200 resultados para Molecules - Models - Computer simulation


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This paper presents a methodology for modeling high intensity discharge lamps based on artificial neural networks. The methodology provides a model which is able to represent the device operating in the frequency of distribution systems, facing events related to power quality. With the aid of a data acquisition system to monitor the laboratory experiment, and using $$\text{ MATLAB }^{\textregistered }$$ software, data was obtained for the training of two neural networks. These neural networks, working together, were able to represent with high fidelity the behavior of a discharge lamp. The excellent performance obtained by these models allowed the simulation of a group of lamps in a distribution system with shorter simulation time when compared to mathematical models. This fact justified the application of this family of loads in electric power systems. The representation of the device facing power quality disturbances also proved to be a useful tool for more complex studies in distribution systems. © 2013 Brazilian Society for Automatics - SBA.

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The aim of this study was to evaluate stress distribution of the peri-implant bone by simulating the biomechanical influence of implants with different diameters of regular or platform switched connections by means of 3-dimensional finite element analysis. Five mathematical models of an implant-supported central incisor were created by varying the diameter (5.5 and 4.5 mm, internal hexagon) and abutment platform (regular and platform switched). For the cortical bone, the highest stress values (rmax and rvm) were observed in situation R1, followed by situations S1, R2, S3, and S2. For the trabecular bone, the highest stress values (rmax) were observed in situation S3, followed by situations R1, S1, R2, and S2. The influence of platform switching was more evident for cortical bone than for trabecular bone and was mainly seen in large platform diameter reduction.

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Multifunctional enzyme engineering can improve enzyme cocktails for emerging biofuel technology. Molecular dynamics through structure-based models (SB) is an effective tool for assessing the tridimensional arrangement of chimeric enzymes as well as for inferring the functional practicability before experimental validation. This study describes the computational design of a bifunctional xylanase-lichenase chimera (XylLich) using the xynA and bglS genes from Bacillus subtilis. In silico analysis of the average solvent accessible surface area (SAS) and the root mean square fluctuation (RMSF) predicted a fully functional chimera, with minor fluctuations and variations along the polypeptide chains. Afterwards, the chimeric enzyme was built by fusing the xynA and bglS genes. XylLich was evaluated through small-angle X-ray scattering (SAXS) experiments, resulting in scattering curves with a very accurate fit to the theoretical protein model. The chimera preserved the biochemical characteristics of the parental enzymes, with the exception of a slight variation in the temperature of operation and the catalytic efficiency (k cat/Km). The absence of substantial shifts in the catalytic mode of operation was also verified. Furthermore, the production of chimeric enzymes could be more profitable than producing a single enzyme separately, based on comparing the recombinant protein production yield and the hydrolytic activity achieved for XylLich with that of the parental enzymes. © 2013 Elsevier B.V. All rights reserved.

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

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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.

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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.

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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.

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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.

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This paper deals with transient stability analysis based on time domain simulation on vector processing. This approach requires the solution of a set of differential equations in conjunction of another set of algebraic equations. The solution of the algebraic equations has presented a scalar as sequential set of tasks, and the solution of these equations, on vector computers, has required much more investigations to speedup the simulations. Therefore, the main objective of this paper has been to present methods to solve the algebraic equations using vector processing. The results, using a GRAY computer, have shown that on-line transient stability assessment is feasible.

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The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)