QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva

Imide compounds have shown biological activity. These compounds can be easily synthesized with good yields. The objective of this paper was the rational planning of imides and sulfonamides with antinociceptive activity using the 3D-QSAR/CoMFA approach. The studies were performed using two data sets. The first set consisted of 39 cyclic imides while the second set consisted of 39 imides and 15 sulfonamides. The 3D- QSAR/CoMFA models have shown that the steric effect is important for the antinociceptive activity of imide and sulphonamide compounds. Ten new compounds with improved potential antinociceptive activity have been proposed by de novo design leapfrog simulations.

3D Stripixel Detectors Simulation

Solid-state silicon detectors have replaced conventional ones in almost all recent high-energy physics experiments. Pixel silicon sensors don't have any alternative in the area near the interaction point because of their high resolution and fast operation speed. However, present detectors hardly withstand high radiation doses. Forthcoming upgrade of the LHC in 2014 requires development of a new generation of pixel detectors which will be able to operate under ten times increased luminosity. A planar fabrication technique has some physical limitations; an improvement of the radiation hardness will reduce sensitivity of a detector. In that case a 3D pixel detector seems to be the most promising device which can overcome these difficulties. The objective of this work was to model a structure of the 3D stripixel detector and to simulate electrical characteristics of the device. Silvaco Atlas software has been used for these purposes. The structures of single and double sided dual column detectors with active edges were described using special command language. Simulations of these detectors have shown that electric field inside an active area has more uniform distribution in comparison to the planar structure. A smaller interelectrode space leads to a stronger field and also decreases the collection time. This makes the new type of detectors more radiation resistant. Other discovered advantages are the lower full depletion voltage and increased charge collection efficiency. So the 3D stripixel detectors have demonstrated improved characteristics and will be a suitable replacement for the planar ones.

Synthesis and magnetic properties of heteronuclear 3d-4f compound

A novel heteronuclear 3d-4f compound having formula NdCu3L3·13H2O (where H3L = Schiff base derived from 5-bromosalicylaldehyde and glycylglycine and L³ = C11H8 N2O4Br) was obtained. It was characterized by elemental and thermal analyses and magnetic measurements. The Cu(II)-Nd(III) compound is stable up to 323 K. During dehydration process the water molecules are lost in two stages. The magnetic susceptibility data for this complex change with temperature according to the Curie-Weiss law with theta = -35 K. The magnetic moment values decrease from 5.00µB at 303 K to 4.38µB at 76 K.

Análise da dinâmica sazonal e separabilidade espectral de algumas fitofisionomias do cerrado com índices de vegetação dos sensores MODIS/TERRA e AQUA

Composições de 16 dias de índices de vegetação do sensor MODerate resolution Imaging Spectroradiometer (MODIS), com resolução espacial de 1km, a bordo dos satélites TERRA e AQUA, foram usadas para caracterizar a dinâmica sazonal em 2004 de cinco fitofisionomias de Cerrado e analisar a sua separabilidade espectral. Os índices Normalized Difference Vegetation Index (NDVI) e Enhanced Vegetation Index (EVI), calculados a partir dos dados dos sensores de ambas as plataformas e de uma base comum de pixels, foram comparados entre si. Os resultados indicaram que: (a) dentre as fitofisionomias estudadas, a Floresta Estacional decídua apresentou uma dinâmica sazonal muito marcante em função da perda de folhas da estação chuvosa para a seca (substancial redução nos índices) e do rápido verdejamento com o início da precipitação no final de outubro (rápido incremento de NDVI e EVI); (b) o NDVI mostrou maior variabilidade entre as classes de vegetação do que o EVI apenas na estação seca; (c) a discriminação entre as fitofisionomias melhorou da estação chuvosa para a seca; (d) o NDVI foi mais eficiente do que o EVI para discriminar as classes de vegetação na estação seca, ocorrendo o contrário na estação chuvosa; e (e) na maioria das datas selecionadas para estudo, não houve diferenças estatisticamente significativas entre os índices de vegetação gerados de ambas as plataformas, apesar das variações na qualidade dos pixels selecionados para as composições de 16 dias e na geometria de iluminação e de visada.

Análise comparativa de sensores de velocidade de deslocamento em função da superfície

Um dos fatores que influencia diretamente no desempenho de sistemas mecanizados é a velocidade de deslocamento pela sua importância no planejamento e na execução das operações agrícolas. O objetivo deste trabalho foi avaliar a acurácia de quatro sensores de velocidade, em condições de superfície asfáltica, solo com cobertura vegetal, aclives e declives, acelerações e desacelerações, submetidos a velocidades representativas para aplicações agrícolas. Foram ensaiados dois modelos comerciais de sensores de radar, um sensor de GPS e um sensor óptico. Foram identificadas diferenças significativas para as situações de solo com cobertura vegetal, acelerações e desacelerações. Para a superfície asfáltica, em situação de velocidade constante, os sensores avaliados não apresentaram desempenho com diferença significativa. Os sensores tipo radar demonstraram ser influenciados pela superfície com cobertura vegetal. Na superfície asfáltica, sob condições de aceleração e desaceleração, o sensor de GPS apresentou retardo nos valores de velocidade quando comparado com os demais.

