148 resultados para Simulated Annealing Calculations


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The performance of advanced electronic ceramics is directly related to the synthesis route employed. Sol-gel methods are widely used for this purpose. However, the physicochemical intermediate steps are still not well understood. Better understanding and control of these processes can improve the final quality of samples. In this work, we studied theoretically the formation of metal complexes between citric acid and lithium or barium metal cations with different citric acid/metal proportions, using Density Functional Theory electronic structure calculations. Infrared and Raman scattering spectra were simulated for the more stable geometric configurations. Using this methodology, we identified some features of complexes formed in the synthesis process. Our results show that the complexes can be distinguished by changes in the bands assigned to C=O, COH-, and COO- group vibrations. An estimate of the most stable complexes is made based on total energy.

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This experiment evaluated temperament, vaginal temperature, and plasma cortisol in beef cows from wolf-naive and wolf-experienced origins that were subjected to a simulated wolf encounter. Multiparous, pregnant, nonlactating Angus-crossbreed cows from the Eastern Oregon Agricultural Research Center located near Burns, OR (CON; n = 50), and from a commercial operation near Council, ID (WLF; n = 50), were used. To date, grey wolves are not present around Burns, OR, and thus CON were naive to wolves. Conversely, wolves are present around Council, ID, and WLF cows were selected from a herd that had experienced multiple confirmed wolf-predation episodes from 2008 to 2012. Following a 50-d commingling and adaptation period, CON and WLF cows were ranked by temperament, BW, and BCS and allocated to 5 groups (d 0; 10 CON and 10 WLF cows/group). Groups were individually subjected to the experimental procedures on d 2 (n = 3) and d 3 (n = 2). Before the simulated wolf encounter, cow temperament was assessed and blood samples and vaginal temperatures (using intravaginal data loggers) were collected (presimulation assessments). Cows were then sorted by origin, moved to 2 adjacent drylot pens (10 WLF and 10 CON cows/pen), and subjected to a simulated wolf encounter event for 20 min, which consisted of 1) cotton plugs saturated with wolf urine attached to the drylot fence, 2) continuous reproduction of wolf howls, and 3) 3 leashed dogs that were walked along the fence perimeter. Thereafter, WLF and CON cows were commingled and returned to the handling facility for postsimulation assessments, which were conducted immediately after exposure to wolf-urine-saturated cotton plugs, wolf howl reproduction, and 20-s exposure to the 3 dogs while being restrained in a squeeze chute. Chute score, temperament score, and plasma cortisol concentration increased (P <= 0.01) from pre- to postsimulation assessment in WLF but did not change in CON cows (P >= 0.19). Exit velocity decreased (P = 0.01) from pre-to postsimulation assessment in CON but did not change (P = 0.79) in WLF cows. In addition, WLF cows had a greater (P = 0.03) increase in temperature from pre-to postsimulation assessments compared with CON cows. In conclusion, the simulated wolf encounter increased excitability and fear-related physiological stress responses in cows that originated from a wolf-experienced herd but not in cows that originated from a wolf-naive herd.

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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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Objective: The aim of this study was to evaluate the effect of carbohydrate or glutamine supplementation, or a combination of the two, on the immune system and inflammatory parameters after exercise in simulated hypoxic conditions at 4500 m.Methods: Nine men underwent three sessions of exercise at 70% VO2(peak) until exhaustion as follows: 1) hypoxia with a placebo; 2) hypoxia with 8% maltodextrin (200 mL/20 min) during exercise and for 2 h after; and 3) hypoxia after 6 d of glutamine supplementation (20 g/d) and supplementation with 8% maltodextrin (200 mL/20 min) during exercise and for 2 h after. All procedures were randomized and double blind. Blood was collected at rest, immediately before exercise, after the completion of exercise, and 2 h after recovery. Glutamine, cortisol, cytokines, glucose, heat shock protein-70, and erythropoietin were measured in serum, and the cytokine production from lymphocytes was measured.Results: Erythropoietin and interleukin (IL)-6 increased after exercise in the hypoxia group compared with baseline. IL-6 was higher in the hypoxia group than pre-exercise after exercise and after 2 h recovery. Cortisol did not change, whereas glucose was elevated post-exercise in the three groups compared with baseline and pre-exercise. Glutamine increased in the hypoxia + carbohydrate + glutamine group after exercise compared with baseline. Heat shock protein-70 increased post-exercise compared with baseline and pre-exercise and after recovery compared with pre-exercise, in the hypoxia carbohydrate group. No difference was observed in IL-2 and IL-6 production from lymphocytes. IL-4 was reduced in the supplemented groups.Conclusion: Carbohydrate or glutamine supplementation shifts the T helper (Th)1/Th2 balance toward Th1 responses after exercise at a simulated altitude of 4500 m. The nutritional strategies increased in IL-6, suggesting an important anti-inflammatory effect. (C) 2014 Elsevier Inc. All rights reserved.

