A neural networks study of quinone compounds with trypanocidal activity

This work investigates neural network models for predicting the trypanocidal activity of 28 quinone compounds. Artificial neural networks (ANN), such as multilayer perceptrons (MLP) and Kohonen models, were employed with the aim of modeling the nonlinear relationship between quantum and molecular descriptors and trypanocidal activity. The calculated descriptors and the principal components were used as input to train neural network models to verify the behavior of the nets. The best model for both network models (MLP and Kohonen) was obtained with four descriptors as input. The descriptors were T(5) (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors provide information on the kind of interaction that occurs between the compounds and the biological receptor. Both neural network models used here can predict the trypanocidal activity of the quinone compounds with good agreement, with low errors in the testing set and a high correctness rate. Thanks to the nonlinear model obtained from the neural network models, we can conclude that electronic and structural properties are important factors in the interaction between quinone compounds that exhibit trypanocidal activity and their biological receptors. The final ANN models should be useful in the design of novel trypanocidal quinones having improved potency.

Dynamic Solid Phase DNA Extraction and PCR Amplification in Polyester-Toner Based Microchip

A variety of substrates have been used for fabrication of microchips for DNA extraction, PCR amplification, and DNA fragment separation, including the more conventional glass and silicon as well as alternative polymer-based materials. Polyester represents one such polymer, and the laser-printing of toner onto polyester films has been shown to be effective for generating polyester-toner (PeT) microfluidic devices with channel depths on the order of tens of micrometers. Here, we describe a novel and simple process that allows for the production of multilayer, high aspect-ratio PeT microdevices with substantially larger channel depths. This innovative process utilizes a CO(2) laser to create the microchannel in polyester sheets containing a uniform layer of printed toner, and multilayer devices can easily be constructed by sandwiching the channel layer between uncoated cover sheets of polyester containing precut access holes. The process allows the fabrication of deep channels, with similar to 270 mu m, and we demonstrate the effectiveness of multilayer PeT microchips for dynamic solid phase extraction (dSPE) and PCR amplification. With the former, we found that (i) more than 65% of DNA from 0.6 mu L of blood was recovered, (ii) the resultant DNA was concentrated to greater than 3 ng/mu L., (which was better than other chip-based extraction methods), and (iii) the DNA recovered was compatible with downstream microchip-based PCR amplification. Illustrative of the compatibility of PeT microchips with the PCR process, the successful amplification of a 520 bp fragment of lambda-phage DNA in a conventional thermocycler is shown. The ability to handle the diverse chemistries associated with DNA purification and extraction is a testimony to the potential utility of PeT microchips beyond separations and presents a promising new disposable platform for genetic analysis that is low cost and easy to fabricate.

Optical Characterization and Optimization of Display Components : Some Applications to Liquid-Crystal-Based and Electrochromics-Based Devices

This dissertation is focused on theoretical and experimental studies of optical properties of materials and multilayer structures composing liquid crystal displays (LCDs) and electrochromic (EC) devices. By applying spectroscopic ellipsometry, we have determined the optical constants of thin films of electrochromic tungsten oxide (WOx) and nickel oxide (NiOy), the films’ thickness and roughness. These films, which were obtained at spattering conditions possess high transmittance that is important for achieving good visibility and high contrast in an EC device. Another application of the general spectroscopic ellipsometry relates to the study of a photo-alignment layer of a mixture of azo-dyes SD-1 and SDA-2. We have found the optical constants of this mixture before and after illuminating it by polarized UV light. The results obtained confirm the diffusion model to explain the formation of the photo-induced order in azo-dye films. We have developed new techniques for fast characterization of twisted nematic LC cells in transmissive and reflective modes. Our techniques are based on the characteristics functions that we have introduced for determination of parameters of non-uniform birefringent media. These characteristic functions are found by simple procedures and can be utilised for simultaneous determination of retardation, its wavelength dispersion, and twist angle, as well as for solving associated optimization problems. Cholesteric LCD that possesses some unique properties, such as bistability and good selective scattering, however, has a disadvantage – relatively high driving voltage (tens of volts). The way we propose to reduce the driving voltage consists of applying a stack of thin (~1µm) LC layers. We have studied the ability of a layer of a surface stabilized ferroelectric liquid crystal coupled with several retardation plates for birefringent color generation. We have demonstrated that in order to accomplish good color characteristics and high brightness of the display, one or two retardation plates are sufficient.

