scale clay blocks. The main conclusions are that the proposed specimen is easy to build and is appropriate to evaluate the sheaf strength of vertical interfaces of masonry walls.