The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface

The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) atoms, respectively. Theses basis sets are contracted to [13s10p] and [19s13p9d5f] through of Dunning's segmented contraction scheme and are enriched with d and g polarization functions, [13s10p1d] and [19s13p9d5flg]. Finally, the [19s13p9d5f1g] basis Set to Pt ((3)D) was supplemented with s and d diffuse functions, [20s13p10d5flg], and used in combination with [13s10p1d] to study the effects of adsorption of S ((3)D) atom on a pt ((3)D) atom belonged to infinite Pt (200) surface. Atom-atom overlap population, bond order, and infrared spectrum of [pt(_)S](2 -) were calculated properties and were carried out at Hartree-Fock-Roothaan level. The results indicate that the process of adsorption of S ((3)P) on pt ((3)D) in the infinite Pt (200) surface is mainly caused by a strong contribution of sigma between the 3p(z) orbital of S ((3)P) and the 6s orbital of pt ((3)D). (c) 2004 Elsevier B.V. All rights reserved.

DBMODELING - A database applied to the study of protein targets from genome projects

Genome sequencing efforts are providing us with complete genetic blueprints for hundreds of organisms. We are now faced with assigning, understanding, and modifying the functions of proteins encoded by these genomes. DBMODELING is a relational database of annotated comparative protein structure models and their metabolic pathway characterization, when identified. This procedure was applied to complete genomes such as Mycobacteritum tuberculosis and Xylella fastidiosa. The main interest in the study of metabolic pathways is that some of these pathways are not present in humans, which makes them selective targets for drug design, decreasing the impact of drugs in humans. In the database, there are currently 1116 proteins from two genomes. It can be accessed by any researcher at http://www.biocristalografia.df.ibilce.unesp.br/tools/. This project confirms that homology modeling is a useful tool in structural bioinformatics and that it can be very valuable in annotating genome sequence information, contributing to structural and functional genomics, and analyzing protein-ligand docking.

Theoretical studies of liquids by computer simulations: the water-acetone mixture.

Monte Carlo simulation results for pure liquid acetone and water-acetone mixtures calculated in the isothermal and isobaric (NPT) ensemble at T=298K and p=1.0atm are presented. The TIP4P model was used for water and optimized potential for liquid simulation (OPLS) force field parameters used for acetone. The results obtained for the average configurational energy as a function of the mole fraction are in good accord with experimental data. Energy partitioning and co-ordination numbers results calculated for equimolar water-acetone solution are compared to similar data obtained for other water-organic liquid mixtures. These results show an increase in water-water interaction energy and co-ordination numbers when the interaction between water and organic liquid molecules decrease. Distribution functions for pure liquid acetone and water-acetone mixtures are presented. Dipole-dipole angular correlation functions obtained for pure liquid acetone show a predominance of dimers with parallel alignment of dipole moments. Radial distribution functions from water-acetone interaction show characteristic features of hydrogen bonded liquids. Radial and angular distribution functions for water-water correlation calculated in pure water and in equimolar water-acetone mixture are compared, showing very similar features in both systems. (C) 1999 Elsevier B.V. B.V. All rights reserved.

Nonlinear parameter estimation in laminar forced convection within a circular sector tube

In this article we examine an inverse heat convection problem of estimating unknown parameters of a parameterized variable boundary heat flux. The physical problem is a hydrodynamically developed, thermally developing, three-dimensional steady state laminar flow of a Newtonian fluid inside a circular sector duct, insulated in the flat walls and subject to unknown wall heat flux at the curved wall. Results are presented for polynomial and sinusoidal trial functions, and the unknown parameters as well as surface heat fluxes are determined. Depending on the nature of the flow, on the position of experimental points the inverse problem sometimes could not be solved. Therefore, an identification condition is defined to specify a condition under which the inverse problem can be solved. Once the parameters have been computed it is possible to obtain the statistical significance of the inverse problem solution. Therefore, approximate confidence bounds based on standard statistical linear procedure, for the estimated parameters, are analyzed and presented.

