167 resultados para ab initio quantum chemical method and calculations


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We consider the dynamics of a system of interacting spins described by the Ginzburg-Landau Hamiltonian. The method used is Zwanzig's version of the projection-operator method, in contrast to previous derivations in which we used Mori's version of this method. It is proved that both methods produce the same answer for the Green's function. We also make contact between the projection-operator method and critical dynamics.

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Buffalo meat production has been arising interest breeder and emerges as alternative to consumer, more and more demanding of the quality products. Thus, this research was conducted to study the chemical composition and tenderness of Longissimus dorsi muscle from 10 non-castrated Murrah buffaloes slaughtered at different weights. The research was carried in feedlot of School of Veterinary Medicine and Animal Science of the São Paulo State University, Botucatu, São Paulo, Brazil. Animals were divided in two groups, received diet ad libitum and slaughtered when reached 450 and 500 kg of live weight. The experiment design was completely randomized, with five repetitions to each treatment. Meat sample from Longissimus dorsi muscle, taken between 12(th) and 13(th) ribs, were carried analysis of moisture, crude protein, fat, ash, Longissimus muscle area (LMA), fat thickness (FT), marbling, calorie and tenderness. It did not have significant difference between the groups. Average values at of 76.0; 20.7; 2.1 and 1.2 of moisture, crude protein, fat and ash respectively, were obtained. Calorie, tenderness, LMA, FT and marbling were obtained at average values of 132 kca1/100g; 3.94 kgf; 34.2 cm(2); 5.9 mm and 2 points, respectively. Values obtained for tenderness are similar in the literature and has been proving that buffalo meat is tender (< 5kgf). Positive correlation was observed between the protein percentage and the shear force of the meat. The buffalo meat is excellent alternative source of red protein of high biological value to feeding of Brazilian consumers.

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Clove basil (Ocimum gratissimum) extracts were obtained with supercritical CO2. Clove basil was cultivated using 0, 4, 8 and 12 kg/m(2) of organic fertilizer and was harvested in four seasons: winter, spring, summer and autumn, in the Southern Hemisphere. The extracts' global yields were determined at 40C and 150 bar for samples from all cultivation conditions and harvesting seasons. For selected samples, the extracts' global yields at 40C were determined for pressures of 100, 150, 200, 250 and 300 bar. The extracts were analyzed by gas chromatography-flame ionization detector. Antioxidant activity (AA) was assessed using the coupled reaction of beta-caroteneand linolenic acid. The extracts' global yields varied from 0.91 to 1.79% (dry basis), and the AAs varied from 62 to 84% compared with the control beta-carotene. Eugenol and beta-selinene were the major compounds. The relative proportion of eugenol varied from 35 to 60%, while the content of beta-selinene remained approximately constant (11.5-14.1%, area). The other substances quantified in the extracts were 1,8 cineole, trans-caryophyllene and alpha-selinene.

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In this work, zirconium titanate doped with 0. 1, 0.2, and 0.4 mole% of tin, chromium and vanadium was synthesized by the polymeric precursors method and characterized by thermal analysis (TG/DTA), X-ray diffraction (XRD), nitrogen adsorption and scanning electronic microscopy (SEM). The powder presented two mass losses attributed to the exit of water and to the pyrolysis of the organic material. The surface area reduction observed from 500 degrees C indicates the beginning of the sintering process. All the dopants led to changes in the lattice parameters and to the decrease of both crystallite size and particle size. (c) 2005 Elsevier B.V. All rights reserved.

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Highly (100) oriented Pb0.8Ba0.2TiO3/LaNiO3 structures were grown on LaAlO3(100) substrates by using a wet, soft chemical method and crystallized by the microwave oven technique. The Au/PBT/LaNiO3/LaAlO3 capacitor shows a hysteresis loop with remnant polarization, P-r, of 15 muC/cm(2), and coercive field, E-c, of 47 kV/cm at an applied voltage of 3 V, along with a dielectric constant over 1800. Atomic force microscopy showed that Pb0.8Ba0.2TiO3 is composed of large grains about 300 nm. The experimental results demonstrated that the microwave preparation is rapid, clean, and energy efficient. Therefore, we demonstrated that the combination of the soft chemical method with the microwave process is a promising technique to grow highly oriented thin films with excellent dielectric and ferroelectric properties, which can be used in various integrated device applications. (C) 2004 American Institute of Physics.

