904 resultados para Quad-Tree decomposition
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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omeprazole is a substituted benzimidazole which suppresses gastric-acid secretion by means of H+, K+-ATPase inhibition. It is an optically active drug with the sulfur of the sulfoxide being the chiral center. This pro-drug can be easily converted into its respective sulfenamide at low pH. In this work, omeprazole has been studied in relation to racemization barrier and decomposition reaction. Quantum chemistry coupled to PCA chemometric method were used to find all minimum energy structures. Conformational analysis and calculation of racemization barriers were carried out by PM3 semiempirical method (Gaussian 98). The average racemization energy barrier for all minimum energy structures (43.56 kcal mol(-1)) can be related to the velocity constant in Eyring's equation. The enormous half-life time at 100 degrees C (9.04 x 10(4) years) indicates that the process cannot be observed in human time scale. on the other hand, the difference of free energy change (Delta(Delta G) = -266.78 kcal mol(-1)) for the decomposition reaction shows that the process is favorable to the sulfenamide formation. The highly negative Delta(Delta G) obtained for the decomposition reaction shows that this process is extremely exothermic. This result explains why omeprazole decomposes and does not racemize. (C) 2008 Wiley Periodicals, Inc.
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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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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A prescription for computing the propagator for D-dimensional higher-derivative gravity theories, based on the Barnes-Rivers operators, is presented. A systematic study of the tree-level unitarity of these theories is developed and the agreement of their linearized versions with Newton's law is investigated by computing the corresponding effective nonrelativistic potential. Three-dimensional quadratic gravity with a gravitational Chern-Simons term is also analyzed. A discussion on the issue of light bending within the framework of both D-dimensional quadratic gravity and three-dimensional quadratic gravity with a Chern-Simons term is provided as well. (C) 2002 American Institute of Physics.
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An algorithm for computing the propagator for three-dimensional quadratic gravity with a gravitational Chern-Simons term, based on an extension of the three-dimensional Barnes-Rivers operators, is proposed. A systematic study of the tree-level unitarity of this theory is developed and its agreement with Newton's law is investigated by computing the effective nonrelativistic potential. (C) 2000 Elsevier B.V. B.V. All rights reserved.
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Massive particles of spin 0 and 1 violate the equivalence principle (EP) at the tree level. on the other hand, if these particles are massless, they agree with the EP, which leads us to conjecture that from a semiclassical viewpoint massless particles, no matter what their spin, obey the EP. General relativity predicts a deflection angle of 2.63' for a nonrelativistic spinless massive boson passing close to the Sun, while for a massive vectorial boson of spin 1 the corresponding deflection is 2.62'.
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We discuss the role of dissipation in the explosive spinodal decomposition scenario of hadron production during the chiral transition after a high-energy heavy ion collision. We use a Langevin description inspired by microscopic nonequilibrium field theory results to perform real-time lattice simulations of the behavior of the chiral fields. We show that the effect of dissipation can be dramatic. Analytic results for the short-time dynamics are also presented. (c) 2005 Elsevier B.V. All rights reserved.
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We derive the torsion constraints and show the consistency of equations of motion of four-dimensional Type II supergravity in superspace. with Type II sigma model. This is achieved by coupling the four-dimensional compactified Type II Berkovits' superstring to an N = 2 curved background and requiring that the sigma-model has superconformal invariance at tree-level. We compute this in a manifestly 4D N = 2 supersymmetric way. The constraints break the target conformal and SU(2) invariances and the dilaton will be a conformal, SU(2) x U(1) compensator. For Type II superstring in four dimensions, worldsheet supersymmetry requires two different compensators. One type is described by chiral and anti-chiral superfields. This compensator can be identified with a vector multiplet. The other Type II compensator is described by twist-chiral and twist-anti-chiral superfields and can be identified with a tensor hypermultiplet. Also, the superconformal invariance at tree-level selects a particular gauge, where the matter is fixed, but not the compensators. After imposing the reality conditions, we show that the Type II sigma model at tree-level is consistent with the equations of motion for Type II supergravity in the string gauge. (C) 2003 Elsevier B.V All rights reserved.
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Nonlinear effects on the early stage of phase ordering are studied using Adomian's decomposition method for the Ginzburg-Landau equation for a nonconserved order parameter. While the long-time regime and the linear behavior at short times of the theory are well understood, the onset of nonlinearities at short times and the breaking of the linear theory at different length scales are less understood. In the Adomians decomposition method, the solution is systematically calculated in the form of a polynomial expansion for the order parameter, with a time dependence given as a series expansion. The method is very accurate for short times, which allows to incorporate the short-time dynamics of the nonlinear terms in a analytical and controllable way. (c) 2005 Elsevier B.V. All rights reserved.
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A brief review of a three-dimensional (3D) numerical method to solve few-nucleon bound and scattering states, without the standard partial-wave (PW) decomposition, is presented. The approach is applied to three-and four-nucleon bound states, by considering the solutions of the corresponding Faddeev-Yakubovsky (FY) integral equations in momentum space. Realistic spin-isospin dependent 3D and PW formalism are presented for the alpha particle and the triton binding energies, with numerical results given in both schemes for comparison.
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We consider the modification of the Cahn-Hilliard equation when a time delay process through a memory function is taken into account. We then study the process of spinodal decomposition in fast phase transitions associated with a conserved order parameter. The introduced memory effect plays an important role to obtain a finite group velocity. Then, we discuss the constraint for the parameters to satisfy causality. The memory effect is seen to affect the dynamics of phase transition at short times and have the effect of delaying, in a significant way, the process of rapid growth of the order parameter that follows a quench into the spinodal region.
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The non-occurrence of the beta' -> (alpha+ gamma(1)) decomposition reaction in the Cu-9 wt.% Al-6 wt.% Ag alloy, on ageing between 200 and 450 degrees C, is discussed considering the influence of Ag on point defects redistribution and energy difference between martensite and the ordered parent phase. (c) 2005 Elsevier B.V All rights reserved.