Dye-sensitized solar cell architecture based on indium-tin oxide nanowires coated with titanium dioxide

A new architecture for dye-sensitized solar cells is employed, based on a nanostructured transparent conducting oxide protruding from the substrate, covered with a separate active oxide layer. The objective is to decrease electron-hole recombination. The concept was tested by growing branched indium-tin oxide nanowires on glass using pulsed laser deposition followed by deposition of a sputtered titanium dioxide layer covering the wires. The separation of charge generation and charge transport functions opens many possibilities for dye-sensitized solar cell optimization. (c) 2007 Acta Materialia. Inc. Published by Elsevier Ltd. All rights reserved.

Class of self-dual models in three dimensions

In the present paper we introduce a hierarchical class of self-dual models in three dimensions, inspired in the original self-dual theory of Towsend-Pilch-Nieuwenhuizen. The basic strategy is to explore the powerful property of the duality transformations in order to generate a new field. The generalized propagator can be written in terms of the primitive one (first order), and also the respective order and disorder correlation functions. Some conclusions about the charge screening and magnetic flux were established. ©1999 The American Physical Society.

Interferentes eritrocitários e ambientais na anemia falciforme

Erythrocytes and environmental interferences on sickle cell anaemia Sickle cell anaemia runs na extremely variable clinical course At one end of spectrum, it is characterized by a crippling haemolitic anaemia, interspersed with severe exacerbations, or crises, yet it may be an extremely mild disorder, which is found only by chance on rotine haematological examination. The reasons are only partly understood for these remarkable differences in phenotypic expression of what appears to be the same genetic defect: they include the level of Hb Fetal, coinheritance of the alpha thalassaemia and of other genetic variantsthat has influence as genetic modulation in sickle cell anaemia. However, other genetics abnormalities of erythrocytes: G-6PD deficiency, spherocytosis and deficiencies of anti-oxidant enzymes(SOD, GPx and Catalase) probably interfereon the clinical course of sickle cell anaemia. The haplotypes of the chromosome (Bantu, Benin, Camaroon and Arab-Indian) bearing the sickle gene is associated with assorted haematological and clinical features that are likely, at least in part, to be mediated throgh effects on Hb Fetal concentration. Beyond these factors characterizes as erythrocytes interferents, there are the environmental interferents. Between environmental interferents become detached the socio-economic and cultural situation of each patient. These aspects have influence on the life of affected individuals including social interactions, family relations, peer interaction, intimate relationships, education, enployment, violence, spiritual attitudes and navigating complexities of the health care system, providers and their ancillary functions. As a result of this article it is proposed a protocol of laboratorial management of sickle cell syndrome with detach to sickle cell anaemia.

Simulation of active control using fuzzy logic applied to a pulse combustor

This work analyzes an active fuzzy logic control system in a Rijke type pulse combustor. During the system development, a study of the existing types of control for pulse combustion was carried out and a simulation model was implemented to be used with the package Matlab and Simulink. Blocks which were not available in the simulator library were developed. A fuzzy controller was developed and its membership functions and inference rules were established. The obtained simulation showed that fuzzy logic is viable in the control of combustion instabilities. The obtained results indicated that the control system responded to pulses in an efficient and desirable way. It was verified that the system needed approximately 0.2 s to increase the tube internal pressure from 30 to 90 mbar, with an assumed total delay of 2 ms. The effects of delay variation were studied. Convergence was always obtained and general performance was not affected by the delay. The controller sends a pressure signal in phase with the Rijke tube internal pressure signal, through the speakers, when an increase the oscillations pressure amplitude is desired. On the other hand, when a decrease of the tube internal pressure amplitude is desired, the controller sends a signal 180° out of phase.

The two-impurity Anderson model: An effective medium approach

The two-impurity Anderson model is solved within a effective medium approach. All impurity parameters are modelled via Slater atomic orbitals. Impurity spectral densities and spin correlation functions are readily computed. Results are presented for the zero temperature, half-filled case. © 2002 Elsevier Science B.V. All rights reserved.