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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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Forage plants, particularly the Brachiaria genus, are the main source of nutrients for cattle and are at times the only feed offered. The concentration of elements in the plant is related to the soil, fertilization, climate, season, variety, and cultural practices. An experiment on dystrophic Red-Yellow Latosol soil in Aracatuba, São Paulo was performed to evaluate the effects of the doses and sources of nitrogen fertilizers on the chemical properties of the soil and the dry matter yield of the grass Brachiaria brizantha cv. Xaraes. A randomized block design was employed involving three replicates in a 3 x 3 factorial, with three doses (100, 200 and 400 kg ha(-1) year(-1)) and three sources (Ajifer (R) L40, ammonium sulfate and urea) of nitrogen and a control treatment without nitrogen (zero). The greatest effects on the chemical properties of the soil as a function of nitrogen fertilization in the Xaraes grass were observed in the topsoil. The use of Ajifer (R) L40 and ammonium sulfate as sources of nitrogen had similar effects, with an increase in the sulfur content and a reduction in the soil pH at the superficial layer. The use of the fertilizers Ajifer (R) L40, ammonium sulfate and urea did not affect the micronutrient contents, except for Fe and Mn, and did not alter the sodium concentration or electrical conductivity of the soil. The dry matter yield of Xaraes grass was similar for all three nitrogen sources.

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A selection of commercially available disinfectants, sanitizers and water sanitizers based on iodophor, quaternary ammonium compounds (QACs) and phenolic compounds were tested for their activity against a phage type 4 strain of Salmonella serotype Enteritidis in the presence of a variety of organic materials. In general the phenolic preparations were the most effective followed by the QACs and the iodophors. They were all inactivated to different degrees by chick fluff, chicken faeces, feed and wood shavings. The inactivation was greatest when Salmonella organisms were pre-dried in feed. Under these conditions formaldehyde and glutaraldehyde were still active. There was some evidence that induced resistance to stress conditions including culture at 42°C and anaerobic culture increased resistance to one of the water sanitizers.

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An experiment was conducted to study the effects of liming and drying method on Ca nutrition, fungus infection and aflatoxin production potential on peanut (Arachis hypogea) grains. Peanut cv. Botutatu was grown in the absence or presence of liming to raise the base saturation of the soil from 20 to 56%. Calcium contents of the soil were increased from 5.5 to 14.6 mmol((c))kg-1 and pH from 4.2 to 4.9. After harvest, plants and pods were dried in (1) shade, (2) field down to 100 g water kg-1 (3) field down to 250 g water kg-1 and transferred to a forced-air oven at 30°C, (4) field down to 360 g water kg-1 and transferred to a forced-air oven at 30°C. Calcium contents were analyzed in the grains, pericarps and seed coats. The incidence of Aspergillus spp., Penicillium spp., Rhizopus spp. and potential aflatoxin production in vitro were evaluated, as well as the seed coat thickness. The seed coat was thicker when peanut was grown in the presence of lime, leading to a decrease in seed infection by Aspergillus spp. and Penicillium spp. When plants were dried in shade, the growth of aflatoxinogenic fungi was independent of liming. However, in plants dried in the field or field + oven, the development of these fungi was decreased and even suppressed when the Ca content of the seed coat was increased from 2.2 to 5.5 g kg-1.

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The present work aimed to verify the early rooting development and the root production in rosemary's (Rosmarinus officinalis L.) cuttings under the influence of treatments with sythetics auxins, boric acid and collecting time. The branches were collected at the end of the season and the stakes were prepared and placed into solutions containing NAA or IBA (25, 50, 75 and 100 pppm) without and with boric acid and then removed to a chamber of nebulization (all experimental work). In all the experimentes, the branches were collected after 30 days, the mean number of rooted cuttings was calculated, along with the mean number of roots per stakes and the dry weight of roots. The end of winter outstood as the best season for all analysed parameters.

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This work presents an investigation into the use of the finite element method and artificial neural networks in the identification of defects in industrial plants metallic tubes, due to the aggressive actions of the fluids contained by them, and/or atmospheric agents. The methodology used in this study consists of simulating a very large number of defects in a metallic tube, using the finite element method. Both variations in width and height of the defects are considered. Then, the obtained results are used to generate a set of vectors for the training of a perceptron multilayer artificial neural network. Finally, the obtained neural network is used to classify a group of new defects, simulated by the finite element method, but that do not belong to the original dataset. The reached results demonstrate the efficiency of the proposed approach, and encourage future works on this subject.