A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate (β-ZnMoO4) microcrystals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectroscopies. Their optical properties were investigated by ultraviolet-visible (UV-Vis) absorption spectroscopy and PL measurements. First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level have been carried out. XRD patterns, Rietveld refinement, FT-Raman and FT-IR spectra showed that these crystals have a wolframite-type monoclinic structure. The Raman and IR frequencies experimental results are in reasonable agreement with theoretically calculated results. UV-Vis absorption measurements shows an optical band gap value of 3.17 eV, while the calculated band structure has a value of 3.22 eV. The density of states indicate that the main orbitals involved in the electronic structure of β-ZnMoO4 crystals are (O 2p-valence band and Mo 4d-conduction band). Finally, PL properties of β-ZnMoO4 crystals are explained by means of distortions effects in octahedral [ZnO6] and [MoO6] clusters and inhomogeneous electronic distribution into the lattice with the electron density map. © 2013 Elsevier Ltd. All rights reserved.

Three-dimensional transient complex free surface flows: Numerical simulation of XPP fluid

In this paper we present a finite difference MAC-type approach for solving three-dimensional viscoelastic incompressible free surface flows governed by the eXtended Pom-Pom (XPP) model, considering a wide range of parameters. The numerical formulation presented in this work is an extension to three-dimensions of our implicit technique [Journal of Non-Newtonian Fluid Mechanics 166 (2011) 165-179] for solving two-dimensional viscoelastic free surface flows. To enhance the stability of the numerical method, we employ a combination of the projection method with an implicit technique for treating the pressure on the free surfaces. The differential constitutive equation of the fluid is solved using a second-order Runge-Kutta scheme. The numerical technique is validated by performing a mesh refinement study on a pipe flow, and the numerical results presented include the simulation of two complex viscoelastic free surface flows: extrudate-swell problem and jet buckling phenomenon. © 2013 Elsevier B.V.

A model for computing vibration induced stresses of electronic components in a general flexible mounting

This paper develops a novel full analytic model for vibration analysis of solid-state electronic components. The model is just as accurate as finite element models and numerically light enough to permit for quick design trade-offs and statistical analysis. The paper shows the development of the model, comparison to finite elements and an application to a common engineering problem. A gull-wing flat pack component was selected as the benchmark test case, although the presented methodology is applicable to a wide range of component packages. Results showed very good agreement between the presented method and finite elements and demonstrated the usefulness of the method in how to use standard test data for a general application. © 2013 Elsevier Ltd.

Simulation of soybean growth and yield under northeastern Amazon climatic conditions

O objetivo deste trabalho foi parametrizar, calibrar e validar uma nova versão do modelo de crescimento e de produtividade da soja desenvolvido por Sinclair, em condições naturais de campo no nordeste da Amazônia. Os dados meteorológicos e os valores de crescimento e de área foliar da soja foram obtidos em um experimento agrometeorológico realizado em Paragominas, PA, de 2006 a 2009. As condições climáticas durante o experimento foram muito distintas, com uma ligeira redução na precipitação em 2007, em virtude do fenômeno El Niño. Houve redução no índice de área foliar (IAF) e na produção de biomassa neste ano, a qual foi reproduzida pelo modelo. A simulação do IAF apresentou raiz do erro quadrado médio (REQM) de 0,55 a 0,82 m2 m‑2, de 2006 a 2009. A simulação da produtividade da soja para os dados independentes apresentou um REQM de 198 kg ha‑1, ou seja, uma superestimativa de 3%. O modelo encontra-se calibrado e validado para as condições climáticas da Amazônia e pode contribuir positivamente para a melhoria das simulações dos impactos da mudança de uso da terra na região amazônica. A versão modificada do modelo de Sinclair simula adequadamente a formação de área foliar, a biomassa total e a produtividade da soja, nas condições climáticas do nordeste da Amazônia.

Investigação das características I x V e C x V de NCPS puro, com nitrogênio substitucional carregado (-1 e +1) e com grupos doador (NO2)-aceitador (NH2) através de métodos derivados de hartree-fock

