Estudo teórico QTAIM e DFT dos compostos de coordenação: efeito quelato, titanocenos e ligação química

This work is a study of coordination compounds by quantum theory of atoms in molecules (QTAIM), based on the topological analysis of the electron density of molecular systems, both theoretically and experimentally obtained. The coordination chemistry topics which were studied are the chelate effect, bent titanocene and chemical bond in coordination complexes. The chelate effect was investigated according to topological and thermodynamic parameters. The exchange of monodentate ligands on polydentate ligands from same transition metal increases the stability of the complex both from entropy and enthalpy contributions. In some cases, the latter had a higher contribution to the stability of the complex in comparison with entropy. This enthalpic contribution is explained according to topological analysis of the M-ligand bonds where polidentate complex had higher values of electron density of bond critical point, Laplacian of electron density of bond critical point and delocalization index (number of shared electrons between two atoms). In the second chapter, was studied bent titanocenes with bulky cyclopentadienyl derivative π-ligand. The topological study showed the presence of secondary interactions between the atoms of π-ligands or between atoms of π-ligand and -ligand. It was found that, in the case of titanocenes with small difference in point group symmetry and with bulky ligands, there was an nearly linear relationship between stability and delocalization index involving the ring carbon atoms (Cp) and the titanium. However, the titanocene stability is not only related to the interaction between Ti and C atoms of Cp ring, but secondary interactions also play important role on the stability of voluminous titanocenes. The third chapter deals with the chemical bond in coordination compounds by means of QTAIM. The quantum theory of atoms in molecules so far classifies bonds and chemical interactions in two categories: closed shell interaction (ionic bond, hydrogen bond, van der Waals interaction, etc) and shared interaction (covalent bond). Based on topological parameters such as electron density, Laplacian of electron density, delocalization index, among others, was classified the chemical bond in coordination compounds as an intermediate between closed shell and shared interactions

Analisando o desempenho do ClassAge: um sistema multiagentes para classificação de padrões

The use of multi-agent systems for classification tasks has been proposed in order to overcome some drawbacks of multi-classifier systems and, as a consequence, to improve performance of such systems. As a result, the NeurAge system was proposed. This system is composed by several neural agents which communicate and negotiate a common result for the testing patterns. In the NeurAge system, a negotiation method is very important to the overall performance of the system since the agents need to reach and agreement about a problem when there is a conflict among the agents. This thesis presents an extensive analysis of the NeurAge System where it is used all kind of classifiers. This systems is now named ClassAge System. It is aimed to analyze the reaction of this system to some modifications in its topology and configuration

Contribuições para a detecção e identificação de faltas em inversores Multiníveis

This work presents contributions in the detection and identication of faults in multilevel inverters through the study of the converters behavior under these operation conditions. Basically, the approached fault consists of an open-circuit in any switch of a three-level clamped diode inverter. The converter operation is characterized in the pre and post-fault states. A wave form behavior analysis of the pole voltage, phase current and dc-bus current is also done, which highlights characteristics that allow the detection of failure and, even, under favorable conditions, the identication of the faulty device. A compensation strategy of the approached fault (open-switch) is also investigated with the purpose of maintaining the driving system operational when a failure occurs. The proposed topology uses SCRs in parallel with the internal switches of the inverter, which allows, in some occasions, the full utilization of the dc-bus

Processo de difusão com agregação e reorganização espontânea em uma rede 2D

Difusive processes are extremely common in Nature. Many complex systems, such as microbial colonies, colloidal aggregates, difusion of fluids, and migration of populations, involve a large number of similar units that form fractal structures. A new model of difusive agregation was proposed recently by Filoche and Sapoval [68]. Based on their work, we develop a model called Difusion with Aggregation and Spontaneous Reorganization . This model consists of a set of particles with excluded volume interactions, which perform random walks on a square lattice. Initially, the lattice is occupied with a density p = N/L2 of particles occupying distinct, randomly chosen positions. One of the particles is selected at random as the active particle. This particle executes a random walk until it visits a site occupied by another particle, j. When this happens, the active particle is rejected back to its previous position (neighboring particle j), and a new active particle is selected at random from the set of N particles. Following an initial transient, the system attains a stationary regime. In this work we study the stationary regime, focusing on scaling properties of the particle distribution, as characterized by the pair correlation function ø(r). The latter is calculated by averaging over a long sequence of configurations generated in the stationary regime, using systems of size 50, 75, 100, 150, . . . , 700. The pair correlation function exhibits distinct behaviors in three diferent density ranges, which we term subcritical, critical, and supercritical. We show that in the subcritical regime, the particle distribution is characterized by a fractal dimension. We also analyze the decay of temporal correlations

