971 resultados para Time-Dependent Density Functional Theory


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Objective and design: To determine the expression pattern and distribution of the glucocorticoid-inducible protein annexin 1 (ANXA1) in a murine model of chronic granulomatous inflammation.Materials or subjects: TO Mouse.Treatment: Chronic granulomatous inflammation was induced by injecting into dorsal sub-cutaneous air-pouches in mice, a mixture of croton oil and Freund's complete adjuvant (CO/FCA).Methods: Western and northern analysis, corticosterone assay, and immunohistochemistry. Statistical analysis was performed using ANOVA followed by Tukey's pair-wise comparisons or Dunnett's multiple comparisons.Results: ANXA1 protein levels changed significantly throughout the 4-week time course, with an initial peak at day 7 and a later elevation at 28 days. ANXA1 mRNA levels peaked at days 1 and 3, with a significant decline at day 7 followed by an upward trend to day 28. Plasma corticosterone measurements taken throughout the time course revealed an increase from 14 days onward, suggesting that corticosterone does not influence ANXA1 expression during the initial stages of the model. Immunogold staining revealed that ANXA1 expression in the inflamed tissue was mainly in extravasated neutrophils, with intact protein (37 kDa) being predominantly observed on the cell membrane.Conclusions: the pattern of ANXA1 expression indicates that infiltrated neutrophils are responsible for the majority of ANXA1 present both at early and later stages of this model of granulomatous inflammation.

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In this work we study the behavior of charged particles immersed in a peculiar configuration of magnetic fields, which has a main constant field B(0) and a superimposed, transversal perturbation field B(1) sin(omega(p)t), with B(1) << B(0). By taking Cartesian coordinates and placing B(0) along the z axis and B(1) sin (omega(p)t) on the x axis, an analytical solution for y(t) may be obtained by solving an integrodifferential equation. Besides, the solution z(t) also exhibits a very interesting dynamics, and the entire system is conditioned by resonances between the particle orbit frequencies and the frequency of the magnetic transversal perturbation, omega(p). In this work we also discuss numerical simulations for the related particle trajectories, as well as potential applications in the context of separation phenomena.

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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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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Some dynamical properties of a classical particle confined inside a closed region with an oval-shaped boundary are studied. We have considered both the static and time-dependent boundaries. For the static case, the condition that destroys the invariant spanning curves in the phase space was obtained. For the time-dependent perturbation, two situations were considered: (i) non-dissipative and (ii) dissipative. For the non-dissipative case, our results show that Fermi acceleration is observed. When dissipation, via inelastic collisions, is introduced Fermi acceleration is suppressed. The behaviour of the average velocity for both the dissipative as well as the non-dissipative dynamics is described using the scaling approach. (C) 2009 Elsevier B.V. All rights reserved.

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Some dynamical properties for a classical particle confined in an infinitely deep box of potential containing a periodically oscillating square well are studied. The dynamics of the system is described by using a two-dimensional non-linear area-preserving map for the variables energy and time. The phase space is mixed and the chaotic sea is described using scaling arguments. Scaling exponents are obtained as a function of all the control parameters, extending the previous results obtained in the literature. (c) 2012 Elsevier B.V. All rights reserved.

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Some dynamical properties for a dissipative time-dependent oval-shaped billiard are studied. The system is described in terms of a four-dimensional nonlinear mapping. Dissipation is introduced via inelastic collisions of the particle with the boundary, thus implying that the particle has a fractional loss of energy upon collision. The dissipation causes profound modifications in the dynamics of the particle as well as in the phase space of the non-dissipative system. In particular, inelastic collisions can be assumed as an efficient mechanism to suppress Fermi acceleration of the particle. The dissipation also creates attractors in the system, including chaotic. We show that a slightly modification of the intensity of the damping coefficient yields a drastic and sudden destruction of the chaotic attractor, thus leading the system to experience a boundary crisis. We have characterized such a boundary crisis via a collision of the chaotic attractor with its own basin of attraction and confirmed that inelastic collisions do indeed suppress Fermi acceleration in two-dimensional time-dependent billiards. (C) 2010 Elsevier B.V. All rights reserved.

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Some dynamical properties for a Lorentz gas were studied considering both static and time-dependent boundaries. For the static case, it was confirmed that the system has a chaotic component characterized with a positive Lyapunov exponent. For the time-dependent perturbation, the model was described using a four-dimensional nonlinear map. The behaviour of the average velocity is considered in two different situations: (i) non-dissipative and (ii) dissipative dynamics. Our results confirm that unlimited energy growth is observed for the non-dissipative case. However, and totally new for this model, when dissipation via inelastic collisions is introduced, the scenario changes and the unlimited energy growth is suppressed, thus leading to a phase transition from unlimited to limited energy growth. The behaviour of the average velocity is described using scaling arguments. (C) 2010 Elsevier B.V. All rights reserved.

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Visible photoluminescence (PL) was observed for the first time at room temperature in structurally disordered calcium strontium tungstate powder, Ca0.60Sr0.40WO4 (CSW), obtained by the polymeric precursor method. The PL behavior of CSW powders has been analyzed as a function of the disorder rate, based on experimental and theoretical studies. Quantum mechanical theory based on density functional theory at the B3LYP level has been employed to study the electronic structure of two periodic models representing both crystalline and disordered powders. Their electronic structures have been analyzed in terms of density of states, band dispersion and charge densities. The calculations indicate a break in symmetry when passing from crystalline to disordered models, creating localized electronic levels above the valence band. Moreover, a negative charge transfer process takes place from the [WO3] cluster to the [WO4] cluster. The polarization induced by the break in symmetry and the existence of localized levels favors the creation of trapped holes and electrons, originating the PL phenomenon. (c) 2007 Elsevier B.V. All rights reserved.

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