Microstructural, Mechanical and Tribological Characterisation of CVD and PVD Coatings for Metal Cutting Applications

The present thesis focuses on characterisation of microstructure and the resulting mechanical and tribological properties of CVD and PVD coatings used in metal cutting applications. These thin and hard coatings are designed to improve the tribological performance of cutting tools which in metal cutting operations may result in improved cutting performance, lower energy consumption, lower production costs and lower impact on the environment.  In order to increase the understanding of the tribological behaviour of the coating systems a number of friction and wear tests have been performed and evaluated by post-test microscopy and surface analysis. Much of the work has focused on coating cohesive and adhesive strength, surface fatigue resistance, abrasive wear resistance and friction and wear behaviour under sliding contact and metal cutting conditions. The results show that the CVD deposition of accurate crystallographic phases, e.g. α-Al2O3 rather than κ-Al2O3, textures and multilayer structures can increase the wear resistance of Al2O3. However, the characteristics of the interfaces, e.g. topography as well as interfacial porosity, have a strong impact on coating adhesion and consequently on the resulting properties.  Through the deposition of well designed bonding and template layer structures the above problems may be eliminated. Also, the presence of macro-particles in PVD coatings may have a significant impact on the interfacial adhesive strength, increasing the tendency to coating spalling and lowering the surface fatigue resistance, as well as increasing the friction in sliding contacts. Finally, the CVD-Al2O3 coating topography influences the contact conditions in sliding as well as in metal cutting. In summary, the work illuminates the importance of understanding the relationships between deposition process parameters, composition and microstructure, resulting properties and tribological performance of CVD and PVD coatings and how this knowledge can be used to develop the coating materials of tomorrow.

Técnicas de avaliação da confiabilidade em estruturas de concreto armado

Neste trabalho é dado ênfase à inclusão das incertezas na avaliação do comportamento estrutural, objetivando uma melhor representação das características do sistema e uma quantificação do significado destas incertezas no projeto. São feitas comparações entre as técnicas clássicas existentes de análise de confiabilidade, tais como FORM, Simulação Direta Monte Carlo (MC) e Simulação Monte Carlo com Amostragem por Importância Adaptativa (MCIS), e os métodos aproximados da Superfície de Resposta( RS) e de Redes Neurais Artificiais(ANN). Quando possível, as comparações são feitas salientando- se as vantagens e inconvenientes do uso de uma ou de outra técnica em problemas com complexidades crescentes. São analisadas desde formulações com funções de estado limite explícitas até formulações implícitas com variabilidade espacial de carregamento e propriedades dos materiais, incluindo campos estocásticos. É tratado, em especial, o problema da análise da confiabilidade de estruturas de concreto armado incluindo o efeito da variabilidade espacial de suas propriedades. Para tanto é proposto um modelo de elementos finitos para a representação do concreto armado que incorpora as principais características observadas neste material. Também foi desenvolvido um modelo para a geração de campos estocásticos multidimensionais não Gaussianos para as propriedades do material e que é independente da malha de elementos finitos, assim como implementadas técnicas para aceleração das avaliações estruturais presentes em qualquer das técnicas empregadas. Para o tratamento da confiabilidade através da técnica da Superfície de Resposta, o algoritmo desenvolvido por Rajashekhar et al(1993) foi implementado. Já para o tratamento através de Redes Neurais Artificias, foram desenvolvidos alguns códigos para a simulação de redes percéptron multicamada e redes com função de base radial e então implementados no algoritmo de avaliação de confiabilidade desenvolvido por Shao et al(1997). Em geral, observou-se que as técnicas de simulação tem desempenho bastante baixo em problemas mais complexos, sobressaindo-se a técnica de primeira ordem FORM e as técnicas aproximadas da Superfície de Resposta e de Redes Neurais Artificiais, embora com precisão prejudicada devido às aproximações presentes.

