Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder

First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the photoluminescence behavior is discussed. The presence of localized electronic levels in the band gap, due to the symmetry break, would be responsible for the visible photoluminescence of the amorphous state at room temperature. Thin films were synthesized following a soft chemical processing. Their structure was confirmed by x-ray data and the corresponding photoluminescence properties measured.

Monte Carlo and analytical calculation of lateral deflection of proton beams in homogeneous targets

Proton radiation therapy is a precise form of radiation therapy, but the avoidance of damage to critical normal tissues and the prevention of geographical tumor misses require accurate knowledge of the dose delivered to the patient and the verification of his position demand a precise imaging technique. In proton therapy facilities, the X-ray Computed Tomography (xCT) is the preferred technique for the planning treatment of patients. This situation has been changing nowadays with the development of proton accelerators for health care and the increase in the number of treated patients. In fact, protons could be more efficient than xCT for this task. One essential difficulty in pCT image reconstruction systems came from the scattering of the protons inside the target due to the numerous small-angle deflections by nuclear Coulomb fields. The purpose of this study is the comparison of an analytical formulation for the determination of beam lateral deflection, based on Molière's theory and Rutherford scattering with Monte Carlo calculations by SRIM 2008 and MCNPX codes. © 2010 American Institute of Physics.

Measurement of the hadronic activity in events with a Z and two jets and extraction of the cross section for the electroweak production of a Z with two jets in pp collisions at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Synthesis, characterization, thermal behavior, and DFT calculation of solid 1,4-bis(3-carboxy-3-oxo-prop-1-enyl) benzene of some trivalent lanthanides

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

Measurement of the inclusive 3-jet production differential cross section in proton-proton collisions at 7 TeV and determination of the strong coupling constant in the TeV range

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Number Processing and Calculation in Brazilian Children Aged 7-12 Years

Numerical cognition is based on two components - number processing and calculation. Its development is influenced by biological, cognitive, educational, and cultural factors. The objectives of the present study were to: i) assess number processing and calculation in Brazilian children aged 7-12 years from public schools using the Zareki-R (Battery of neuropsychological tests for number processing and calculation in children, Revised; von Aster & Dellatolas, 2006) in order to obtain normative data for Portuguese speakers; ii) identify how environment, age, and gender influences the development of these mathematical skills; iii) investigate the construct validity of the Zareki-R by the contrast with the Arithmetic subtest of WISC-III. The sample included 172 children, both genders, divided in two groups: urban (N= 119) and rural (N= 53) assessed by the Zareki-R. Rural children presented lower scores in one aspect of number processing; children aged 7-8 years demonstrated an inferior global score than older; boys presented a superior performance in both number processing and calculation. Construct validity of Zareki-R was demonstrated by high to moderate correlations with Arithmetic subtest of WISC-III. The Zareki-R therefore is a suitable instrument to assess the development of mathematical skills, which is influenced by factors such as environment, age, and gender.

Voltammetric performance and application of a sensor for sodium ions constructed with layered birnessite-type manganese oxide

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Theoretical study of the structure and stability of NbxOy, and NbxOy+ (x = 1-3; y = 2-5, 7, 8) clusters

Geometric, thermodynamic and electronic properties of cluster neutrals NbxOy and cations NbxOy+ (x = 1-3; y = 2-5, 7, 8) have been characterized theoretically. A DFT calculation using a hybrid combination of B3LYP with contracted Huzinaga basis sets. Numerical results of the relative stabilities, ionization potentials and band gaps of different clusters are in agreement with experiment. Analysis of dissociation channels supports the more stable building blocks as formed by NbO2, NbO2+ NbO3 and NbO3+ stoichiometries. The net atomic charges suggest that oxygen donor molecules can interact more favorably on central niobium atoms of cluster cations, while the interaction with oxygen acceptor molecules is more favorable on the terminal oxygen atoms of neutral clusters. A topological analysis of the electron localization function gradient field indicates that the clusters may be described as having a strong ionic interaction between Nb and O atoms. Published by Elsevier B.V. B.V.

