Combined use of modeling techniques for the development of the conceptual model in simulation projects

The objective of this paper is to utilize the SIPOC, flowchart and IDEF0 modeling techniques combined to elaborate the conceptual model of a simulation project. It is intended to identify the contribution of these techniques in the elaboration of the computational model. To illustrate such application, a practical case of a high-end technology enterprise is presented. The paper concludes that the proposed approach eases the elaboration of the computational model. © 2008 IEEE.

The use of molecular spectra simulation for diagnostics of reactive flows

The C 2 * radical is used as a system probe tool to the reactive flow diagnostic, and it was chosen due to its large occurrence in plasma and combustion in aeronautics and aerospace applications. The rotational temperatures of C 2 * species were determined by the comparison between experimental and theoretical data. The simulation code was developed by the authors, using C++ language and the object oriented paradigm, and it includes a set of new tools that increase the efficacy of the C 2 * probe to determine the rotational temperature of the system. A brute force approach for the determination of spectral parameters was adopted in this version of the computer code. The statistical parameter c 2 was used as an objective criterion to determine the better match of experimental and synthesized spectra. The results showed that the program works even with low-quality experimental data, typically collected from in situ airborne compact apparatus. The technique was applied to flames of a Bunsen burner, and the rotational temperature of ca. 2100 K was calculated.

Simulation environment of distance protection with ATP and foreign models

This paper presents an interactive simulation environment for distance protection, developed with ATP and foreign models based on ANSI C. Files in COMTRADE format are possible to generate after ATP simulation. These files can be used to calibrate real relays. Also, the performance of relay algorithms with real oscillography events is possible to assess by using the ATP option for POSTPROCESS PLOT FILE (PPF). The main purpose of the work is to develop a tool to allow the analysis of diverse fault cases and to perform coordination studies, as well as, to allow the analysis of the relay's performance in the face of a real event. © 2011 IEEE.

Application of a bounded upwinding scheme to complex fluid dynamics problems

This paper is concerned with an overview of upwinding schemes, and further nonlinear applications of a recently introduced high resolution upwind differencing scheme, namely the ADBQUICKEST [V.G. Ferreira, F.A. Kurokawa, R.A.B. Queiroz, M.K. Kaibara, C.M. Oishi, J.A.Cuminato, A.F. Castelo, M.F. Tomé, S. McKee, assessment of a high-order finite difference upwind scheme for the simulation of convection-diffusion problems, International Journal for Numerical Methods in Fluids 60 (2009) 1-26]. The ADBQUICKEST scheme is a new TVD version of the QUICKEST [B.P. Leonard, A stable and accurate convective modeling procedure based on quadratic upstream interpolation, Computer Methods in Applied Mechanics and Engineering 19 (1979) 59-98] for solving nonlinear balance laws. The scheme is based on the concept of NV and TVD formalisms and satisfies a convective boundedness criterion. The accuracy of the scheme is compared with other popularly used convective upwinding schemes (see, for example, Roe (1985) [19], Van Leer (1974) [18] and Arora & Roe (1997) [17]) for solving nonlinear conservation laws (for example, Buckley-Leverett, shallow water and Euler equations). The ADBQUICKEST scheme is then used to solve six types of fluid flow problems of increasing complexity: namely, 2D aerosol filtration by fibrous filters; axisymmetric flow in a tubular membrane; 2D two-phase flow in a fluidized bed; 2D compressible Orszag-Tang MHD vortex; axisymmetric jet onto a flat surface at low Reynolds number and full 3D incompressible flows involving moving free surfaces. The numerical simulations indicate that this convective upwinding scheme is a good generic alternative for solving complex fluid dynamics problems. © 2012.

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.

Monte Carlo simulation applied in total reflection X-ray fluorescence: Preliminary results

The X-ray Fluorescence (XRF) analysis is a technique for the qualitative and quantitative determination of chemical constituents in a sample. This method is based on detection of the characteristic radiation intensities emitted by the elements of the sample, when properly excited. A variant of this technique is the Total Reflection X-ray Fluorescence (TXRF) that utilizes electromagnetic radiation as excitation source. In total reflection of X-ray, the angle of refraction of the incident beam tends to zero and the refracted beam is tangent to the sample support interface. Thus, there is a minimum angle of incidence at which no refracted beam exists and all incident radiation undergoes total reflection. In this study, we evaluated the influence of the energy variation of the beam of incident x-rays, using the MCNPX code (Monte Carlo NParticle) based on Monte Carlo method. © 2013 AIP Publishing LLC.