Classificação de imagens de sensoriamento remoto baseada em textura por redes neurais

O objetivo principal deste trabalho é propor uma metodologia de classificação de imagens de sensoriamento remoto que integre a importância de atributos de textura na seleção de feições, através da utilização de freqüências espaciais de cada classe textural e sua direção, com a eficiência das redes neurais artificiais para classificá-las. O processo é composto por uma etapa de filtragem baseada nos filtros de Gabor, seguida de uma fase de classificação através de uma rede neural Multi-Layer Perceptron com algoritmo BackPropagation. A partir da transformada de Fourier são estimados os parâmetros a serem utilizados na constituição dos filtros de Gabor, adequados às freqüências espaciais associadas a cada classe presente na imagem a ser classificada. Desta forma, cada filtro gera uma imagem filtrada. O conjunto de filtros determina um conjunto de imagens filtradas (canais texturais). A classificação pixel a pixel é realizada pela rede neural onde cada pixel é definido por um vetor de dimensionalidade igual ao número de filtros do conjunto. O processo de classificação através da rede neural Multi-Layer Perceptron foi realizado pelo método de classificação supervisionada. A metodologia de classificação de imagens de sensoriamento remoto proposta neste trabalho foi testada em imagens sintética e real de dimensões 256 x 256 pixels. A análise dos resultados obtidos é apresentada sob a forma de uma Matriz de Erros, juntamente com a discussão dos mesmos.

Gene delivery using dendrimer/pDNA complexes immobilized in electrospun fibers using the layer-by-layer technique

Tissue engineering is an important branch of regenerative medicine that uses cells, materials (scaffolds), and suitable biochemical and physicochemical factors to improve or replace specific biological functions. In particular, the control of cell behavior (namely, of cell adhesion, proliferation and differentiation) is a key aspect for the design of successful therapeutical approaches. In this study, poly(lactic-co-glycolic acid) (PLGA) fiber mats were prepared using the electrospinning technology (the fiber diameters were in the micrometer range). Furthermore, the electrospun fiber mats thus formed were functionalized using the layer-by- layer (LbL) technique with chitosan and alginate (natural and biodegradable polyelectrolytes having opposite charges) as a mean for the immobilization of pDNA/dendrimer complexes. The polyelectrolyte multilayer deposition was confirmed by fluorescence spectroscopy using fluorescent-labeled polyelectrolytes. The electrospun fiber mats coated with chitosan and alginate were successfully loaded with complexes of pDNA and poly(amidoamine) (PAMAM) dendrimers (generation 5) and were able of releasing them in a controlled manner along time. In addition, these mats supported the adhesion and proliferation of NIH 3T3 cells and of human mesenchymal stem cells (hMSCs) in their surface. Transfection experiments using a pDNA encoding for luciferase showed the ability of the electrospun fiber mats to efficiently serve as gene delivery systems. When a pDNA encoding for bone morphogenetic protein-2 (BMP-2) was used, the osteoblastic differentiation of hMSCs cultured on the surface of the mats was promoted. Taken together, the results revealed that merging the electrospinning technique with the LbL technique, can be a suitable methodology for the creation of biological active matrices for bone tissue engineering.

Técnicas de inteligência artificial para a geração dinâmica de set points para uma coluna de destilação

Artificial Intelligence techniques are applied to improve performance of a simulated oil distillation system. The chosen system was a debutanizer column. At this process, the feed, which comes to the column, is segmented by heating. The lightest components become steams, by forming the LPG (Liquefied Petroleum Gas). The others components, C5+, continue liquid. In the composition of the LPG, ideally, we have only propane and butanes, but, in practice, there are contaminants, for example, pentanes. The objective of this work is to control pentane amount in LPG, by means of intelligent set points (SP s) determination for PID controllers that are present in original instrumentation (regulatory control) of the column. A fuzzy system will be responsible for adjusting the SP's, driven by the comparison between the molar fraction of the pentane present in the output of the plant (LPG) and the desired amount. However, the molar fraction of pentane is difficult to measure on-line, due to constraints such as: long intervals of measurement, high reliability and low cost. Therefore, an inference system was used, based on a multilayer neural network, to infer the pentane molar fraction through secondary variables of the column. Finally, the results shown that the proposed control system were able to control the value of pentane molar fraction under different operational situations

Estudo do acoplamento entre superfícies seletivas de frequência assimétricas em estruturas de multicamadas

