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

Bioenergy from stillage anaerobic digestion to enhance the energy balance ratio of ethanol production

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

A simulation tool for transient stability analysis on vector computers

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.

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

Bio-energy conversion cost: a new index to evaluate the bioeconomic eficiency

This study evaluated a nonlinear programming excel workbook PPFR (http://www.fmva.unesp.br/ppfr) for determining the optimum nutrient density and maximize margins. Two experiments were conducted with 240 one-day-old female chicks and 240 one-day-old male chicks distributed in 48 pens (10 chicks per pen, 4 replicates) in a completely randomized design. The treatments include the average price history (2009s and 2010s) for broiler increased and decreased by 25% or 50% (5 treatments to nonlinear feed formulation) and 1 linear feed formulation. Body gain, feed intake, feed conversion were measured at 21, 42 and 56 d of age. Chicks had ad libitum access to feed and water in floor pens with wood shavings as litter. The bio-economic Energy Conversion [BEC= (Total energy intake*Feed weighted cost per kg)/ (Weight gain*kg live chicken cost)] was more sensitive for measuring the bio-economic performance for broilers, and especially with better magnitude. This allowed a better assessment of profitability, the rate of growth and not just energy consumption, the production of broilers, by incorporating energy consumption, allowing for more sensitivity to the new index (BEC). The BEC was demonstrated that the principle of nonlinear formulation minimizes losses significantly (P<0.05), especially under unfavorable conditions the price of chicken in the market. Thus, when considering that a diet of energy supply shows up as the most expensive item of a formulation, it should compose necessarily the formula proposed for a bio-economic index. Thus, there is need to evaluate more accurately, not only the ingredients of a ration, but the impact of nutrients on the stability of a solution, mainly due to the energy requirement. This strategy promotes better accuracy for decision making under conditions of uncertainty, to find alternative post-formulation. From the above, both weight gain and feed conversion, as traditional performance indicators, cannot finalize or predict a performance evaluation of an economic system creating increasingly intense and competitive. Thus, the energy concentration of the diet becomes more important definition to feed formulator, by directly impact profit activity by interactions with the density of nutrients. This allowed a better evaluation of profitability, the rate of energy performance for broilers, by incorporating the energy consumption formula, allowing more sensitivity to the new index (BEC). These data show that nonlinear feed formulation is a toll to offer new opportunities for poultry production to improved profitability.

First-principles simulation of elastic constants and electronic properties of GaN

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].

Efficiency in Brazil's industrial sectors in terms of energy and sustainable development

This article evaluates the efficiency of Brazil's industrial sectors from 1996 to 2009, taking into account energy consumption and respective contributions to the country's economic and social aspects. This analysis used a mathematical programming method called Data Envelopment Analysis (DEA), which enabled, from the SBM model and the window analysis, to evaluate the ability of industries to reduce energy consumption and fossil-fuel CO2 emissions (inputs), as well as to increase the Gross Domestic Product (GDP) by sectors, the persons employed and personnel expenses (outputs). The results of this study indicated that the Textile sector is the most efficient industrial sector in Brazil, according to the variables used, followed by these sectors: Foods and Beverages, Chemical, Mining, Paper and Pulp, Nonmetallic and Metallurgical.

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)