Neste trabalho, fizemos uma investigação sobre o estudo teórico das características I x V e C x V de Nanotubo Carbono de Parede Simples (NCPS) puro, com Nitrogênio substitucional carregado com cargas -1 (caracterizando um indicativo de dopagem tipo n) e +1 (caracterizando um indicativo de dopagem tipo p) e na presença de grupos doador (NO₂)-aceitador (NH₂), através da simulação computacional do estado fundamental de NCPS, bem como de sua estrutura eletrônica e propriedades ópticas, utilizando parametrizações semi-empíricas AM1 (Austin Mudel 1) e ZINDO/S-ClS (Zerner´s lntermediate Neglect of Differential Orbital/Spectroscopic - Cunfiguration lnteraction Single) derivadas da Teoria de Hartree-Fock baseada em técnicas de química quântica. Por meio deste modelo teórico analisamos as propriedades ópticas e eletrônicas, de maior interesse para esses materiais, a fim de se entender a melhor forma de interação desses materiais na fabricação de dispositivos eletrônicos, tais como TECs (Transistores de Efeito de Campo) ou em aplicações em optoeletrônica tais como DEL (Dispositivo Emissor de Luz). Observamos que NCPS com Nitrogênio substitucional apresentam defeitos conformacionais do tipo polarônico. Fizemos as curvas dos espectros UV-visível de Absorção para NCPS armchair e zigzag puro, com Nitrogênio substitucional carregado com cargas (-1 e +1) e na presença de grupos doador (NO₂)-aceitador (NH₂), quando perturbados por intensidades diferentes de campo elétrico. Verificamos que em NCPS zigzag ao aumentarmos a intensidade do campo elétrico, suas curvas sofrem grandes perturbações. Obtivemos as curvas p x E, I x V e C x V para esses NCPS, concluímos que NCPS armchair possui comportamento resistor, pois suas curvas são lineares e zigzag possui comportamento semelhante ao dos dispositivos eletrônicos importantes para o avanço tecnológico. Assim, nossos resultados estão de bom acordo com os resultados experimentais e teóricos de NCPS puro e com Nitrogênio encontrados na literatura.

Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities

The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D^∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV.

Experimental and Theoretical Investigations of Electronic Structure and Photoluminescence Properties of beta-Ag2MoO4 Microcrystals

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Modeling of piezoelectric energy harvesting considering the dependence of the rectifier circuit

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A NS-2 simulation model for DNP3 protocol over IEEE 802.15.4 wireless protocol toward low cost simulation of Smart Grid applications

Faced with an imminent restructuring of the electric power system, over the past few years many countries have invested in a new paradigm known as Smart Grid. This paradigm targets optimization and automation of electric power network, using advanced information and communication technologies. Among the main communication protocols for Smart Grids we have the DNP3 protocol, which provides secure data transmission with moderate rates. The IEEE 802.15.4 is another communication protocol also widely used in Smart Grid, especially in the so-called Home Area Network (HAN). Thus, many applications of Smart Grid depends on the interaction of these two protocols. This paper proposes modeling, in the traditional network simulator NS-2, the integration of DNP3 protocol and the IEEE 802.15.4 wireless standard for low cost simulations of Smart Grid applications.

SIMULATION OF USE AND MANAGEMENT EFFECTS ON THE SOIL ORGANIC MATTER POOLS OF THE ATLANTIC FOREST BIOME, BRAZIL

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Monte Carlo simulation of water-tetrahydrofuran mixtures

Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995.

A self-learning simulated annealing algorithm for global optimizations of electromagnetic devices

A self-learning simulated annealing algorithm is developed by combining the characteristics of simulated annealing and domain elimination methods. The algorithm is validated by using a standard mathematical function and by optimizing the end region of a practical power transformer. The numerical results show that the CPU time required by the proposed method is about one third of that using conventional simulated annealing algorithm.

Computer simulation of configurational properties of partially ionized polyelectrolytes

Monte Carlo simulation methods were used in order to study the conformational properties of partially ionized polyelectrolyte chains with Debye-Hückel screening in 1:1 electrolyte solution at room temperature. Configurational properties such as the distributions of probability for the square end to end distances, for the square radii of gyration and for the angles between polyion bonds were investigated as a function of the chain ionization and the salt concentration. © 1993.

Development of CAN-based distributed control system for variable rate technology in agricultural machinery

The number of electronic devices connected to agricultural machinery is increasing to support new agricultural practices tasks related to the Precision Agriculture such as spatial variability mapping and Variable Rate Technology (VRT). The Distributed Control System (DCS) is a suitable solution for decentralization of the data acquisition system and the Controller Area Network (CAN) is the major trend among the embedded communications protocols for agricultural machinery and vehicles. The application of soil correctives is a typical problem in Brazil. The efficiency of this correction process is highly dependent of the inputs way at soil and the occurrence of errors affects directly the agricultural yield. To handle this problem, this paper presents the development of a CAN-based distributed control system for a VRT system of soil corrective in agricultural machinery. The VRT system is composed by a tractor-implement that applies a desired rate of inputs according to the georeferenced prescription map of the farm field to support PA (Precision Agriculture). The performance evaluation of the CAN-based VRT system was done by experimental tests and analyzing the CAN messages transmitted in the operation of the entire system. The results of the control error according to the necessity of agricultural application allow conclude that the developed VRT system is suitable for the agricultural productions reaching an acceptable response time and application error. The CAN-Based DCS solution applied in the VRT system reduced the complexity of the control system, easing the installation and maintenance. The use of VRT system allowed applying only the required inputs, increasing the efficiency operation and minimizing the environmental impact.