Modeling the dielectric response of lanthanum modified lead zirconate titanate ferroelectric ceramics-an approach to the phase transitions in relaxor ferroelectrics

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

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Tvoice :um sistema de manipulação de linguagens para auxiliar portadores de necessidades especiais através da web

This work presents the tVoice, software that manipulates tags languages, extracting information and, being integral part of the VoiceProxy system, it aids bearers of special needs in the access to the Web. This system is responsible for the search and treatment of the documents in the Web, extracting the textual information contained in those documents and preceding the capability of generating eventually through translation techniques, an audio script, used by the of interface subsystem of VoiceProxy, the iVoice, in the process of voice synthesis. In this stage the tVoice, besides the treatment of the tag language HTML, processes other two formats of documents, PDF and XHTML. Additionally to allow that, besides the iVoice, other interface subsystems can make use of the tVoice through remote access, we propose distribution systems techniques based in the model Client-Server providers operations of the fashion of a proxy server treatment of documents

Crystal structure of a myotoxic Asp49-phospholipase A(2) with low catalytic activity: Insights into Ca2+ -independent catalytic mechanism

A myotoxic Asp49-phospholipase A(2) (Asp49-PLA(2)) with low catalytic activity (BthTX-II from Bothrops jararacussu venom) was crystallized and the molecular-replacement solution has been obtained with a dimer in the asymmetric unit. The quaternary structure of BthTX-II resembles the myotoxic Asp49-PLA2 PrTX-III (piratoxin III from B. pirajai venom) and all non-catalytic and myotoxic dimeric Lys49-PLA(2)s. Despite of this, BthTX-II is different from the highly catalytic and non-myotoxic BthA-I (acidic PLA(2) from B. jararacussu) and other Asp49-PLA(2)s. BthTX-II structure showed a severe distortion of calcium-binding loop leading to displacement of the C-terminal region. Tyr28 side chain, present in this region, is in an opposite position in relation to the same residue in the catalytic activity Asp49-PLA(2)s, making a hydrogen bond with the atom 0 delta 2 of the catalytically active Asp49, which should coordinate the calcium. This high distortion may also be confirmed by the inability of BthTX-II to bind Na+ ions at the Ca2+-binding loop, despite of the crystallization to have occurred in the presence of this ion. In contrast, other Asp49-PLA(2)s which are able to bind Ca2+ ions are also able to bind Na+ ions at this loop. The comparison with other catalytic, non-catalytic and inhibited PLA(2)s indicates that the BthTX-II is not able to bind calcium ions; consequently, we suggest that its low catalytic function is based on an alternative way compared with other PLA(2)s. (c) 2008 Elsevier B.V All rights reserved.

Measurement of the muon charge asymmetry from W boson decays

We present a measurement of the muon charge asymmetry from W boson decays using 0.3 fb(-1) of data collected at root s =1.96 GeV between 2002 and 2004 with the D0 detector at the Fermilab Tevatron (p) over bar Collider. We compare our findings with expectations from next-to-leading-order calculations performed using the CTEQ6.1M and MRST04 NLO parton distribution functions. Our findings can be used to constrain future parton distribution function fits.

Linking the hydrodynamic and kinetic description of a dissipative relativistic conformal theory

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

Sol phase and sol-gel transition in SnO2 colloidal suspensions

The effect of concentration on the structure of SnO2 colloids in aqueous suspension, on their spatial correlation and on the gelation process was studied by small angle x-ray scattering (SAXS). The shape of the experimental SAXS curves varies with suspension concentration. For diluted suspensions ([SnO2] less than or equal to 0.13 mol L-1), SAXS results indicate the presence of colloidal fractal aggregates with an internal correlation length xi congruent to 20 Angstrom, without any noticeable spatial correlation between them. This suggests that the aggregates are spatially arranged without any significant interaction like in ideal gas structures. For higher concentrations ([SnO2] = 0.16, 0.32, and 0.64 mol L-1), the colloidal aggregates are larger (xi = 24 Angstrom) and exhibit a certain degree of spatial correlation between them. The pair correlation function corresponding to the sol with the highest concentration (0.92 mol L-1) reveals a rather strong short range order between aggregates, characteristic of a fluid-like structure, with an average nearest-neighbor distance between aggregates d(1) = 125 Angstrom and an average second-neighbor distance d(2) = 283 Angstrom. The pair distribution function remains essentially invariant during the sol-gel transition, suggesting that gelation involves the formation of a few points of connection between the aggregates resulting in a gel network constituted by essentially linear chains of clusters..

