219 resultados para Calculated Partial Charges
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We obtain the exact classical algebra obeyed by the conserved non-local charges in bosonic non-linear sigma models. Part of the computation is specialized for a symmetry group O(N). As it turns out the algebra corresponds to a cubic deformation of the Kac-Moody algebra. We generalize the results for the presence of a Wess-Zumino term. The algebra is very similar to the previous one, now containing a calculable correction of order one unit lower. The relation with Yangians and the role of the results in the context of Lie-Poisson algebras are also discussed.
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Meat production by goats has become an important livestock enterprise in several parts of the world. Nonetheless, energy and protein requirements of meat goats have not been defined thoroughly. The objective of this study was to determine the energy and protein requirements for maintenance and growth of 34 3/4 Boer x 1/4 Saanen crossbred, intact male kids (20.5 +/- 0.24 kg of initial BW). The baseline group was 7 randomly selected kids, averaging 21.2 +/- 0.36 kg of BW. An intermediate group consisted of 6 randomly selected kids, fed for ad libitum intake, that were slaughtered when they reached an average BW of 28.2 +/- 0.39 kg. The remaining kids (n = 21) were allocated randomly on d 0 to 3 levels of DMI (treatments were ad libitum or restricted to 70 or 40% of the ad libitum intake) within 7 slaughter groups. A slaughter group contained 1 kid from each treatment, and kids were slaughtered when the ad libitum treatment kid reached 35 kg of BW. Individual body components (head plus feet, hide, internal organs plus blood, and carcass) were weighed, ground, mixed, and subsampled for chemical analyses. Initial body composition was determined using equations developed from the composition of the baseline kids. The calculated daily maintenance requirement for NE was 77.3 +/- 1.05 kcal/kg(0.75) of empty BW (EBW) or 67.4 +/- 1.04 kcal/kg(0.75) of shrunk BW. The daily ME requirement for maintenance (118.1 kcal/g(0.75) of EBW or 103.0 kcal/kg(0.75) of shrunk BW) was calculated by iteration, assuming that the heat produced was equal to the ME intake at maintenance. The partial efficiency of use of ME for NE below maintenance was 0.65. A value of 2.44 +/- 0.4 g of net protein/kg(0.75) of EBW for daily maintenance was determined. Net energy requirements for growth ranged from 2.55 to 3.0 Mcal/kg of EBW gain at 20 and 35 kg of BW, and net protein requirements for growth ranged from 178.8 to 185.2 g/kg of EBW gain. These results suggest that NE and net protein requirements for growing meat goats exceed the requirements previously published for dairy goats. Moreover, results from this study suggest that the N requirement for maintenance for growing goats is greater than the established recommendations.
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Objective: To determine the effects of storage of arterial and venous blood samples in ice water on blood gas and acid-base measurements.Design: Prospective, in vitro, laboratory study.Setting: School of veterinary medicine.Subjects: Six healthy dogs.Measurements and main results: Baseline measurements of partial pressure of oxygen (PO2), partial pressure of carbon dioxide (PCO2), pH, hemoglobin concentration (tHb), oxyhemoglobin saturation, and oxygen content (ContO(2)) were made. Bicarbonate (HCO3) and standard base excess (SBE) were calculated. Arterial and venous blood samples were separated into 1 and 3 mL samples, anaerobically transferred into 3 mL plastic syringes, and stored in ice water for 6 hours. Measurements were repeated at 15, 30 minutes, and 1, 2, 4, and 6 hours after baseline measurements. Arterial (a) PO2 increased significantly from baseline after 30 minutes of storage in the 1 mL samples and after 2 hours in the 3 mL samples. Venous (v) PO2 was significantly increased from baseline after 4 hours in the 1 mL samples and after 6 hours in the 3 mL samples. The pHa significantly decreased after 2 hours of storage in the 1 mL samples and after 4 hours in the 3 mL samples. In both the 1 and 3 mL samples, pHv decreased significantly only after 6 hours. Neither the arterial nor the venous PCO2 values changed significantly in the 1 mL samples and increased only after 6 hours in the 3 mL samples. No significant changes in tHb, ContO(2), SBE, or HCO3 were detected.Conclusions: the PO2 of arterial and venous blood increased significantly when samples were stored in plastic syringes in ice water. These increases are attributable to the diffusion of oxygen from and through the plastic of the syringe into the blood, which occurred at a rate that exceeded metabolic consumption of oxygen by the nucleated cells.