Simplified computational routine to correct the modal decoupling in transmission lines and power systems modelling

Modal analysis is widely approached in the classic theory of power systems modelling. This technique is also applied to model multiconductor transmission lines and their self and mutual electrical parameters. However, this methodology has some particularities and inaccuracies for specific applications, which are not clearly described in the technical literature. This study provides a brief review on modal decoupling applied in transmission line digital models and thereafter a novel and simplified computational routine is proposed to overcome the possible errors embedded by the modal decoupling in the simulation/ modelling computational algorithm. © The Institution of Engineering and Technology 2013.

Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations

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.

Ion beam analysis of a-C:H films on alloy steel substrate

An a-C:H thin film deposited by plasma immersion ion implantation and deposition on alloy steel (16MnCr5) was analyzed using a self-consistent ion beam analysis technique.In the self-consistent analysis, the results of each individual technique are combined in a unique model, increasing confidence and reducing simulation errors.Self-consistent analysis, then, is able to improve the regular ion beam analysis since several analyses commonly used to process ion beam data still rely on handling each spectrum independently.The sample was analyzed by particle-induced x-ray emission (for trace elements), elastic backscattering spectrometry (for carbon), forward recoil spectrometry (for hydrogen) and Rutherford backscattering spectrometry (for film morphology).The self-consistent analysis provided reliable chemical information about the film, despite its heavy substrate.As a result, we could determine precisely the H/C ratio, contaminant concentration and some morphological characteristics of the film, such as roughness and discontinuities.© 2013 Elsevier B.V.All rights reserved.

Ativação da ligação c-h no metano por espécies MOm n+ (M = Nb, Fe; m = 0, 1; n = 0, 1, 2): estrutura eletrônica, mecanismo de reação e reatividade

The need for renewal and a more efficient use of energy resources has provided an increased interest in studies of methane activation processes in the gas phase by transition metal oxides. In this respect, the present work is an effort to assess , by means of a computational standpoint, the reactivity of NbOm n+ and FeOm n+ (m = 1, 2, n = 0, 1, 2) oxides in the activation process of the methane C-H bond, which corresponds to the first rate limiting step in the process of converting methane to methanol. These oxides are chosen, primarily, because the iron oxides are the most experimentally studied, and iron ions are more abundant in biological mediums. The main motive for choosing niobium oxides is the abundance of natural reserves of this mineral in Brazil (98%), especially in Minas Gerais. Initially, a thorough investigation was conducted, using different theoretical methods, to analyze the structural and electronic properties of the investigated oxides. Based on these results, the most reliable methodology was selected to investigate the activation process of the methane C-H bond by the series of iron and niobium oxides, considering all possible reaction mechanisms known to activate the C-H bond of alkanes. It is worth noting that, up to this moment and to our knowledge, there are no papers, in literature , investigating and comparing all the mechanisms considered in this work. I n general, the main results obtained show different catalytic tendencies and behaviors throughout the series of monoxides and dioxides of iron and niobium. An important and common result found in the two studies is that the increase in the load on the metal center and the addition of oxygen atoms to the metal, clearly favor the initial thermodynamics of the reaction, i.e., favor the approach of the metal center to methane, distorting its electron cloud and, thereby, decreasing its inertia. Comparing the two sets of oxides, we conclude that the iron oxides are the most efficient in activating the methane C-H bond. Among the iron oxides investigated, FeO + showed better kinetic and thermodynamic performance in the reaction with methane, while from the niobium oxides and ions NbO 2+ and NbO2 2+, showed better catalytic efficiency in the activation of the methane C-H bond.

Desenvolvimento de Interface gráfica como suporte para soluções numéricas das equações de Maxwell em coordenadas gerais – 3D

Neste trabalho, é implementada uma interface gráfica de usuários (GUI) usando a ferramenta Qt da Nokia (versão 3.0). A interface visa simplificar a criação de cenários para a realização de simulações paralelas usando a técnica numérica Local Nonorthogonal Finite Difference Time-Domain (LN-FDTD), aplicada para solucionar as equações de Maxwell. O simulador foi desenvolvido usando a linguagem de programação C e paralelizado utilizando threads. Para isto, a biblioteca pthread foi empregada. A visualização 3D do cenário a ser simulado (e da malha) é realizada por um programa especialmente desenvolvido que utiliza a biblioteca OpenGL. Para melhorar o desenvolvimento e alcançar os objetivos do projeto computacional, foram utilizados conceitos da Engenharia de Software, tais como o modelo de processo de software por prototipagem. Ao privar o usuário de interagir diretamente com o código-fonte da simulação, a probabilidade de ocorrência de erros humanos durante o processo de construção de cenários é minimizada. Para demonstrar o funcionamento da ferramenta desenvolvida, foi realizado um estudo relativo ao efeito de flechas em linhas de baixa tensão nas tensões transitórias induzidas nas mesmas por descargas atmosféricas. As tensões induzidas nas tomadas da edificação também são estudadas.