THE SPECIES OF SESBANIA SCOP (LEGUMINOSAE) IN BRAZIL

The species of Sesbania Scopoli (Leguminosae) occurring in Brazil are presented with keys for their identification, synonyms, descriptions and distribution. The study, based on herbarium specimens of national and foreign institutions, comes from a taxonomic revision of the genus for the New World. The species are S. sesban (L.) Merrill, S. emerus (Aubl.) Urban, S. exasperata H.B.K., S. oligosperma Taub., S. bispinosa (Jacq.) W.F. Wight, S. punicea (Cav.) Bentham, S. virgata (Cav.) and S. grandiflora (L.) Pers.

C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.

SAXS study of crotapotin at low pH

The structure of crotapotin, a protein extracted from the venom of the Crotalus durissus terrificus, in solution at pH = 1.5, was studied by SAXS. The experimental results yield structural parameter values of the molecular radius of gyration R(g) = 13.6 angstrom, volume v = 16.2 x 10(3) angstrom3 and maximal dimension D(max) = 46 angstrom. The distance distribution function deduced from the scattering measurements is consistent with an overall molecular shape of an oblate ellipsoid of revolution with assymetry parameter nu = 0.45.

On linear combinations of L-orthogonal polynomials associated with distributions belonging to symmetric classes

This paper deals with the classes S-3(omega, beta, b) of strong distribution functions defined on the interval [beta(2)/b, b], 0 < beta < b <= infinity, where 2 omega epsilon Z. The classification is such that the distribution function psi epsilon S-3(omega, beta, b) has a (reciprocal) symmetry, depending on omega, about the point beta. We consider properties of the L-orthogonal polynomials associated with psi epsilon S-3(omega, beta, b). Through linear combination of these polynomials we relate them to the L-orthogonal polynomials associated with some omega epsilon S-3(1/2, beta, b). (c) 2004 Elsevier B.V. All rights reserved.

Nanostructure and properties of ZnO films produced by the pyrosol process

Indium doped ZnO films were deposited by the pyrosol process on glass substrates at different temperatures from solutions containing In/Zn molar ratios up to 10%. The nanostructure of the films was investigated using grazing-incidence small angle X-ray scattering (GISAXS). The mass density was determined by X-ray reflectivity and the composition by X-ray photoelectron spectroscopy. The GISAXS measurements revealed an anisotropic pattern for films deposited at 573 and 623 K and a isotropic one for those deposited at higher temperatures. The anisotropic patterns indicate the presence of elongated nanopores with their long axes perpendicular to the film surface. In contrast, the isotropic nature of GISAXS patterns of films grown at high temperatures (673 and 723 K) suggests the presence of spherical voids. The pore size distribution function determined from the isotropic patterns indicates a multimodal size distribution. on the other hand, the measured mass density of the doped films with isotropic nanotexture is higher than that of the anisotropic films while the electric resistivity is significantly lower. This is in agreement with the detected strong reduction of the void density and specific surface area at approximately constant pore size.

Tensile strength of radio frequency cold plasma treated PET fibers - Part 1: Influence of environment and treatment time

This article reports on a series of experiments with polyethylene terepthalate (PET) treated in a radio frequency plasma reactor using argon and oxygen as a gas fuel, for treatment times equal to 5 s, 20 s, 30 s, and 100 s. The mechanical strength modification of PET fibers, evaluated by tensile tests on monofilaments, showed that oxygen and argon plasma treatment resulted in a decrease in the average tensile strength compared with the untreated fibers. This reduction in tensile strength is more significant for argon plasma and is very sensitive to the treatment time for oxygen plasma. Scanning electron microscopy (SEM) used to analyze the effects of cold plasma treatment on fiber surfaces indicates differences in roughness profiles depending on the type of treatments, which were associated with variations in mechanical strength. Differences in the roughness profile, surveyed through an image analysis method, provided the distance of roughness interval, D-ri. This parameter represents the number of peaks contained in a unit length and was introduced to correlate fiber surface condition, before and after cold plasma treatments, and average tensile strength. Statistical analysis of experimental data, using Weibull cumulative distribution and linear representation, was performed to explain influences of treatment time and environmental effects on mechanical properties. The shape parameter, alpha, and density parameter, beta, from the Weibull distribution function were used to indicate the experimental data range and to confirm the mechanical performance obtained experimentally.

On a moment problem associated with Chebyshev polynomials

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Kac-Moody construction of Toda type field theories

Using the coadjoint orbit method we derive a geometric WZWN action based on the extended two-loop Kac-Moody algebra. We show that under a hamiltonian reduction procedure, which respects conformal invariance, we obtain a hierarchy of Toda type field theories, which contain as submodels the Toda molecule and periodic Toda lattice theories. We also discuss the classical r-matrix and integrability properties.