Etudes ab initio des effets de la température sur le spectre optique des semi-conducteurs

Thèse réalisée en cotutelle avec l'Université Catholique de Louvain (Belgique)

Mononuclear and binuclear ruthenium(II) complexes with 4-(phenyl) thiosemicarbazone of benzaldehyde: a discussion on the relative stabilities of the four-membered and five-membered chelate rings formed by the ligand

Three new ruthenium complexes of the formulae cis-[Ru(PPh3)(2)(BzTscbz)(2)] (1a), [Ru-2(PPh3)(2)(BzTscbz)(4)] (1b) and [Ru(PPh3)(2)(BzTscHbz)(2)](ClO4)(2) (2) [BzTscHbz = 4-(phenyl) thiosemicarbazone of benzaldehyde] have been synthesized and characterized by various physicochemical methods including X-ray structure determinations for 1a and 1b. The relative stabilities of the four-membered versus five-membered chelate rings formed by the deprotonated ligand BzTscbz are discussed on the basis of the experimental results and some semi-empirical as well as DFT calculations. (c) 2005 Elsevier Ltd. All rights reserved.

Understanding and projecting sea level change

There is intense scientific and public interest in the Intergovernmental Panel on Climate Change (IPCC) projections of sea level for the twenty-first century and beyond. The Fourth Assessment Report (AR4) projections, obtained by applying standard methods to the results of the World Climate Research Programme Coupled Model Experiment, includes estimates of ocean thermal expansion, the melting of glaciers and ice caps (G&ICs), increased melting of the Greenland Ice Sheet, and increased precipitation over Greenland and Antarctica, partially offsetting other contributions. The AR4 recognized the potential for a rapid dynamic ice sheet response but robust methods for quantifying it were not available. Illustrative scenarios suggested additional sea level rise on the order of 10 to 20 cm or more, giving a wide range in the global averaged projections of about 20 to 80 cm by 2100. Currently, sea level is rising at a rate near the upper end of these projections. Since publication of the AR4 in 2007, biases in historical ocean temperature observations have been identified and significantly reduced, resulting in improved estimates of ocean thermal expansion. Models that include all climate forcings are in good agreement with these improved observations and indicate the importance of stratospheric aerosol loadings from volcanic eruptions. Estimates of the volumes of G&ICs and their contributions to sea level rise have improved. Results from recent (but possibly incomplete) efforts to develop improved ice sheet models should be available for the 2013 IPCC projections. Improved understanding of sea level rise is paving the way for using observations to constrain projections. Understanding of the regional variations in sea level change as a result of changes in ocean properties, wind-stress patterns, and heat and freshwater inputs into the ocean is improving. Recently, estimates of sea level changes resulting from changes in Earth's gravitational field and the solid Earth response to changes in surface loading have been included in regional projections. While potentially valuable, semi-empirical models have important limitations, and their projections should be treated with caution

Gestão de risco na cadeia de suprimentos da indústria automotiva brasileira

Com um cenário de crescimento encontrado em poucos lugares do mundo, o mercado automotivo brasileiro tornou-se atraente, saltando de investimentos de cerca de US$ 1 bilhão em 2005 para mais de US$ 5 bilhões em 2012 (ANFAVEA, 2013). O presente trabalho tem o objetivo de fornecer um estudo de caso relacionado com a cadeia de suprimentos da indústria automotiva brasileira, com especial atenção à gestão de risco. Considerando a lacuna identificada na pesquisa, a saber, termos e definições sobre gestão de risco na cadeia de suprimentos ainda não consolidados e diferenças significativas entre pesquisadores, cobertura inadequada sobre as respostas aos riscos de incidentes e por fim, o uso inadequado de métodos empíricos nas pesquisas publicadas (SODHI; SON; TANG, 2012), a metodologia para o presente trabalho será o estudo de caso, uma vez que o mesmo oferece um meio apropriado para a análise aprofundada de práticas emergentes (VOSS et al., 2002). Dados secundários gerados pelo Sindipeças, pela ANFAVEA e por institutos nacionais serão usados na contextualização do estudo de caso, além de entrevistas semiestruturadas realizadas com executivos e especialistas das áreas de gestão de risco e cadeia de suprimentos de uma montadora e de um fornecedor tier 2 instalados no Brasil. Desta forma, espera-se mostrar como é a gestão de risco na cadeia de suprimentos da indústria automotiva brasileira através de um estudo de caso extremo, onde dois exemplares dos chamados elos forte (uma montadora) e fraco (um fornecedor tier 2) da cadeia possam ser comparados com base na teoria existente, a fim de entender seus limites, variáveis e eventuais novos achados.

Análise teórica da interação de CO, CO2 e NH3 com ZnO

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Modelling polymers with side chains: MEH-PPV and P3HT

Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly[2-methoxy-5-(2′-ethyl-hexyloxy)-p-phenylenevinylene] (MEH-PPV) and poly[3-hexylthiophene] (P3HT) in solutions, taking into account the influence of side chains on the polymer conformation. Molecular dynamics and semi-empirical quantum mechanical methods were used for structure optimisation and evaluation of optical properties. The methodology allows to describe structural and optical characteristics of the polymers in a satisfactory way, as well as to evaluate some usual simplifications adopted for modelling these systems. Effective conjugation lengths of 8-14.6 and 21 monomers were obtained for MEH-PPV and P3HT, respectively, in accordance with experimental findings. In addition, anti/syn conformations of these polymers could be predicted based on intrinsic interactions of the lateral branches. © 2013 Copyright Taylor and Francis Group, LLC.