Nucleação de vortices e paredes de domínio em nanoestruturas magnéticas

We report a theoretical investigation of the magnetic phases and hysteresis of exchange biased ferromagnetic (F) nanoelements for three di erent systems: exchange biased nanoparticles, exchange biased narrow ferromagnetic stripes and exchange biased thin ferromagnetic lms. In all cases the focus is on the new e ects produced by suitable patterns of the exchange energy coupling the ferromagnetic nanoelement with a large anisotropy antiferromagnetic (AF) substrate. We investigate the hysteresis of iron and permalloy nanoparticles with a square basis, with lateral dimensions between 45 nm and 120 nm and thickness between 12 nm and 21 nm. Interface bias is aimed at producing large domains in thin lms. Our results show that, contrary to intuition, the interface exchange coupling may generate vortex states along the hysteresis loop. Also, the threshold value of the interface eld strength for vortex nucleation is smaller for iron nanoelements. We investigate the nucleation and depinning of an array of domain walls pinned at interface defects of a vicinal stripe/AF bilayer. The interface exchange eld displays a periodic pattern corresponding to the topology of the AF vicinal substrate. The vicinal AF substrate consists of a sequence of terraces, each with spins from one AF subalattice, alternating one another. As a result the interface eld of neighboring terraces point in opposite direction, leading to the nucleation of a sequence of domain walls in the ferromagnetic stripe. We investigated iron an permalloy micrometric stripes, with width ranging from 100 nm and 300 nm and thickness of 5 nm. We focused in domain wall sequences with same chirality and alternate chirality. We have found that for 100nm terraces the same chiraility sequence is more stable, requiring a larger value of the external eld for depinning. The third system consists of an iron lm with a thickness of 5 nm, exchange coupled to an AF substrate with a periodic distribution of islands where the AF spins have the opposite direction of the spins in the background. This corresponds to a two-sublattice noncompensated AF plane (such as the surface of a (100) FeF2 lm), with monolayer-height islands containing spins of one sublattice on a surface containing spins of the opposite sublattice. The interface eld acting in the ferromagnetic spins over the islands points in the opposite direction of that in the spins over the background. This a model system for the investigation of interface roughness e ects. We have studied the coercicivity an exchange bias hysteresis shift as a function of the distance between the islands and the degree of interface roughness. We have found a relevant reduction of coercivity for nearly compensated interfaces. Also the e ective hysteresis shift is not proportional to the liquid moment of the AF plane. We also developed an analytical model which reproduces qualitatively the results of numerical simulations

Função quadrática

In general, the study of quadratic functions is based on an excessive amount formulas, all content is approached without justification. Here is the quadratic function and its properties from problems involving quadratic equations and the technique of completing the square. Based on the definitions we will show that the graph of the quadratic function is the parabola and finished our studies finding that several properties of the function can be read from the simple observation of your chart. Thus, we built the whole matter justifying each step, abandoning the use of decorated formulas and valuing the reasoning

Usando a história da resolução de alguns problemas para introduzir conceitos: sistemas lineares, determinantes e matrizes.