Adsorption and detection of DNA dendrimers at carbon electrodes

Dendritic nucleic acids are highly branched and ordered molecular structures, possessing numerous single-stranded oligonucleotide arms, which hold great promise for enhancing the sensitivity of DNA biosensors. This article evaluates the interfacial behavior and redox activity of nucleic acid dendrimers at carbon paste electrodes, in comparison to DNA. Factors influencing the adsorption behavior, including the adsorption potential and time, solution conditions, or dendrimer concentration, are explored. The strong adsorption at the anodically pretreated carbon surface is exploited for an effective preconcentration step prior to the chronopotentiometric measurement of the surface species. Coupled with the numerous guanine oxidation sites, such stripping protocol offers remarkably low detection limits (e.g., 3 pM or 2.4 femtomole of the I-layer dendrimer following a 15 min accumulation). The new observations bear important implications upon future biosensing applications of nucleic dendrimers.

Framework for analysis and representation of external systems for online reactive-optimisation studies

The paper proposes a framework for the analysis and representation of external systems for online optimisation studies. The basis for this framework is the equivalent OPF (EOPF), an optimisation model obtained by partitioning of the OPF model. The EOPF is mathematically redefined in the paper to accommodate the concept of a buffer zone. The resulting model is more useful for online optimisation, since external information obtained through intercontrol-centre exchange contracts can be used to improve internal control calculation. Numerical results obtained with original studies involving the boundary-matching procedure have provided a conceptual basis for the definition of a buffer zone for optimisation studies with the EOPF. In the proposed framework, the accuracy of the external representation in optimisation studies is evaluated by comparing the controls obtained by an EOPF procedure with those obtained by the reference-optimisation procedure defined in this paper. The framework is then used to evaluate the accuracy of equivalent optimisation studies involving the IEEE 118-bus test system and the Brazilian South Southeast 810-bus system. The results show that the incorporation of a buffer zone improves the external system representation for all optimisation studies performed.

Detection and Identification of Abnormalities in Customer Consumptions in Power Distribution Systems

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Non-destructive evaluation tool for monitoring and detection of structural damage by using neural network.

This work studies the capability of generalization of Neural Network using vibration based measurement data aiming at operating condition and health monitoring of mechanical systems. The procedure uses the backpropagation algorithm to classify the input patters of a system with different stiffness ratios. It has been investigated a large set of input data, containing various stiffness ratios as well as a reduced set containing only the extreme ones in order to study generalizing capability of the network. This allows to definition of Neural Networks capable to use a reduced set of data during the training phase. Once it is successfully trained, it could identify intermediate failure condition. Several conditions and intensities of damages have been studied by using numerical data. The Neural Network demonstrated a good capacity of generalization for all case. Finally, the proposal was tested with experimental data.

Determination and padronization of normal values of bone mineral density (BMD) of the acessory carpus bone in young Thoroughbred horse using optical densitometry in radiographic image

Em 12 fêmeas e 12 machos da raça Puro Sangue Inglês com idade média de 12 meses, avaliou-se os valores normais da densidade mineral óssea do carpo acessório em milímetros de alumínio (mmAl) até o momento do fechamento completo da epífise distal do rádio, por meio do método de densitometria óptica em imagens radiográficas. A avaliação foi realizada por meio de um programa computacional (software) especialmente desenvolvido para medida de densidade óptica em filmes de raios-X, o qual contém a imagem radiográfica do osso carpo acessório, região de partes moles adjacente ao carpo acessório e os degraus de uma escala de alumínio (phatom), que permitiu a medida de densidade mineral óssea, sendo esta a média aritmética da região de interesse determinada no osso carpo acessório correspondente ao valor em milímetros da escala. Os valores da densidade mineral óssea em mmAl do acessório do carpo em função da idade não apresentaram diferenças entre os sexos (p=0,86) permitindo que uma equação de reta fosse ajustada para ambos os sexos (densidade mineral óssea (DMO) mmAl = 3.109 + 0,056 x idade em meses), na faixa etária estudada.

Correlation between light transmission and permeability of human dentin

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

Relationship between disease severity and quality of life in patients with chronic obstructive pulmonary disease

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