Aplicação de métodos computacionais no estudo das fases intermetálicas ordenadas pt-sn

Fuel cells are a very promising solution to the problems of power generation and emission of pollutant to the environment, excellent to be used in stationary application and mobile application too. The high cost of production of these devices, mainly due to the use of noble metals as anode, is a major obstacle to massive production and deployment of this technology, however the use of intermetallic phases of platinum combined with other metals less noble has been evaluated as electrodes in order to minimize production costs and still being able to significantly improve the catalytic performance of the anode. The study of intermetallic phases, exclusively done by experimental techniques is not complete and demand that other methods need to be applied to a deeper understanding of the behavior geometric properties and the electronic structure of the material, to this end the use of computer simulation methods, which have proved appropriate for a broader understanding of the geometric and electronic properties of the materials involved, so far not so well understood.. The use of computational methods provides answers to explain the behavior of the materials and allows assessing whether the intermetallic may be a good electrode. In this research project was used the Quantum-ESPRESSO package, based on the DFT theory, which provides the self-consistent field calculations with great precision, calculations of the periodic systems interatomic force, and other post-processing calculations that points to a knowledge of the geometric and electronic properties of materials, which may be related to other properties of them, even the electrocatalytic. The electronic structure is determined from the optimized geometric structure of materials by analyzing the density of states (DOS) projected onto atomic orbital, which determines the influence of the electrocatalytic properties of the material... (Complete abstract click electronic access below)

Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology

Effect of partially demineralized dentin beneath the hybrid layer on dentin-adhesive interface micromechanics

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A radial basis function network (RBFN) for function approximation

A radial basis function network (RBFN) circuit for function approximation is presented. Simulation and experimental results show that the network has good approximation capabilities. The RBFN was a squared hyperbolic secant with three adjustable parameters amplitude, width and center. To test the network a sinusoidal and sine function,vas approximated.

Visualisation and reconstruction in dentistry

Visualisation in the field of dentistry has nor, thus far, reached the same development as other medical fields. Potential applications of visualisation techniques in this area, however, are many, ranging from educational displays to training for delicate procedures. This paper reports on the investigation of techniques for handling three-dimensional models of teeth, aiming at investigation of dental structures. An algorithm was implemented for this purpose, which reconstructs three-dimensional teeth models from two-dimensional contour slices. Results employing various data sets are presented, including the output of VRML models for exploration.

The application of neural networks to the analysis of dissolved gases in insulating oil used in transformers

The state of insulating oils used in transformers is determined through the accomplishment of physical-chemical tests, which determine the state of the oil, as well as the chromatography test, which determines possible faults in the equipment. This article concentrate on determining, from a new methodology, a relationship among the variation of the indices obtained from the physical-chemical tests with those indices supplied by the chromatography tests.The determination of the relationship among the tests is accomplished through the application of neural networks. From the data obtained by physical-chemical tests, the network is capable to determine the relationship among the concentration of the main gases present in a certain sample, which were detected by the chromatography tests.More specifically, the proposed approach uses neural networks of perceptron type constituted of multiple layers. After the process of network training, it is possible to determine the existent relationship between the physical-chemical tests and the amount of gases present in the insulating oil.

Influence of double excitation AC/DC in the reactive power demand of 3-phase transformers

In this work it is discussed the performance of the reactive power demand in three-leg transformer core and three-phase transformer bank, under different conditions of AC/DC double excitation. In order to analyse the influence of double excitation in reactive power theoretically a mathematical model was developed considering the mutual coupling between phases and the magnetic nonlinearity. The validity of the proposed model is verified by means of the experimental and simulated results.

Flashover phenomenon: an analysis with influence of the thickness of the layer pollution of the high voltage polluted insulators

Results of the analysis of dynamic behavior of flashover phenomenon on the high voltage-polluted insulators are presented. These results were taken from a mathematical and an experimental model that introduce the variable thickness influence of the layer pollution deposited on the high-voltage insulator surface. Analysis of the flashover was done by way of introducing a variation in the thickness of the channel of Obenaus' model, simulating a layer pollution of variable thickness. The objective was to obtain a better reproduction of the real layer pollution deposited on the insulator that works in the polluted regions. Two types of thickness variations were used: a sudden variation, using a step; and a soft variation, using a ramp; that were put along the way of the discharge. Comparison between the mathematical and experimental models showed that introduction of a ramp makes Obenaus' model more efficient in analyzing behavior of flashover phenomenon.

Future e(+)e(-) colliders' sensitivity to Hb(b)over-bar coupling and CP violation

A complete analysis of the sensitivity to new Hbb̄ couplings from the process e+e- → bb̄vv̄ at the next generation of linear colliders was performed. These new couplings were predicted by many extensions of the Standard Model. The results are comparable to the study performed previously where a global fit analysis for L=500 fb-1 and √s=500 GeV resulted in a relative accuracy of 2.2% in the gHbb Yukawa coupling.

Métodos Semi-Empíricos: princípios básicos e aplicações

Pós-graduação em Física - IGCE

Estudo de materiais supercondutores em forma de SQUID com uma constrição usando métodos de paralelização computacional

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Estudo das interações de complexos de inclusão flavonoide/ciclodextrina com modelos de membrana biológica por simulações de dinâmica molecular

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Avaliação do Sistema Simplified Drum-Buffer-Rope em ambientes de produção para estoque

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

The Role of a Wildlife Reservoir in the Epidemiology of Bovine Tuberculosis

The objective of this project was to study the epidemiology of bovine tuberculosis in the presence of a wildlife reservoir species. Cross-sectional and longitudinal studies of possum populations with endemic bovine tuberculosis infection were analyzed. The results were used to develop a computer simulation model of the dynamics of bovine tuberculosis infection in possum populations. A case-control study of breakdowns to tuberculosis infection in cattle herds in the Central North Island of New Zealand was conducted to identify risk factors other than exposure to tuberculosis in local possum populations.

AcMus: an Open, Integrated Platform for Room Acoustics Research

This article describes the design, implementation, and experiences with AcMus, an open and integrated software platform for room acoustics research, which comprises tools for measurement, analysis, and simulation of rooms for music listening and production. Through use of affordable hardware, such as laptops, consumer audio interfaces and microphones, the software allows evaluation of relevant acoustical parameters with stable and consistent results, thus providing valuable information in the diagnosis of acoustical problems, as well as the possibility of simulating modifications in the room through analytical models. The system is open-source and based on a flexible and extensible Java plug-in framework, allowing for cross-platform portability, accessibility and experimentation, thus fostering collaboration of users, developers and researchers in the field of room acoustics.