Desenvolvimento de um dispositivo eletrônico para calibração de sensores de umidade do solo

Com o advento da eletrônica e a disponibilidade de "software" de processamento, vários tipos de transdutores têm sido testados, visando à determinação da umidade do solo. O uso desses transdutores tem por objetivo a otimização do consumo de água e o conseqüente retorno econômico da atividade da agricultura irrigada. No Laboratório de Hidráulica do Departamento de Engenharia Agrícola da Universidade Federal do Ceará, construiu-se um dispositivo para calibração de sensores de umidade do solo, a sua calibração e a determinação de suas principais propriedades, como precisão e cargas mínima e máxima. O dispositivo consistiu numa torre em aço 1020, com 3,0 m de altura, no topo da qual se montou uma balança de braços. Em um dos braços da balança, colocou-se uma amostra de solo para a inserção dos sensores de umidade e, no outro, uma célula de carga para medir a variação de massa de água na amostra de solo. Foi implementado um circuito eletrônico para permitir a interface da célula de carga com um sistema de aquisição de dados. A análise de regressão, cuja variável dependente foi a saída da célula de carga, e a independente, a massa à qual a balança foi submetida, mostrou-se linear entre 1 kg e 50 kg, com coeficiente de determinação de 0,99995 e coeficiente angular de 0,09198 mV g-1. O dispositivo pode ser utilizado para calibração de sensores de umidade do solo com sensibilidade correspondente à variação de 12,28 mL de água e cargas mínima e máxima para as amostras de solo variando entre 1 e 50 kg.

Definição do posicionamento de sensores para monitoramento da água no solo em bananeira irrigada por diferentes sistemas de irrigação localizada

O uso eficiente da água na irrigação localizada dependerá, além de outros fatores, também do correto monitoramento da água no solo. Portanto, este trabalho teve como objetivo caracterizar as zonas efetivas de comprimento de raízes e de extração de água, bem como indicar o correto posicionamento de sensores de água no solo para o manejo da irrigação por gotejamento na bananeira em fase de produção. No experimento, conduzido na Embrapa Mandioca e Fruticultura Tropical, foram estudados diferentes sistemas de irrigação localizada, diante dos seguintes tratamentos: T1 - dois emissores de 4 L h-1 por planta em uma lateral por fileira de plantas; T2 - quatro emissores de 4 L h-1 por planta em uma lateral por fileira de plantas; T3 - cinco emissores de 4 L h-1 por planta em faixa contínua com uma lateral por fileira. Pelos resultados obtidos, pode-se observar que as regiões mais adequadas para a instalação de sensores de umidade no solo nos tratamentos T1, T2 e T3 são as limitadas pelas distâncias e profundidades de 0,2 m e 0,4 m; 0,5 m e 0,35 m; 0,55 m e 0,35 m, respectivamente.

Validation of a 3D model for oxygen combustion in a circulating fluidized bed

In this thesis, a model called CFB3D is validated for oxygen combustion in circulating fluidized bed boiler. The first part of the work consists of literature review in which circulating fluidized bed and oxygen combustion technologies are studied. In addition, the modeling of circulating fluidized bed furnaces is discussed and currently available industrial scale three-dimensional furnace models are presented. The main features of CFB3D model are presented along with the theories and equations related to the model parameters used in this work. The second part of this work consists of the actual research and modeling work including measurements, model setup, and modeling results. The objectives of this thesis is to study how well CFB3D model works with oxygen combustion compared to air combustion in circulating fluidized bed boiler and what model parameters need to be adjusted when changing from air to oxygen combustion. The study is performed by modeling two air combustion cases and two oxygen combustion cases with comparable boiler loads. The cases are measured at Ciuden 30 MWth Flexi-Burn demonstration plant in April 2012. The modeled furnace temperatures match with the measurements as well in oxygen combustion cases as in air combustion cases but the modeled gas concentrations differ from the measurements clearly more in oxygen combustion cases. However, the same model parameters are optimal for both air and oxygen combustion cases. When the boiler load is changed, some combustion and heat transfer related model parameters need to be adjusted. To improve the accuracy of modeling results, better flow dynamics model should be developed in the CFB3D model. Additionally, more measurements are needed from the lower furnace to find the best model parameters for each case. The validation work needs to be continued in order to improve the modeling results and model predictability.

