157 resultados para Desorption
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Pós-graduação em Química - IQ
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Pós-graduação em Medicina Veterinária - FMVZ
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Pós-graduação em Química - IQ
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In this study, modifications of alumina surface with of alkaline earth metal oxides were studied, using the polymeric precursor method. The modified compounds were characterized by X-ray diffraction, nitrogen adsorption-desorption and scanning electron microscopy. The catalytical properties of these new catalysts were evaluated for the transesterification reaction of babassu oil. It is observed that the transesterification reaction of babassu oil with methanol was successfully carried out using the modified alumina samples.
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Phosphorus is one of the limiting nutrients for sugarcane development in Brazilian soils. The spatial variability of this nutrient is great, defined by the properties that control its adsorption and desorption reactions. Spatial estimates to characterize this variability are based on geostatistical interpolation. However, inherent uncertainties in the procedure of these estimates are related to the variability structure of the property under study and the sample configuration of the area. Thus, the assessment of the uncertainty of estimates associated with the spatial distribution of available P (Plabile) is decisive to optimize the use of phosphate fertilizers. The purpose of this study was to evaluate the performance of sequential Gaussian simulation (sGs) and ordinary kriging (OK) in the modeling of uncertainty in available P estimates. A sampling grid with 626 points was established in a 200-ha experimental sugarcane field in Tabapuã, São Paulo State. The sGs algorithm generated 200 realizations. The sGs realizations reproduced the statistics and the distribution of the sample data. The G statistic (0.81) indicated good agreement between the values of simulated and observed fractions. The sGs realizations preserved the spatial variability of Plabile without the smoothing effect of the OK map. The accuracy in the reproduction of the variogram of the sample data obtained by the sGs realizations was on average 240 times higher than that obtained by OK. The uncertainty map, obtained by OK, showed less variation in the study area than that obtained by sGs. Thus, the evaluation of uncertainties by sGs was more informative and can be used to define and delimit specific management areas more precisely.
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Pós-graduação em Química - IQ
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Based on extensive Monte Carlo simulations and analytical considerations we study the electrostatically driven adsorption of flexible polyelectrolyte chains onto charged Janus nanospheres. These net-neutral colloids are composed of two equally but oppositely charged hemispheres. The critical binding conditions for polyelectrolyte chains are analysed as function of the radius of the Janus particle and its surface charge density, as well as the salt concentration in the ambient solution. Specifically for the adsorption of finite-length polyelectrolyte chains onto Janus nanoparticles, we demonstrate that the critical adsorption conditions drastically differ when the size of the Janus particle or the screening length of the electrolyte are varied. We compare the scaling laws obtained for the adsorption-desorption threshold to the known results for uniformly charged spherical particles, observing significant disparities. We also contrast the changes to the polyelectrolyte chain conformations close to the surface of the Janus nanoparticles as compared to those for simple spherical particles. Finally, we discuss experimentally relevant physicochemical systems for which our simulations results may become important. In particular, we observe similar trends with polyelectrolyte complexation with oppositely but heterogeneously charged proteins.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Pós-graduação em Química - IQ
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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In materials science, the search for technological improvements have become one of the main subject of study of researchers. This is especially true in the case of materials with reduced sizes, in the nanometer scale. Important phenomena to be studied in these cases are the desorption and adsorption on two-dimensional materials, such as graphene. These phenomena are of great importance in the study of interactions between organic films, synthesis or catalysis of reactions on surfaces and even in the creation of nanoscale devices [1, 2, 3, 4]. Between the most important topics related to these phenomena are the storage of gases in low-dimensional systems and the study of nanostructured fuel cells or batteries. In this context we used two different parametrizations for the reactive force field ReaxFF to study the potential barriers and reaction barriers of our system. First we made a study about the Reaction Barriers and Energy Barriers for bonds between graphene and the following atoms: sulfur, fluorine, hydrogen, nitrogen and oxygen. It is important to have this information in order to make it possible to understand how these atoms react with the graphene sheet. Subsequently, we calculate reaction barriers for mixed structures where fluorine is a fixed element bonded to graphene and other element is simultaneously bonded to graphene. This other element (N, O, H or S) is varied in its possible relative positions (ortho, meta and para in relation to fluorine in either: the same side and in the opposite side of the graphene membrane)