Metodologia computacional baseada em DFT, para compreensão de processos eletródicos em fases intermetálicas ordenadas

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Estudo eletroquímico e computacional de inibidores voláteis de corrosão adsorvidos sobre zinco

Pós-graduação em Química - IQ

Análise de uma câmara de combustão em escala piloto através de fluidodinâmica computacional

This work aims to examine, the behavior of a combustion chamber in pilot scale, coupled to a regenerative burner. The objective is to obtain a computational domain capable of supporting a simulation of conventional combustion and flameless combustion regimes. The objective is to obtain independence of mesh, analysis of the velocity fields of the fluid within the chamber, temperature and concentration profiles of the species emitted during the combustion process

Modelo computacional para a dinâmica de uma bola de vôlei para a definição de estratégias de saque aplicadas

Este trabalho consiste em desenvolver um programa que seja capaz de descrever a trajetória da bola durante o saque de vôlei. Para isso, foram analisadas todas as forças que atuam sobre a bola e com isso montar um sistema de equações. Para que este possa descreva a trajetória percorrida e assim fornecer melhoria para o fundamento prático para a equipe de Vôlei Medley/Campinas

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

Estudo de doses e otimização de carta técnica na transição de radiologia convencional para computacional em diagnósticos veterinários

This project aims the verification of doses in canines and felines to chest and coxal exams due to the transition from screen-film to computed radiography system. It also seeks a possible optimization of the new techniques employed in this new system. The study was carried out in Diagnostic Imaging service in Hospital Veterinário da Faculdade de Medicina Veterinária e Zootecnia da Universidade de São Paulo using a conventional x-ray equipment. Initially, data about the physical characteristics of animals and the technique currently used in computed radiography was collected for each of 80 chest and 16 coxal X-ray examinations. The animals were divided into different groups according to the body weight. For each group, were calculated the averages of each item: thickness of the region to be imaged, voltage, current, exposure time, current-time product, size of film used, presence or absence of bucky and focus (small or large). The techniques have been reproduced in phantoms (representative of the thickness of the animal) in order to collect the air kerma entrance. Based on the average of intermediate size M group (weights less than 5 kg for cats and from 10.1 kg and 20 kg for dogs) analysis of image quality using three devices test patterns were made consisting of the evaluation of spatial resolution, low-contrast resolution and contrast-detail. In general, the results showed the dose animals decreased with the use of computed radiography and was possible to preliminary optimization of some techniques used currently in CR

Análise teórica e simulação computacional de um sistema de resfriamento líquido de processadores de computadores pessoais

This paper aims to study the thermal aspects involved in a liquid cooling system for processors, analyzing their competitiveness and efficiency across the fins and fan system usually used by personal computers, because electronic components become more potent and consequently current methods of cooling are becoming ineffective. The liquid cooling system and air cooling system have different heat transfer mechanisms that involve mainly convection and conduction heat transfer modes, and, furthermore, requires an analysis of fluid dynamics, which can evaluate the losses involved in the closed system, consisting in an exchanger heat pipe and water blocks in liquid cooling system or heat sink and turbo-axial fan in the air cooling system

Modelagem matemática e simulação computacional de derrames de óleo em corpos d'água: um estudo de caso na região do Porto de Santos

The objective of this work is to accomplish studies of mathematical modeling and computational simulation of oil spills in water bodies. For this reason, a case study in the region of the Port of Santos was developed using the softwares SisBAHIA and ADIOS2 for the simulation of different hypothetical scenarios of oil spilling on the surface of water, aiming to obtain information that contribute to the reduction of the possible environmental impacts that can be caused by such accidents. The results generated in the different simulations had shown that the obtained data can be extremely useful to subsidize the elaboration of mitigation plans, the mapping of risk areas or even the proposal of emergencial strategies in cases of real accidents, configuring the modeling and the simulation as important and modern tools for the environmental planning and management.

Desenvolvimento de um código computacional para simulação e análise de espectros atômicos

The aim of this work was the development a computer code for simulation and analysis of atomic spectra from databases constructed from the literature. There were created four routines that can be useful for spectroscopic studies in the atomic processes of laser isotope separation. In the first routine, Possible Transitions, the program checks the possible electron transitions from an energy level of the atom present in the database considering the selection rules for an electric dipole transition. The second routine, Locator Transitions, checks the possible electronic transitions within a user-specified spectral region. The routine Spectra Simulator creates simulated spectra using the graphical application gnuplot through lorentzian curve and finally, the routine Electronic Temperature determines the temperature of electronic excitation of the atom, thought the Boltzmann Plot Method. To test the reliability of the program there were obtained experimental emission spectra of a hollow cathode discharge of dysprosium and argon as a buffer gas. The hollow cathode discharge has been subjected to different values of operating currents and pressure of inert gas. The spectra obtained were treated with the assistance of program routines developed (Transition Locator and Spectra Simulator) and temperatures electronic excitation of the atoms of dysprosium in the different discharge conditions were calculated (routine Electronic Temperature). The results showed that the electronic excitation temperature of the neutral dysprosium atoms in the hollow cathode discharge increases with increasing current applied to the cathode and also by increasing the gas pressure buffer. The determination coefficients, R2, obtained by the Electronic Temperature routine using the linear adjust of the Boltzmann Plot Method were greater... (Complete abstract click electronic access below)