A new procedure to derive transmission line parameters: Theoretical considerations

The objective of this paper is to show an alternative methodology to calculate transmission line parameters per unit length. With this methodology the transmission line parameters can be obtained starting from the phase currents and voltages in one terminal of the line. First, the article shows the classical methodology to calculate frequency dependent transmission line parameters by using Carson's and Pollaczeck's equations for representing the ground effect and Bessel's functions to represent the skin effect. After that, it is shown a new procedure to calculate frequency dependent transmission line parameters directly from currents and voltages of the line that is already built. Then, this procedure is applied in a two-phase transmission line whose parameters have been previously calculated by using the classical methodology. Finally, the results obtained by using the new procedure and by using the classical methodology are compared. ©2005 IEEE.

Some considerations about a new procedure to derive transmission line parameters concerning three-phase lines

The paper shows an alternative methodology to calculate transmission line parameters per unit length and to apply it in a three-phase line with a vertical symmetry plane. This procedure is derived from a general procedure where the modal transformation matrix of the line is required. In this paper, the unknown modal transformation matrix requested by general procedure is substituted by Clarke's matrix. With the substitution that is shown in the paper, the transmission line parameters can be obtained starting from impedances measured in one terminal of the line. First, the article shows the classical methodology to calculate frequency dependent transmission line parameters by using Carson and Pollaczeck's equations for representing the ground effect and Bessel's functions to represent the skin effect. After that, a new procedure is shown to calculate frequency dependent transmission line parameters directly from currents and voltages of an existing line. Then, this procedure is applied in a non-transposed three-phase transmission line whose parameters have been previously calculated by using the classical methodology. Finally, the results obtained by using the new procedure and by using the classical methodology are compared. The article shows simulation results for typical frequency spectra of switching transients (10 Hz to 10 kHz). Results have shown that procedure has © 2006 IEEE.

RBF circuits based on folded cascode differential pairs

We propose new circuits for the implementation of Radial Basis Functions such as Gaussian and Gaussian-like functions. These RBFs are obtained by the subtraction of two differential pair output currents in a folded cascode configuration. We also propose a multidimensional version based on the unidimensional circuits. SPICE simulation results indicate good functionality. These circuits are intended to be applied in the implementation of radial basis function networks. One possible application of these networks is transducer signal conditioning in aircraft and spacecraft vehicles onboard telemetry systems. Copyright 2008 ACM.

Kernel polynomials from L-orthogonal polynomials

A positive measure ψ defined on [a,b] such that its moments μn=∫a btndψ(t) exist for n=0,±1,±2,⋯, is called a strong positive measure on [a,b]. If 0≤aand numerical evaluation of the nodes and weights of such quadrature rules are also considered. © 2010 IMACS. Published by Elsevier B.V. All rights reserved.

Adapted Judo training on bone-variables in postmenopausal women in pharmacological treatment

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

D̄N interaction in a color-confining chiral quark model

We investigate the low-energy elastic D̄N interaction using a quark model that confines color and realizes dynamical chiral symmetry breaking. The model is defined by a microscopic Hamiltonian inspired in the QCD Hamiltonian in Coulomb gauge. Constituent quark masses are obtained by solving a gap equation, and baryon and meson bound-state wave functions are obtained using a variational method. We derive a low-energy meson-nucleon potential from a quark-interchange mechanism whose ingredients are the quark-quark and quark-antiquark interactions and baryon and meson wave functions, all derived from the same microscopic Hamiltonian. The model is supplemented with (σ, ρ, ω, a0) single-meson exchanges to describe the long-range part of the interaction. Cross sections and phase shifts are obtained by iterating the quark-interchange plus meson-exchange potentials in a Lippmann-Schwinger equation. Once coupling constants of long-range scalar σ and a0 meson exchanges are adjusted to describe experimental phase shifts of the K+N and K0N reactions, predictions for cross sections and s-wave phase shifts for the D̄0N and D-N reactions are obtained without introducing new parameters. © 2013 American Physical Society.