Estrutura eletrônica de materiais orgânicos: moléculas antimalariais de sulfonamidas e anilinoquinolinas

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Extração semi-automática de rodovias em imagens digitais usando técnicas de correlação e o princípio de teste ativo

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A structure-activity relationship (SAR) study of neolignan compounds with anti-schistosomiasis activity

Um conjunto de dezoito compostos de neolignanas com atividade antiesquistossomose foi estudado com o método semi-empírico PM3 e outros métodos teóricos com o intuito de avaliar algumas propriedades (variáveis ou descritores) moleculares selecionadas e correlacioná-las com a atividade biológica. Análise exploratória dos dados (análise de componentes principais, PCA, e análise hierárquica de agrupamentos, HCA), análise discriminante (DA) e o método KNN foram utilizados na obtenção de possíveis correlações entre os descritores calculados e a atividade biológica em questão e na predição da atividade antiesquistossimose de algumas moléculas teste. Os descritores moleculares responsáveis pela separação entre os compostos ativos e inativos foram: energia de hidratação (HE), refratividade molecular (MR) e carga sobre o átomo C19 (Q19). Estes descritores fornecem informações a respeito do tipo de interação que pode ocorrer entre os compostos e seu respectivo receptor biológico. Após a construção do modelo para compostos ativos e inativos, os métodos PCA, HCA, DA e KNN foram empregados em um estudo de predição. Foram estudados 10 novos compostos e somente 5 deles foram classificados como ativos contra esquistossomose.

Simulação computacional e síntese de polímero molecularmente impresso para extração em fase sólida (MISPE) de ciprofloxacina em urina

Pós-graduação em Química - IQ

Previsão da capacidade de carga de estacas escavadas em solo arenoso da região de Araquari-SC

In Geotechnical engineering the foundation projects depend on the bearing capacity and the acceptable displacements. One of the possible ways to predict the bearing capacity of foundations is through semi-empirical statistical methods which correlate in-situ tests (SPT and CPT). The piles breaking loads are defined by the interpretation of the load x head displacement curve and the experimental data acquired through the load test. In this work it is studied the behavior of bored piles executed in the Araquari/SC region, comparing the bearing capacity values predicted by the methods DECOURT & QUARESMA MODIFICADO (1996), AOKI & VELLOSO MODIFICADO MONTEIRO (2000), MILITITISKY E ALVES (1985), DECOURT & QUARESMA (1978), MÉTODO DE AOKI & VELLOSO (1975) e PHILOPANNAT (1986), with the results of the load test, evaluating their differences and discussing parameters that have direct effects on the prediction

Previsão da capacidade de carga de estacas escavadas em solo arenoso da região de Araquari-SC

In Geotechnical engineering the foundation projects depend on the bearing capacity and the acceptable displacements. One of the possible ways to predict the bearing capacity of foundations is through semi-empirical statistical methods which correlate in-situ tests (SPT and CPT). The piles breaking loads are defined by the interpretation of the load x head displacement curve and the experimental data acquired through the load test. In this work it is studied the behavior of bored piles executed in the Araquari/SC region, comparing the bearing capacity values predicted by the methods DECOURT & QUARESMA MODIFICADO (1996), AOKI & VELLOSO MODIFICADO MONTEIRO (2000), MILITITISKY E ALVES (1985), DECOURT & QUARESMA (1978), MÉTODO DE AOKI & VELLOSO (1975) e PHILOPANNAT (1986), with the results of the load test, evaluating their differences and discussing parameters that have direct effects on the prediction

Experimental study of the He stopping power into Al2O3 films

In the present work, we report experimental results of He stopping power into Al2O3 films by using both transmission and Rutherford backscattering techniques. We have performed measurements along a wide energy range, from 60 to 3000 key, covering the maximum stopping range. The results of this work are compared with previously published dap-, showing a good agreement for the high-energy range, but evidencing discrepancies in the low-energy region. The existing theories follow the same tendency: good theoretical-experimental agreement for higher energies, but they failed to reproduce previous and present results in the low energy regime. On the other hand it is interesting to note that the semi-empirical SRIM code reproduces quite well the present data. (C) 2012 Elsevier B.V. All rights reserved.

Effect of a propeller duct on AUV maneuverability

A number of autonomous underwater vehicles, AUV, are equipped with commercial ducted propellers, most of them produced originally for the remote operated vehicle, ROV, industry. However, AUVs and ROVs are supposed to work quite differently since the ROV operates in almost the bollard pull condition, while the AUV works at larger cruising speeds. Moreover, they can have an influence in the maneuverability of AUV due to the lift the duct generates in the most distant place of the vehicle's center of mass. In this work, it is proposed the modeling of the hydrodynamic forces and moment on a duct propeller according to a numerical (CFD) simulation, and analytical and semi-empirical, ASE, approaches. Predicted values are compared to experimental results produced in a towing tank. Results confirm the advantages of the symbiosis between CFD and ASE methods for modeling the influence of the propeller duct in the AUV maneuverability. (C) 2012 Elsevier Ltd. All rights reserved.

Perfomance of methods for estimating reference evapotranspiration in the municipalities of Frederico Westphalen and Palmeira das Missoes, State of Rio Grande do Sul, Brazil

The estimation of reference evapotranspiration (ETo), used in water balance, allows to determine soil water content, assisting on irrigation management. The present study aimed to compare simple ETo estimating methods with the Penman-Monteith (FAO), in the folowing time scales: daily, 5, 10, 15 and 30 days and monthly in the counties of Frederico Westphalen and Palmeira das Missoes, in the Rio Grande do Sul state, Brazil. The methods tested had their efficiency improved by increasing the time scale of analysis, keeping the same performance for both locations. The highest and lowest ETo values occurred in December and June, respectively. Most methods underestimated ETo. For any of the time scales Makking and Radiaton FAO24 methods can replace the Penman-Monteith for estimating ETo.