Sistema de cálculo computacional da unidade monitora para feixes de elétrons em radioterapia

In radiation theraphy with electron beam, the electrons are produced in linear accelerators, and energy the most used have between 4MeV and 20MeV. Generally, the treatments are done for superficial injuries, because the low penetration of these particles. In this work a system for calculation of monitor units (U.M.) for cases of treatments with electron beam was developed. The Excel program of Microsoft was used and is easily found in the operational system of the personal microcomputers. In the Excel has been inserted the pertinent data of the linear accelerator of Varian, model 2100C, used in the Service of radiation theraphy of the Hospital of the Clinics of the College of Medicine of the UNESP of Botucatu. For some values of the physical parameters, such as: factors field and factors calibration, not supplied in the tests of acceptance of the machine, still proceeded calculations from interpolation and extrapolation. The mathematical formulas for automatic search of these and others factors used in the calculations of the determination of the U.M had been developed in agreement available routines in Excel. For this the functions had been used the function IF (that it imposes search condition) and the PROCH (that looks a value in a column from determined line), beyond the basic functions of addition, multiplication and division. It is intended to optimize the routine of the Services of radiation theraphy that perform through eletrontheraphy procedures, speeding the calculations and minimizing the occurrence of errors and uncertainties deriving of the maken a mistake manipulation of the parameters gotten in tables of data of electron beams

Cálculo estrutural de barreiras: Desenvolvimento de um programa computacional de interface online

This study aimed to develop a computer program which systematizes the structural shielding design calculation in diagnostic radiology facilities. For this purpose methodology of the National Council of Radiation Protection and Measurements (NCRP 147[5]) was used. By comparative statistics studies, it was verified if reference parameters values suggested by the US publication correspond to the average national values. The World Wide Web was chosen because of its characteristics as a powerful mean of communication, especially in terms of the wide variety of useful resources and easy access. To compare the reference values of some parameters proposed by NCRP 147 to Brazilian average, studies about the normalized workload per patient, performance of X-ray tube and primary air kerma, unshielded, at one meter from the focal point of the X-ray tube were made. Through this research, relative differences were found. In workload values this differences reached up to 50% in mammography compared to those presented by the NCRP 147; in X-ray tube performance the percentage differences reached 69% in dental radiology, and air kerma results amounted 31% in fluoroscopy. This demonstrates the importance of validation of international protocols to local realities

Simulação computacional da extração líquido-líquido fracionada de enzimas para produção de biodiesel

Liquid-liquid extraction is utilized for purification of biomolecules by Aqueous Biphasic Systems (ABS), since this process does not damage the biotechnological potential of these compounds. In this work, using the free software Scilab®, the fractionated liquid-liquid extraction was studied aiming a lipase (target enzyme) partition in a water + PEG + DEX system. Lisozime was considered as contaminant. As computer simulations has been extensively used when a first estimation of technical feasibility of process is desired, this work demonstred that the system is viable for recovery the 80 % till 90 % the target enzyme, but should be noted that the trial aimed only the fractionation of the enzyme target of a contaminant, not its concentration, which should be done by another process.

Biblioteca de escalonamento de tarefas em grid computacional - LIBTS

The use of computational grid simulators is particularly important for studying the algorithms of task scheduling. Through the simulators it’s possible to assess and compare the performance of different algorithms in various scenarios. Despite the simulation tools provide basic features for simulation in distributed environments, they don’t offer internal policies of task scheduling, so that the implementation of the algorithms must be realized by the user himself. Therefore, this study aims to present the library of task scheduling LIBTS (LIBrary Tasks Scheduling) which is developed and adapted to the SimGrid simulator to provide the users with a tool to analyze the algorithms of task scheduling in the computational grid.

Modelagem computacional das túnicas cardíacas para processamento e controle de qualidade

This paper considers a study of the anatomical features of the cardiac system and a three-dimensional model of the different tunics that comprise the heart wall, for processing and quality control of radiological images. The structures are built by the layer overlapping method, where a layer can be understood as a slice of the three-dimensional object. The pericardium, myocardium and endocardium were represented with three-dimensional cylinders and hexagons. The spatial arrangement of the cardiac system is determined by an background image of a real model, which values are defined according to the shape of the region and on the anatomical patients characteristics. The results are significant, considering the anatomical structures details, as well as the representation of the thicknesses of the regions of the heart wall. The validation of the anatomical model was accomplished through comparisons with dimensions obtained from a real model and allows verifying that the model is appropriate. The degree of representation will allow the verification of the influence of radiological parameters, morphometric peculiarities and stage of the diseases on the quality of the images, as well as on the performance of the Computer-Aided Diagnosis (CAD).

Desenvolvimento do sistema computacional CARTOMORPH para processamento de imagens de sensoriamento remoto

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