This work presents the development of new microwaves structures, filters and high gain antenna, through the cascading of frequency selective surfaces, which uses fractals Dürer and Minkowski patches as elements, addition of an element obtained from the combination of the other two simple the cross dipole and the square spiral. Frequency selective surfaces (FSS) includes a large area of Telecommunications and have been widely used due to its low cost, low weight and ability to integrate with others microwaves circuits. They re especially important in several applications, such as airplane, antennas systems, radomes, rockets, missiles, etc. FSS applications in high frequency ranges have been investigated, as well as applications of cascading structures or multi-layer, and active FSS. In this work, we present results for simulated and measured transmission characteristics of cascaded structures (multilayer), aiming to investigate the behavior of the operation in terms of bandwidth, one of the major problems presented by frequency selective surfaces. Comparisons are made with simulated results, obtained using commercial software such as Ansoft DesignerTM v3 and measured results in the laboratory. Finally, some suggestions are presented for future works on this subject

Desenvolvimento de um ressoador retangular de fenda com múltiplas camadas de substrato e com utilização de material PBG para sistema de comunicação sem fio

In the globalized world modern telecommunications have assumed key role within the company, causing a large increase in demand for the wireless technology of communication, which has been happening in recent years have greatly increased the number of applications using this technology. Due to this demand, new materials are developed to enable new control mechanisms and propagation of electromagnetic waves. The research to develop new technologies for wireless communication presents a multidisciplinary study that covers from the new geometries for passive antennas, active up to the development of materials for devices that improve the performance at the frequency range of operation. Recently, planar antennas have attracted interest due to their characteristics and advantages when compared with other types of antennas. In the area of mobile communications the need for antennas of this type has become increasingly used, due to intensive development, which needs to operate in multifrequency antennas and broadband. The microstrip antennas have narrow bandwidth due to the dielectric losses generated by irradiation. Another limitation is the degradation of the radiation pattern due to the generation of surface waves in the substrate. Some techniques have been developed to minimize this limitation of bandwidth, such as the study of type materials PBG - Photonic Band Gap, to form the dielectric material. This work has as main objective the development project of a slot resonator with multiple layers and use the type PBG substrate, which carried out the optimization from the numerical analysis and then designed the device initially proposed for the band electromagnetic spectrum between 3-9 GHz, which basically includes the band S to X. Was used as the dielectric material RT/Duroid 5870 and RT/Duroid 6010.LM where both are laminated ceramic-filled PTFE dielectric constants 2.33 and 10.2, respectively. Through an experimental investigation was conducted an analysis of the simulated versus measured by observing the behavior of the radiation characteristics from the height variation of the dielectric multilayer substrates. We also used the LTT method resonators structures rectangular slot with multiple layers of material photonic PBG in order to obtain the resonance frequency and the entire theory involving the electromagnetic parameters of the structure under consideration. xviii The analysis developed in this work was performed using the method LTT - Transverse Transmission Line, in the field of Fourier transform that uses a component propagating in the y direction (transverse to the real direction of propagation z), thus treating the general equations of the fields electric and magnetic and function. The PBG theory is applied to obtain the relative permittivity of the polarizations for the sep photonic composite substrates material. The results are obtained with the commercial software Ansoft HFSS, used for accurate analysis of the electromagnetic behavior of the planar device under study through the Finite Element Method (FEM). Numerical computational results are presented in graphical form in two and three dimensions, playing in the parameters of return loss, frequency of radiation and radiation diagram, radiation efficiency and surface current for the device under study, and have as substrates, photonic materials and had been simulated in an appropriate computational tool. With respect to the planar device design study are presented in the simulated and measured results that show good agreement with measurements made. These results are mainly in the identification of resonance modes and determining the characteristics of the designed device, such as resonant frequency, return loss and radiation pattern

Bianisotropia uniaxial em estruturas irradiantes com multicamadas e supercondutores

This work presents a theoretical and numerical analysis of parameters of a rectangular microstrip antenna with bianisotropic substrate, and including simultaneously the superconducting patch. The full-wave Transverse Transmission Line - TTL method, is used to characterize these antennas. The bianisotropic substrate is characterized by the permittivity and permeability tensors, and the TTL gives the general equations of the electromagnetic fields of the antennas. The BCS theory and the two fluids model are applied to superconductors in these antennas with bianisotropic for first time. The inclusion of superconducting patch is made using the complex resistive boundary condition. The resonance complex frequency is then obtained. Are simulated some parameters of antennas in order to reduce the physical size, and increase the its bandwidth. The numerical results are presented through of graphs. The theoretical and computational analysis these works are precise and concise. Conclusions and suggestions for future works are presented