Simulação computacional no auxílio à tomada de decisão nos processos industriais: utilizando a ferramenta Tecnomatix Plant Simulation 9.0

Atualmente existem inúmeros processos produtivos automatizados, os quais vêm se tornando cada vez mais complexos em função das necessidades do mundo moderno e, portanto, demandam nas fases de projetos e de implementação ferramentas de engenharia cada vez mais poderosas para modelá-los e analisá-los da maneira mais eficiente possível. Nesse ambiente de crescente pressão por resultados positivos, racionalização e aprimoramento de recursos internos, que a ferramenta computacional Tecnomatix Plant Simulation 9.0, surge como um caminho para a obtenção de competitividade produtiva. Ressaltando ainda que, o estudo proposto é de grande relevância para os profissionais da gestão produtiva, os quais almejam resultados que minimizem custos e maximizem lucros.

Development of computational 3D MoM algorithm for nanoplasmonics

In this paper, we present an algorithm for full-wave electromagnetic analysis of nanoplasmonic structures. We use the three-dimensional Method of Moments to solve the electric field integral equation. The computational algorithm is developed in the language C. As examples of application of the code, the problems of scattering from a nanosphere and a rectangular nanorod are analyzed. The calculated characteristics are the near field distribution and the spectral response of these nanoparticles. The convergence of the method for different discretization sizes is also discussed.

Estudo comparativo de sistemas de rádio digital sobre fibra aplicado a C-RAN

O objetivo deste trabalho é comparar aspectos relacionados ao uso de Multiplexação por Subportadora (SCM) em um sistema de transmissão de Rádio Digital sobre Fibra (DRoF) aplicado à Arquitetura de Acesso a Rádio Centralizado (C-RAN). Para isso, foram criados dois cenários que fazem uso da tecnologia DRoF, onde no primeiro, três subportadoras são transmitidas em um comprimento de onda e, para o segundo cenário, três comprimentos de onda são transmitidos, onde cada um possui uma única subportadora. Para ambas configurações é visado alimentar unidades de rádio remoto (RRH) localizadas na torre de transmissão. São analisados aspectos de desempenho da recepção, alcance das redes e complexidade do sistema para cada um dos cenários propostos. Além disso, são mostrados passo a passo como os sistemas foram construídos utilizando o software de simulação VPITransmissionMaker. Foram considerados para cada subportadora uma taxa de 250 Mbps, modulação 16-QAM, centrados na frequência de 5GHz. Os resultados obtidos demonstram que, para SCM-DRoF, uma Taxa de Erro de Bit (BER) de 10^-6 é mantida constante para enlaces de até 20 km. No segundo modelo, sem uso de SCM, um desempenho similar foi verificado, contudo com alcance de até 40 km. Dado o contexto da aplicação, os fatores desempenho e distância levam a crer que ambos cenários de transmissão podem ser utilizadas para C-RAN. Contudo, levando em consideração o custo e a complexidade no domínio óptico, o sistema utilizando SCM, comparativamente, possui mais vantagens. Conclui-se então que o uso de SCM apresenta-se como uma forte opção para aplicações no contexto das novas tecnologias de redes de acesso móvel.

Pattern recognition issues on anisotropic smoothed particle hydrodynamics

This is a preliminary theoretical discussion on the computational requirements of the state of the art smoothed particle hydrodynamics (SPH) from the optics of pattern recognition and artificial intelligence. It is pointed out in the present paper that, when including anisotropy detection to improve resolution on shock layer, SPH is a very peculiar case of unsupervised machine learning. On the other hand, the free particle nature of SPH opens an opportunity for artificial intelligence to study particles as agents acting in a collaborative framework in which the timed outcomes of a fluid simulation forms a large knowledge base, which might be very attractive in computational astrophysics phenomenological problems like self-propagating star formation.