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

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Azo dyes are extensively used for coloring textiles, paper, food, leather, drink, pharmaceutical products, cosmetics and inks. The textile industry consumes the largest amount of azo dyes, and it is estimated that approximately 10 - 15% of dyes used for coloring textiles might be lost in waste streams. Almost all azo dyes are synthetic and resist biodegradation, however, they can be readly reduced by a number of chemical and biological reducing systems. Biological treatment is advantageous over physical and chemical method as result of its low cost and little disturbance to the environment. This research focuses on the utilization of Aspergillus oryzae, to remove some kinds of azo dyes from aqueous solutions. The fungi, physically induced in its paramorphogenic form (called, pellets), were used in the dyes biosorption studies with both non autoclave and autoclaved hyphas, at differents pH values. Thus the goals are the removal of dyes by biosorption and the decrease of its toxicity.

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In this work we have developed an apparatus in order to study the capture of asteroids by planets surrounded by a gas envelope during y-by, to do this we have brought an innovation by using a hydrodynamical gas. We began such project by studying particles trajectories with a code based on the analytical gas. After being used to this model we have started a process to elaborate a code which uses the gas in a numerical way. The hydrodynamical gas is described by equations which are not solved analytically. Therefore, it was used an algorithm able to model the gas by keeping all information of the gas in cells. Thus we have made a code to read such cell`s information and then to solve all calculations. Once this process is done, the program inform us all date about the simulated trajectories

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MgTiO3 (MTO) thin films were prepared by the polymeric precursor method with posterior spin-coating deposition. The films were deposited on Pt(111)/Ti/SiO2/Si(100) substrates and heat treated at 350 °C for 2 h and then heat treated at 400, 450, 500, 550, 600, 650 and 700 °C for 2 h. The degree of structural order−disorder, optical properties, and morphology of the MTO thin films were investigated by X-ray diffraction (XRD), micro-Raman spectroscopy (MR), ultraviolet− visible (UV−vis) absorption spectroscopy, photoluminescence (PL) measurements, and field-emission gun scanning electron microscopy (FEG-SEM) to investigate the morphology. XRD revealed that an increase in the annealing temperature resulted in a structural organization of MTO thin films. First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and disordered asymmetric models. The electronic properties were analyzed, and the relevance of the present theoretical and experimental results was discussed in the light of PL behavior. The presence of localized electronic levels and a charge gradient in the band gap due to a break in the symmetry are responsible for the PL in disordered MTO lattice.

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The reaction of [Pd{dmba}(l-N3)]2 (dmba = N,N-dimethylbenzylamine) with 1-(2-fluorophenyl)-3-(4- nitrophenyl)triazenido (L1 ) or 1,3-bis(4-nitrophenyl)triazenido (L2 ) anions, in methanol, and subsequent treatment with pyridine (py) allows the preparation of the corresponding cyclopalladated compounds [Pd(dmba)(L1 )(py)] (1) and [Pd(dmba)(L2 )(py)]py (2). The acentric mononuclear entities of (1) and (2) are connected by weak intermolecular non-classical CAHC hydrogen bonds, which results in 2-D arrangements by translation, along the [1 0 0] and [0 01] crystallographic directions, respectively.

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Aims: To evaluate the filling of simulated lateral canals with gutta-percha or Resilon when using thermomechanical compaction. Setting and Design: Forty-five human single-rooted teeth were subjected to tooth decalcification and clearing. Materials and Methods: After root canal preparation, artificial lateral canals were made at 2, 5, and 8 mm from the working length (WL), corresponding to the apical, middle, and cervical thirds, respectively. The specimens were divided (n = 15) according to the filling material: Dentsply gutta-percha (GD), Odous gutta-percha (GO), and Resilon cones (RE). Root canals were obturated by thermomechanical compaction using a #45 compactor and no sealer. Lateral canals were analyzed by digital radiography and digital images after tooth decalcification and clearing using the Image Tool software. Statistical Analysis Used: Data were subjected to the Kruskal-Wallis and Dunn tests at 5% significance. Results: In the coronal third, RE and GO presented more filling ability than GD (P < 0.05). In the middle and apical thirds, RE presented the best results. Conclusions: Resilon demonstrated filling ability as material for root canal obturation by using thermomechanical compaction.

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)