Antenas planares multicamadas com materiais supercondutores e fotônico para comunicações móveis

Recently, planar antennas have been studied due to their characteristics as well as the advantages that they offers when compared with another types of antennas. In the mobile communications area, the need for this kind of antennas have became each time bigger due to the intense increase of the mobile communications this sector. That needs of antennas which operate in multifrequency and wide bandwidth. The microstrip antennas presents narrow bandwidth due the loss in the dielectric generated by radiation. Another limitation is the radiation pattern degradation due the generation of surface waves in the substrate. In this work some used techniques to minimize the disadvantages (previously mentioned) of the use of microstrip antennas are presented, those are: substrates with PBG material - Photonic Bandgap, multilayer antennas and with stacked patches. The developed analysis in this work used the TTL - Transverse Transmission Line method in the domain of Fourier transform, that uses a component of propagation in the y direction (transverse to the direction real of propagation z), treating the general equations of electric and magnetic field as functions of Ey and Hy. One of the advantages of this method is the simplification of the field equations. therefore the amount of equations lesser must the fields in directions x and z be in function of components Ey and Hy. It will be presented an brief study of the main theories that explain the superconductivity phenomenon. The BCS theory. London Equations and Two Fluids model will be the theories that will give support the application of the superconductors in the microfita antennas. The inclusion of the superconductor patch is made using the resistive complex contour condition. This work has as objective the application of the TTL method to microstrip structures with single and multilayers of rectangular patches, to obtaining the resonance frequency and radiation pattern of each structure

Sistema Híbrido de Inferência Baseado em Análise de Componentes Principais e Redes Neurais Artificiais Aplicado a Plantas de Processamento de Gás Natural

Nowadays, where the market competition requires products with better quality and a constant search for cost savings and a better use of raw materials, the research for more efficient control strategies becomes vital. In Natural Gas Processin Units (NGPUs), as in the most chemical processes, the quality control is accomplished through their products composition. However, the chemical composition analysis has a long measurement time, even when performed by instruments such as gas chromatographs. This fact hinders the development of control strategies to provide a better process yield. The natural gas processing is one of the most important activities in the petroleum industry. The main economic product of a NGPU is the liquefied petroleum gas (LPG). The LPG is ideally composed by propane and butane, however, in practice, its composition has some contaminants, such as ethane and pentane. In this work is proposed an inferential system using neural networks to estimate the ethane and pentane mole fractions in LPG and the propane mole fraction in residual gas. The goal is to provide the values of these estimated variables in every minute using a single multilayer neural network, making it possibly to apply inferential control techniques in order to monitor the LPG quality and to reduce the propane loss in the process. To develop this work a NGPU was simulated in HYSYS R software, composed by two distillation collumns: deethanizer and debutanizer. The inference is performed through the process variables of the PID controllers present in the instrumentation of these columns. To reduce the complexity of the inferential neural network is used the statistical technique of principal component analysis to decrease the number of network inputs, thus forming a hybrid inferential system. It is also proposed in this work a simple strategy to correct the inferential system in real-time, based on measurements of the chromatographs which may exist in process under study

Contribuição para o estudo do embarque de uma rede neural artificial em field programmable gate array (FPGA)

This study shows the implementation and the embedding of an Artificial Neural Network (ANN) in hardware, or in a programmable device, as a field programmable gate array (FPGA). This work allowed the exploration of different implementations, described in VHDL, of multilayer perceptrons ANN. Due to the parallelism inherent to ANNs, there are disadvantages in software implementations due to the sequential nature of the Von Neumann architectures. As an alternative to this problem, there is a hardware implementation that allows to exploit all the parallelism implicit in this model. Currently, there is an increase in use of FPGAs as a platform to implement neural networks in hardware, exploiting the high processing power, low cost, ease of programming and ability to reconfigure the circuit, allowing the network to adapt to different applications. Given this context, the aim is to develop arrays of neural networks in hardware, a flexible architecture, in which it is possible to add or remove neurons, and mainly, modify the network topology, in order to enable a modular network of fixed-point arithmetic in a FPGA. Five synthesis of VHDL descriptions were produced: two for the neuron with one or two entrances, and three different architectures of ANN. The descriptions of the used architectures became very modular, easily allowing the increase or decrease of the number of neurons. As a result, some complete neural networks were implemented in FPGA, in fixed-point arithmetic, with a high-capacity parallel processing