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The compound [Pd(dmba)(NCO)(imz)] (dmba = N,N-dimethylbenzilamine; NCO = cyanate; imz = imidazole) was studied through experimental and theoretical methods. The complex was synthesized and characterized by IR and NMR spectroscopy. To an appropriate representation of the molecular environment, Gaussian basis sets for the constituent atoms of the compound were built and, after adequate supplementation with polarization and diffuse functions, they were used to study the molecule. Calculations of electronic and vibrational structure of two possible isomers were carried out, showing that the compound, which contains the NCO GROUP trans to the Pd-C bond, is 4.29 kcal/mol more stable than the analogous one, where the imz ligand is trans to the Pd-C bond. The calculated molecular parameters, bond distances, and bond angles showed that the geometry around the metallic center is square-planar with the cyanate being linear. The theoretical infrared spectrum of C(1) symmetry (electronic state (1)A) is in accordance with the experimental one. It also verified the contribution of Pd (4d(xz) + 4d(yz)) and Pd (4d(xy)) in the HOMO and LUMO orbitals, respectively. (c) 2006 Elsevier B.V. All rights reserved.
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This study includes Ca-PZT in the morphotropic phase boundary, MPB process combining the Pechini method, (ZT) and the Partial oxalate method (Ca-PZT) by obtaining single phase particles of ZT phase with a high specific surface area (similar to 110 m(2)/g at 550 degrees C) and narrow particle size distribution. Lead and calcium oxalates were precipitated onto the ZT particle surface and reacted to a solid state interface ZT/Ca-PZT/PbO-CaO. A deviation of a coexistence region from F-T- and F-R-phases to F-R-phase (Zr rich region) was observed. Strong surface area reduction occurs by Ca-PZT crystallization at about 700 degreesC, and demonstrated high sinterability (2.40 m(2)/g - 350 nm) with apparent densities near to 99.9%. Different processing methods did not demonstrate superior results. Studies of calcined powder shows a high sinterability of powder calcined 3 h at 700 degrees C and sintered 3 h at 1000 degreesC coming up to 99.8% of relative density. (C) 2001 Kluwer Academic Publishers.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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The present study describes a methodology of dosage of glycerol kinase (GK) from baker's yeast. The standardization of the activity of the glycerol kinase from baker's yeast was accomplished using the diluted enzymatic preparation containing glycerol phosphate oxidase (GPO) and glycerol kinase. The mixture was incubated at 60 degrees C by 15 min and the reaction was stopped by the SDS solution addition. A first set of experiments was carried out in order to investigate the individual effect of temperature (7), pH and substrate concentration (S), on GK activity and stability. The pH and temperature stability tests showed that the enzyme presented a high stability to pH 6.0-8.0 and the thermal stability were completely maintained up to 50 degrees C during 1 h. The K(m) of the enzyme for glycerol was calculated to be 2 mM and V(max) to be 1.15 U/mL. In addition, modeling and optimization of reaction conditions was attempted by response surface methodology (RSM). Higher activity values will be attained at temperatures between 52 and 56 degrees C, pH around 10.2-10.5 and substrate concentrations from 150 to 170 mM.This low cost method for glycerol kinase dosage in a sequence of reactions is of great importance for many industries, like food, sugar and alcohol. RSM showed to be an adequate approach for modeling the reaction and optimization of reaction conditions to maximize glycerol kinase activity. (C) 2007 Elsevier B.V. All rights reserved.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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The excess enthalpy of mixing of DMF-water was measured at 25° C in the 0-1 molar fraction range. The maximum of heat is developed for a 0.33 DMF molar fraction. The excess partial molar and other excess quantities were also calculated for the DMF-water system at 25° C. The results suggest a strong interaction between DMF and water. © 1983.