Prediction of 3D structure and ligand-binding properties : ABC transporters and flavodiiron proteins from Synechocystis sp. strain PCC 6803

Cyanobacteria are unicellular, non-nitrogen-fixing prokaryotes, which perform photosynthesis similarly as higher plants. The cyanobacterium Synechocystis sp. strain PCC 6803 is used as a model organism in photosynthesis research. My research described herein aims at understanding the function of the photosynthetic machinery and how it responds to changes in the environment. Detailed knowledge of the regulation of photosynthesis in cyanobacteria can be utilized for biotechnological purposes, for example in the harnessing of solar energy for biofuel production. In photosynthesis, iron participates in electron transfer. Here, we focused on iron transport in Synechocystis sp. strain PCC 6803 and particularly on the environmental regulation of the genes encoding the FutA2BC ferric iron transporter, which belongs to the ABC transporter family. A homology model built for the ATP-binding subunit FutC indicates that it has a functional ATPbinding site as well as conserved interactions with the channel-forming subunit FutB in the transporter complex. Polyamines are important for the cell proliferation, differentiation and apoptosis in prokaryotic and eukaryotic cells. In plants, polyamines have special roles in stress response and in plant survival. The polyamine metabolism in cyanobacteria in response to environmental stress is of interest in research on stress tolerance of higher plants. In this thesis, the potd gene encoding an polyamine transporter subunit from Synechocystis sp. strain PCC 6803 was characterized for the first time. A homology model built for PotD protein indicated that it has capability of binding polyamines, with the preference for spermidine. Furthermore, in order to investigate the structural features of the substrate specificity, polyamines were docked into the binding site. Spermidine was positioned very similarly in Synechocystis PotD as in the template structure and had most favorable interactions of the docked polyamines. Based on the homology model, experimental work was conducted, which confirmed the binding preference. Flavodiiron proteins (Flv) are enzymes, which protect the cell against toxicity of oxygen and/or nitric oxide by reduction. In this thesis, we present a novel type of photoprotection mechanism in cyanobacteria by the heterodimer of Flv2/Flv4. The constructed homology model of Flv2/Flv4 suggests a functional heterodimer capable of rapid electron transfer. The unknown protein sll0218, encoded by the flv2-flv4 operon, is assumed to facilitate the interaction of the Flv2/Flv4 heterodimer and energy transfer between the phycobilisome and PSII. Flv2/Flv4 provides an alternative electron transfer pathway and functions as an electron sink in PSII electron transfer.

Be-Fe coupled method for the analysis of 3D elastodynamic problems in the time domain

By coupling the Boundary Element Method (BEM) and the Finite Element Method (FEM) an algorithm that combines the advantages of both numerical processes is developed. The main aim of the work concerns the time domain analysis of general three-dimensional wave propagation problems in elastic media. In addition, mathematical and numerical aspects of the related BE-, FE- and BE/FE-formulations are discussed. The coupling algorithm allows investigations of elastodynamic problems with a BE- and a FE-subdomain. In order to observe the performance of the coupling algorithm two problems are solved and their results compared to other numerical solutions.

Application of a non isotropic turbulence model to stable atmospheric flows and dispersion over 3D topography

A non isotropic turbulence model is extended and applied to three dimensional stably stratified flows and dispersion calculations. The model is derived from the algebraic stress model (including wall proximity effects), but it retains the simplicity of the "eddy viscosity" concept of first order models. The "modified k-epsilon" is implemented in a three dimensional numerical code. Once the flow is resolved, the predicted velocity and turbulence fields are interpolated into a second grid and used to solve the concentration equation. To evaluate the model, various steady state numerical solutions are compared with small scale dispersion experiments which were conducted at the wind tunnel of Mitsubishi Heavy Industries, in Japan. Stably stratified flows and plume dispersion over three distinct idealized complex topographies (flat and hilly terrain) are studied. Vertical profiles of velocity and pollutant concentration are shown and discussed. Also, comparisons are made against the results obtained with the standard k-epsilon model.

The Shadow Moiré method using the phase shifting technique and digital image processing: computational implementation and application to the 3D-reconstruction of a buckled plate

The Shadow Moiré fringe patterns are level lines of equal depth generated by interference between a master grid and its shadow projected on the surface. In simplistic approach, the minimum error is about the order of the master grid pitch, that is, always larger than 0,1 mm, resulting in an experimental technique of low precision. The use of a phase shift increases the accuracy of the Shadow Moiré technique. The current work uses the phase shifting method to determine the surfaces three-dimensional shape using isothamic fringe patterns and digital image processing. The current study presents the method and applies it to images obtained by simulation for error evaluation, as well as to a buckled plate, obtaining excellent results. The method hands itself particularly useful to decrease the errors in the interpretation of the Moiré fringes that can adversely affect the calculations of displacements in pieces containing many concave and convex regions in relatively small areas.