16 resultados para RDF
em Repositório Institucional UNESP - Universidade Estadual Paulista "Julio de Mesquita Filho"
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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There were detected variations of chlorophylls a and b during the senescence leaves period of Caryocar brasiliense Camb in the Corumbatai cerrado vegetation, State of São Paulo. The highest peak of total chlorophylls a and b contents was registered after the maximum leaves expansion, while the lowest peak it was obtained at leaves abcision. The chlorophylls a and b variations can be explained as a function of a chlorophyll a variation content. The phenological events studied (flowering and fruiting time, leaf fall and sprouting) showed a marked periodicity during the year. Flowering and fruiting time have a similar peak both in the wet season (september to february). Leaves fall occurred in the dry season with the peak in August.
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Aim. By taking nursing as a human relationships activity, in spite of its strong technical-scientific features, this article reflects on the phenomenological method as one of the ways to develop ail investigation and acquire knowledge of the topic.Rationale. Based on Husserl's phenomenology, which is opposed to the way of doing science based on the laws that regulate the physics and mathematics, the article introduces Merleau Ponty's existential phenomenology as the theoretical foundation for the method it proposes. My existential conceptions-people as historic beings inserted in a world over which they act but which, in its turn, determines them; the human perception as reference for our way of being in the world; the space-time structure of perception-these are the key concepts that have led to the elaboration of ail approach to phenomenological research.Proposal of a methodology. Steps are proposed for such ail approach, namely phenomenological description, reduction and analysis. These lead to the building up of ideographic and nomothetic analyses, thus unveiling and describing general truths about the phenomenon studied. Finally, the possibilities for applying the methodology to nursing research are discussed, illustrated by my research into student nurses' perspectives on working oil an isolation ward.
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Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.
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Litter production was measured for two years (november 1986 to october 1988) in a 29 year -old Pinus elliottii var. elliottii stand in differents resin treatments. Needle production comprised 9 to 93% of total litter fall, while the other categories (branches, barks, seeds and cones) were not significant. Maximum litterfall occurred in march to may 1987 (autumn) and the minimum was in august 1988 (winter) for all treatments and the control. No relationship appeared between annual litterfall and environmental factors, although there was a tendence to exhibit two periods of production: one in summer and other in winter. The results showed that in two years of resin extraction was not sufficient in interfering the litter fall and consequently the productivity.
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Annual and monthly quantities of nutrients wich returned to the soil through litter fall in Pinus elliottii Engelm. var. elliottii stand were estimated durint a two years period, in Experimental Station of Mogi-Guacu, SP. From the trees of the stand was extracted oleoresin according two differents techniques and control. The annual average of nutrients that returned to the soil was 72.2 Kg/ha, in following order: N > Ca > K > Mg > P. No relationship appeared between nutrient concentrations plus quantities when they were compared with oleoresin yields treatments and control. The differences in annual quantities were possibly due to climatic factors. The soil profile showed short concentrations in nutrient contents. Thus, the forest may be suffering by nutrient deficiences.
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High efficiency gas turbine based systems, utility deregulation and more stringent environmental regulations strongly favor the use of natural gas over coal and other solid fuels in new electricity generators. Solid fuels could continue to compete, however, if a low cost gasifier fed by low cost feedstocks can be coupled with a gas turbine system. We examine on-site gasification of coal with other domestic fuels in an indirectly heated gasifier as a strategy to lower the costs of solid fuel systems. The systematics of gaseous pyrolysis yields assembled with the help of thermal measurement data and molecular models suggests blending carbonaceous fuels such as coal, coke or char with oxygenated fuels such as biomass, RDF, MSW, or dried sewage sludge. Such solid fuel blending can, with the help of inexpensive catalysts, achieve an optimum balance of volatiles, heating values and residual char thus reducing the technical demands upon the gasifier. Such simplifications should lower capital and operating costs of the gasifier to the mutual benefit of both solid fuel communities.
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Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.
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Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The O⋯H average distance and the C-H⋯O angle obtained are characteristic of weak hydrogen bonds.
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Pós-graduação em Ciência da Informação - FFC
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Pós-graduação em Ciência da Computação - IBILCE
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The reverse Monte Carlo (RMC) method generates sets of points in space which yield radial distribution functions (RDFS) that approximate those of the system of interest. Such sets of configurations should, in principle, be sufficient to determine the structural properties of the system. In this work we apply the RMC technique to fluids of hard diatomic molecules. The experimental RDFs of the hard-dimer fluid were generated by the conventional MC method and used as input in the RMC simulations. Our results indicate that the RMC method is only satisfactory in determining the local structure of the fluid studied by means of only mono-variable RDF. Also we suggest that the use of multi-variable RDFs would improve the technique significantly. However, the accuracy of the method turned out to be very sensitive to the variance of the input experimental RDF. © 1995.