Propriedades física de molécilas orgânicas e compostos do tipo perovskita CdSiO3 e CaPbO3

In the first part of this work our concern was to investigate the thermal effects in organic crystals using the theory of the polarons. To analyse such effect, we used the Fröhlich s Hamiltonian, that describes the dynamics of the polarons, using a treatment based on the quantum mechanics, to elucidate the electron-phonon interaction. Many are the forms to analyzing the polaronic phenomenon. However, the measure of the dielectric function can supply important information about the small polarons hopping process. Besides, the dielectric function measures the answer to an applied external electric field, and it is an important tool for the understanding of the many-body effects in the normal state of a polaronic system. We calculate the dielectric function and its dependence on temperature using the Hartree-Fock decoupling method. The dieletric function s dependence on the temperature is depicted by through a 3D graph. We also analyzed the so called Arrhenius resistivity, as a functionof the temperature, which is an important tool to characterize the conductivity of an organic molecule. In the second part we analyzed two perovskita type crystalline oxides, namely the cadmium silicate triclinic (CdSiO3) and the calcium plumbate orthorhombic (CaPbO3), respectively. These materials are normally denominated ABO3 and they have been especially investigated for displaying ferroelectric, piezoelectric, dielectrics, semiconductors and superconductors properties. We found our results through ab initio method within the functional density theory (DFT) in the GGA-PBE and LDA-CAPZ approximations. After the geometry optimization for the two structure using the in two approximations, we found the structure parameters and compared them with the experimental data. We still determined further the angles of connection for the two analyzed cases. Soon after the convergence of the energy, we determined their band structures, fundamental information to characterize the nature of the material, as well as their dielectrics functions, optical absorption, partial density of states and effective masses of electrons and holes

Estudo teórico de intermediários tetraédricos acidez / basicidade e estereosseletividade enzimáticos

The present work aimed first, the theoretical study of tetrahedral intermediate stability formed from carbonyl addition reactions using the second (MP2) and third (MP3) order Møller–Plesset perturbation theory. Linear correlations between electronic energy difference of reactions with Wiberg Indexes and C-O bond lengths were obtained, and was observed that the stability of adducts formed depends directly of electronic density involved between these atoms. The knowing of electronic parameters of these structures has an important hole due to the large use on reactions that in his course forms this tetrahedral intermediate. Employing the ONIOM (B3LYP:AMBER) methodology, was evaluated the stereoselectivity of a enzymatic reaction between CAL B enzyme and a long chain ester. In this study, were obtained the electronic energies of ground state and intermediate state of transesterification rate-determing step from two possible proquirals faces Re and Si. The objective was study the enantioselectivity of CAL B and rationalizes it using quantum theory of atoms in molecules (QTAIM). A theoretical study employing inorganic compounds was performed using ab initio CBS-QB3 method aiming to find a link between thermodynamic and equilibrium involving acids and bases. The results observed showed an excellent relationship between difference in Gibbs free energy, ΔG of acid dissociation reaction and ΔG of hydrolysis reaction of the corresponding conjugate base. It was also observed, a relationship between ΔG of hydrolysis reaction of conjugate acids and their corresponding atomic radius showing that stability plays an important role in hydrolysis reactions. The importance of solvation in acid/base behavior when compared to theoretical and experimental ΔG´s also was evaluated.

Uma educação tecida no corpo

In theory say the education as a knot of meanings made in the body. We take as a reference for demonstration of this argument the shows Folguedos, Guarnicê and Flor do Lírio and built within such spectacles cultural, symbolic and aesthetic meanings, which reveal the education woven in the body. Education that can happen not only in the formal space like the classroom or the university, but also in the area of art and the inclusion of individuals in the world of culture. So during the construction of the thesis we reflect on the following issues: what is the construction of culture and art that have in the Parafolclórico group? What way theses shows in their buildings bring significant elements that might compose an educational activity. How objectives sought asking the dichotomies present in the concepts of art and culture; critically systematize a work of artistic, cultural and educational production in the group, in addition to expanding the understanding of education, considering the body experiences. The phenomenological attitude of Merleau-Ponty, is a reference methodology of this study, which places the reference knowledge as a result of our experience in the world, our world lived. Thus, this study considers the experience of the researcher in the three shows in tariff, represented by scenes described, as a dancer and spectator. Therefore we understand that Folguedos, Guarnicê and Flor do Lírio in their artistic, aesthetic and cultural languages, allow many meanings that occur in the body, which invites the perception and extend the experience of the subject, demonstrating an education that allows sight and knowledge, seeking new sensations and experiences, we show our intimacy with the world, with the objects and with the other. The art is understood as virtuality, as a human creation that carries the reality and that allows many readings and experiences, each perception can recognize and know new horizons, having as base and material the culture. This entails the heterogeneous, is not closed but that individuals can interpret it entered and recognize the symbols they created the same way, confirming a unit. The art and culture show us significant evidences of an education woven in the body

Aí marcador de especificidade de SN indefinidos: um estudo funcionalista com implicações para o ensino