In this work we studied the method to solving linear equations system, presented in the book titled "The nine chapters on the mathematical art", which was written in the first century of this era. This work has the intent of showing how the mathematics history can be used to motivate the introduction of some topics in high school. Through observations of patterns which repeats itself in the presented method, we were able to introduce, in a very natural way, the concept of linear equations, linear equations system, solution of linear equations, determinants and matrices, besides the Laplacian development for determinants calculations of square matrices of order bigger than 3, then considering some of their general applications

Uma ferramenta didática para ajudar na fixação dos conceitos introdutórios de análise combinatória

Humans, as well as some animals are born gifted with the ability to perceive quantities. The needs that came from the evolution of societies and technological resources make the the optimization of such counting methods necessary. Although necessary and useful, there are a lot of diculties in the teaching of such methods.In order to broaden the range of available tools to teach Combinatorial Analysis, a owchart is presented in this work with the goal of helping the students to x the initial concepts of such subject via pratical exercises

Calculando distância em geometria espacial usando material manipulável como recurso didático

This work presents a proposal for introducing the teaching of Geometry Space study attempts to demonstrate that the use of manipulatives as a teaching resource can be an alternative learning facilitator for fixing the primitive concepts of geometry, the postulates and theorems, position relationships between points, lines and planes and calculating distances. The development makes use of a sequence of activities aimed at ensuring that students can build a more systematic learning and these are divided into four steps

Uma proposta alternativa para o ensino progressões relacionadas a funções

Generally, arithmetic and geometric progressions are taught separately from ane and exponential functions, only by the use of memorized formulas and without any concern of showing students how these contents are related. This paper aims at presenting a way of teaching such contents in an integrated way, starting with the definition of ane and exponential functions relating them to situations from the daily life of the students. Then, characteristics and graphics of those functions are presented and, subsequently, arithmetic and geometric progression are shown as a restriction of the ane and exponential functions. Thus, the study of the progressions is introduced based on the functions mentioned above using situations from students daily lives as examples

O ensino de funfições trigonometricas através do software geogebra

In this study, we sought to address the weaknesses faced by most students when they were studying trigonometric functions sine and cosine. For this, we proposed the use of software Geogebra in performing a sequence of activities about the content covered. The research was a qualitative approach based on observations of the activities performed by the students of 2nd year of high school IFRN - Campus Caicfio. The activities enabled check some diculties encountered by students, well as the interaction between them during the tasks. The results were satisfactory, since they indicate that the use of software contributed to a better understanding of these mathematical concepts studied

Uma abordagem no ensino de frações baseadas em atividades para o 6º ano do ensino fundamantal

The objective of this work if constitutes in creation a proposal for activities, in the discipline of mathematics, for the 6th year of Elementary School, that stimulates the students the develop the learning of the content of fractions, from the awareness of the insufficiency of the natural numbers for solve several problems. Thus, we prepared a set with twelve activities, starting by the comparison between measures, presenting afterward some of the meanings of fractions and ending with the operations between fractions. For so much, use has been made of materials available for use in the classroom, of forma ludic, for resolution of challenges proposed. Through these activities, it becomes possible students to recognize the necessity of using fractions for solve a amount larger of problems

O estudo das funções quadráticas e sua relação com o cotidiano

Across the centuries, Mathematics - exact science as it is - has become a determining role in the life of man, which forms to use suprir needs of their daily lives. With this trajectory, is characterized the importance of science as an instrument of recovery not only conteudstica, but also a mathematician to know that leads the apprentice to be a dynamic process of learning ecient, able to find solutions to their real problems. However, it is necessary to understand that mathematical knowledge today requires a new view of those who deal directly with the teaching-learning process, as it is for them - Teachers of Mathematics - desmistificarem the version that mathematics, worked in the classroom, causes difficulties for the understanding of students. On this view, we tried to find this work a methodology that helps students better understand the Quadratic functions and its applications in daily life. Making use of knowledge Ethnomathematics, contextualizing the problems relating to the content and at the same time handling the software GeoGebra, aiming a better view of the behavior of graphs of functions cited

Sistema de numeração posicional e a lógica da divisão de inteiros

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Probabilidade no ensino médio

This thesis aims to show teachers and students in teaching and learning in a study of Probability High School, a subject that sharpens the perception and understanding of the phenomea of the random nature that surrounds us. The same aims do with people who are involved in this process understand basic ideas of probability and, when necessary, apply them in the real world. We seek to draw a matched between intuition and rigor and hope therebyto contribute to the work of the teacher in the classroom and the learning process of students, consolidating, deepening and expaning what they have learned in previous contents