Simulação computacional de materiais bidimensionais: funcionalização de defeitos extensos no grafeno e retenção de contaminantes por argilominerais

In this work are considered two bidimensional systems, with distints chacacteristcs and applicabilitys. Is studied the adsorption of transition metals (MT) Fe, Co, Mn and Ru in extended defects, formed by graphene grain boundaries. First in pristine graphene The hollow site of carbon hexagon, in pristine graphene, are the most stable for MT adsorption. The Dirac cone in eletronic structure of graphene was manteined with the presence of MT. For the considered grain boundaries the MT has a greater stability for absorption in the grain boundaries sites in comparison with pristine graphene. Through the energy barrier values, are observed diffusion chanels for MT localized on the grain boundaries. This diffusion chanels indicate a possible formation of nanolines of MT in graphene. For the first stage of the nanolines, ate observed a better stability for the system with greater MT concentration, due to MT-MT interactions. Also, due to the magnetic moment of the MT, the nanolines show a magnetization. For the most stable configurations the system are metallics, particularly for Fe the band structure indicates an anisotropic spin current. In a second study, are considereted the retention capacity for metallic contaminants Cd and Hg in clayminerals, kaolinite (KAO) and montmorillonite (MMT). Through the adsorption energies of contaminantes in the clayminerals, was observed a increase in stability with the increase of contaminants concentration, due to the interaction Cd-Cd and Hg-Hg. Also, was observed that KAO has a strong interaction beteween monolayers than MMT. In this sence, for the adsoption process of contaminantes in the natural form of KAO and MMT, the latter has a better retention capacity, due to the small net work for contaminant intercalation. However, when the modification of clayminerals, with molecules that increase the spacing between monolayers, exist a optimal condition, which the contaminant absorption are more stable in KAO system than in MMT. In the Langmuir adsorption model for the clayminerals in the optimal monolayer spacing, the retention capacity for Cd and Hg in KAO system are 21% greater than in MMT system. Also, for the X-ray Absorption Near Edge Spectroscopy (XANES) for the K edge of Cd and Hg, are found a positive shift of absorption edge with the decreasing of monolayer spacing. This result indicates a possible way to determine the concentration of adsorbed contaminats in relation to unabsorbed ones, from the decomposition of experimental XANES in the obteined spectras.

Padrão de especialização comercial e crescimento econômico : uma análise sobre o Brasil no contexto da fragmentação da produção e das cadeias globais de valor

Globalization and technological changes that has happened since the 80s have brought remarkable changes in the industrial and commercial paradigm, which are expressed mainly in the international fragmentation of production and in the formation of Global Value Chains (GVC). This thesis sought to understand such phenomena and discuss new relevant variables in this context for a more accurate analysis of the current trade patterns not addressed by the seminal economic theories that relate trade and economic growth. It sought to evaluate how the trade specialization pattern of Brazil evolved compared to other economies (China, India, Russia, United States, Japan and selected Latin American economies) in the light of these phenomena from 1995 to 2011. Therefore, we have used the methodology of gross exports decomposition in value added measures, developed by Koopman et al. (2014), and indicators estimated from data of two global matrices I-O: a WIOT (2013) and the TiVA (2015). It was also tested two hypotheses regarding the role of these phenomena as determinants of economic growth in recent years: 1º) fragmentation and participation in GVC ensure higher growth rates for countries; 2º) the place (stage) in which the country finds itself in GVC associated with sectoral technological aspects is also important for economic growth. For this, we used dynamic panel models (Difference GMM and System GMM) for a sample of 40 countries from 2003 to 2011. The studies carried out on Brazil show that the country is no longer on the margins of these phenomena, because it shows increasing rates of participation in GVC, including in sectors considered most strategic for fragmentation. However, there is not a standard convergence of trade specialization of the country to those presented by developed countries or movements earned by China and Mexico in terms of their position and profile of participating in GVC. Another important result obtained by the thesis is the identification of these phenomena are in fact new variables relevant for economic growth, because it shows empirical evidences to support the hypothesis 1 and, partially, the hypothesis 2. A joint analysis of the estimated econometric results with the results of the descriptive analysis of the Brazilian economy, it leads us to conclude that the trade specialization pattern of the country in the context of the new trade setups is presented unfavorably to its growth strategy.

Horta escolar: temas geradores e os momentos pedagógicos no ensino de ciências

Science application has faced problems in the process of training and cognizant thinking subjects in their actions. Thus, this work is justified in order to reorganize the contents of this area of knowledge. Thus, the research entitled "Plantation School: generating themes and teaching moments in teaching of science" was developed with a group of 6th grade of elementary school, from the planting of vegetables in tires without usefulness, with purpose of building meanings and scientific concepts to students. This work was based on sociointeractionist perspective of Vygotsky (1996, 1998), education for thematic research Freire (1983, 1996) as well as in problem-solving situations identified by the methodology of Pedagogical Moments Delizoicov and Angoti (1992; 2002 ) which together corroborated for the construction of a proposed teaching and learning, curriculum reorganization and significance of scientific concepts. Thus, the project breaks in practice with the linearity of the contents, to develop and analyze themes mediated by pedagogical moments, in order to ascertain the contribution of this methodological resource for the teacher's work, with regard to the understanding of scientific concepts by students. Thus, lesson plans were built based on the study situation "Horta School" and Themes Generators "human interaction with the environment", "photosynthesis", "Ecology and Nutrition of living beings", culminating in the work proposal developed in the classroom. From these themes, the contents were worked through pedagogical moments, which are organized into three stages: questioning, organization / systematization of knowledge and application / contextualization of knowledge. Thus, within each Theme Generator activities were planned which resulted in the involvement of students in learning scientific concepts, such as the issue of sustainability, environmental pollution, nutrition of living beings and the decomposition of organic matter. This work led and motivated student participation in Themes generators, and allows greater interaction between teacher-student and student among his peers, through dialogism established in the classroom, which promoted a more meaningful learning for students.