This body of work aims to describe and analyze the behavior of the Aí specificity marker of indefinite Noun Phrases (NP), one of the many functions this linguistic item is developing in contemporary Brazilian Portuguese. From the Functional Linguistic theory perspective, the North American declivity, this project intends to outline the possible grammaticalization trajectory taken by the Aí specificity marker. It will be followed from its function as a spatial deitic up to its integration of indefinite NP, and the action of the fundamental principles of the theory, such as iconicity and informativity, will be observed on the use of this item. Following this, Aí specificity marker behavior will be described in respect to various linguistic and social factors: type of text where the occurrence is encountered, language modality in which the latter is produced, syntactic function developed by the NP specified by Aí , the existence or lack of material intervening between Aí and the NP nuclear noun, informational status of the NP adjugated to Aí , and finally, sex, education and age of the speaker. The occurrence of conversational implicatures will also be verified (GRICE, 1982) within the contexts of Aí specificity marker use. Reflections on the teaching of grammar will be made, as well as on the possibility and validity of working with noun phrase specificity markers in elementary and high school Portuguese language classes. The data used in this research project stem from Corpus Discurso & Gramática A língua falada e escrita na cidade do Natal (FURTADO DA CUNHA, 1998), and from Corpus Discurso & Gramática A língua falada e escrita na cidade do Rio de Janeiro (VOTRE; OLIVEIRA, 1995)

A prisão sem muros da Queer Theory nos contos dama da noite e o rapaz mais triste do mundo de Caio Fernando Abreu

In this dissertation, we analyze, in a comparative perspective, the link between the short stories: Dama da Noite‟ and O Rapaz mais triste do mundo‟, of Caio Fernando Abreu. In order to reveal, analyze and establish relevant dialogues with Queer Theory, it‟s important, above all, make a misreading guided in the discursive contextuality of postmodern literature. In order to justify and clarify the many issues that arises in the emblematic relationships of characters that are present in the text and in the cultural context, historically and socially. It also highlights the utterance comparative value identified in the works, given the peculiarities of each one of them, not being possible to classify them as `figures of language` with which the comparison can be cited as an example. In this case, they serve to inspire the ways that may lead us to a better understanding of the parallels created between a world of the binary value and adjectives suggested by society and so well portrayed in the ideas and writings of Caio Fernando Abreu

Efeitos não-gaussianos em astrofísica e cosmologia

The recent astronomical observations indicate that the universe has null spatial curvature, is accelerating and its matter-energy content is composed by circa 30% of matter (baryons + dark matter) and 70% of dark energy, a relativistic component with negative pressure. However, in order to built more realistic models it is necessary to consider the evolution of small density perturbations for explaining the richness of observed structures in the scale of galaxies and clusters of galaxies. The structure formation process was pioneering described by Press and Schechter (PS) in 1974, by means of the galaxy cluster mass function. The PS formalism establishes a Gaussian distribution for the primordial density perturbation field. Besides a serious normalization problem, such an approach does not explain the recent cluster X-ray data, and it is also in disagreement with the most up-to-date computational simulations. In this thesis, we discuss several applications of the nonextensive q-statistics (non-Gaussian), proposed in 1988 by C. Tsallis, with special emphasis in the cosmological process of the large structure formation. Initially, we investigate the statistics of the primordial fluctuation field of the density contrast, since the most recent data from the Wilkinson Microwave Anisotropy Probe (WMAP) indicates a deviation from gaussianity. We assume that such deviations may be described by the nonextensive statistics, because it reduces to the Gaussian distribution in the limit of the free parameter q = 1, thereby allowing a direct comparison with the standard theory. We study its application for a galaxy cluster catalog based on the ROSAT All-Sky Survey (hereafter HIFLUGCS). We conclude that the standard Gaussian model applied to HIFLUGCS does not agree with the most recent data independently obtained by WMAP. Using the nonextensive statistics, we obtain values much more aligned with WMAP results. We also demonstrate that the Burr distribution corrects the normalization problem. The cluster mass function formalism was also investigated in the presence of the dark energy. In this case, constraints over several cosmic parameters was also obtained. The nonextensive statistics was implemented yet in 2 distinct problems: (i) the plasma probe and (ii) in the Bremsstrahlung radiation description (the primary radiation from X-ray clusters); a problem of considerable interest in astrophysics. In another line of development, by using supernova data and the gas mass fraction from galaxy clusters, we discuss a redshift variation of the equation of state parameter, by considering two distinct expansions. An interesting aspect of this work is that the results do not need a prior in the mass parameter, as usually occurs in analyzes involving only supernovae data.Finally, we obtain a new estimate of the Hubble parameter, through a joint analysis involving the Sunyaev-Zeldovich effect (SZE), the X-ray data from galaxy clusters and the baryon acoustic oscillations. We show that the degeneracy of the observational data with respect to the mass parameter is broken when the signature of the baryon acoustic oscillations as given by the Sloan Digital Sky Survey (SDSS) catalog is considered. Our analysis, based on the SZE/X-ray data for a sample of 25 galaxy clusters with triaxial morphology, yields a Hubble parameter in good agreement with the independent studies, provided by the Hubble Space Telescope project and the recent estimates of the WMAP

GT4CCI: uma abordagem baseada em grounded theory para a identificação de interesses transversais em documentos de requisitos

When crosscutting concerns identification is performed from the beginning of development, on the activities involved in requirements engineering, there are many gains in terms of quality, cost and efficiency throughout the lifecycle of software development. This early identification supports the evolution of requirements, detects possible flaws in the requirements specification, improves traceability among requirements, provides better software modularity and prevents possible rework. However, despite these several advantages, the crosscutting concerns identification over requirements engineering faces several difficulties such as the lack of systematization and tools that support it. Furthermore, it is difficult to justify why some concerns are identified as crosscutting or not, since this identification is, most often, made without any methodology that systematizes and bases it. In this context, this paper proposes an approach based on Grounded Theory, called GT4CCI, for systematizing and basing the process of identifying crosscutting concerns in the initial stages of the software development process in the requirements document. Grounded Theory is a renowned methodology for qualitative analysis of data. Through the use of GT4CCI it is possible to better understand, track and document concerns, adding gains in terms of quality, reliability and modularity of the entire lifecycle of software