Static simulation of bulk and selected surfaces of anatase TiO2

A theoretical investigation has been carried out to characterize bulk and selected surfaces of anatase TiO2. The calculations are performed using a B3LYP hybrid functional and 6-31G basis set within the periodic density functional approximation. Optimization procedures have been employed to determine the equilibrium geometry of the crystal and slab surface models. The compressibility, band structure, and the bulk and surface charge distributions are reported. The surface relative energies are identified to follow the sequence: (001) < (101) < (100) much less than (110) < < < (111), from the most stable surface to the least stable one. Relaxation of (001) and (101) surfaces are moderate, with no displacements exceeding; approximate to0.19 Angstrom. The theoretical results are compared with previous theoretical studies and available experimental data. (C) 2001 Elsevier B.V. B.V. All rights reserved.

Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Thermodynamic and electronic study of Ga-1 _ xMnxN films. A theoretical study

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

Analysis of the Coupled Stretching-Bending Problem of Stiffened Plates by a BEM Formulation Based on Reissner's Hypothesis

In this work, the plate bending formulation of the boundary element method - BEM, based on the Reissner's hypothesis, is extended to the analysis of plates reinforced by beams taking into account the membrane effects. The formulation is derived by assuming a zoned body where each sub-region defines a beam or a slab and all of them are represented by a chosen reference surface. Equilibrium and compatibility conditions are automatically imposed by the integral equations, which treat this composed structure as a single body. In order to reduce the number of degrees of freedom, the problem values defined on the interfaces are written in terms of their values on the beam axis. Initially are derived separated equations for the bending and stretching problems, but in the final system of equations the two problems are coupled and can not be treated separately. Finally are presented some numerical examples whose analytical results are known to show the accuracy of the proposed model.

In situ evaluation of the remineralizing capacity of pit and fissure sealants containing amorphous calcium phosphate and/or fluoride

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Energia de superfície para nanossuperfícies de TiO2 na direção (001)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Salting kinetics and salt diffusivities in farmed Pantanal caiman muscle

A criação de jacaré do Pantanal (Caiman crocodilus yacare) em cativeiro tem sido estimulada, e entre as técnicas de processamento de sua carne, a salga é um processo de conservação relativamente simples e de baixo custo. O objetivo deste trabalho foi estudar a cinética de difusão de cloreto de sódio em carne de jacaré do Pantanal criado em cativeiro, durante a salga úmida. Foram utilizados volumes limitados de salmoura e os experimentos foram realizados com relações salmoura/músculo de 3, 4 e 5, com concentrações de salmoura de 15%, 20% e 25% em peso e temperaturas de 10, 15 e 20ºC. A solução analítica da segunda lei de Fick, considerando difusão unidimensional em uma placa infinita em contato com uma solução bem agitada de volume limitado, foi utilizada para calcular os coeficientes de difusão efetivos de sal e estimar o conteúdo de cloreto de sódio nos filés. Obteve-se boa concordância entre o modelo analítico considerado e os dados experimentais. As difusividades do sal nos filés ocorreram na faixa de 0,47x10-10 a 9,62x10-10 m²/s.

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

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

AN IMPROVED ELECTROPHORETIC METHOD FOR THE DETERMINATION OF SERUM MILK PROTEIN VARIANTS IN GYR-HOLSTEIN COWS

Milk serum proteins such as alpha-lactalbumin (ALA) and beta-lactoglobulin (BLG) present biochemical polymorphism which is under the control of codominant autosomal alleles. In the present report, we propose modifications of traditional electrophoretic techniques such as increasing the running gel concentration from 5 to 10% and the addition of 5 M urea to the stacking gel, which permitted the detection of two variants (A and B) at the ALA and BLG loci. About 8 mul of milk serum (6 mg/ml protein) and 10 pl of total fresh milk were applied. Bovine serum albumin (BSA) and immunolactoglobulins (ILG) could also be discriminated. Total fresh milk was as useful as the purified serum milk proteins for the discrimination of ALA and BLG serum milk protein polymorphism by alkaline vertical slab polyacrylamide gel electrophoresis. However, BSA and ILG ran with caseins, which prevented their characterization in this system.

Total secondary-electron yield of metals measured by a dynamic method

The secondary electron emission of dielectrics usually is measured by the pulse method, in which the dielectric is irradiated with short pulses of electrons. Attempts to use a dynamic method, in which the dielectric is irradiated continuously, have failed because the dielectric becomes charged and this charge interferes with the emission process. The dynamic method can, however, be applied to metals where volume charges are prevented. This article reports dynamic measurements of the total secondary emission yield from stainless steel, platinum, and aluminum and compares them with results from the current pulse method. In order to apply the dynamic method to metals a simple but important change in the setup was introduced: a dielectric slab was placed between the electrode and the metallic sample, which permitted the sample surface potential and therefore the energy of the incident electrons to change continuously. Unlike for dielectrics, the emission curves for metals are identical when obtained by the two methods. However, for a sample with deliberately oxidized surfaces the total secondary emission yield is smaller when measured with the dynamic method as compared with the pulse method, just as happens for dielectrics. (C) 2000 American Institute of Physics. [S0021-8979(00)03413-7].

Linear analysis of building floor structures by a BEM formulation based on Reissner's theory

In this work, the plate bending formulation of the boundary element method (BEM) based on the Reissner's hypothesis is extended to the analysis of zoned plates in order to model a building floor structure. In the proposed formulation each sub-region defines a beam or a slab and depending on the way the sub-regions are represented, one can have two different types of analysis. In the simple bending problem all sub-regions are defined by their middle surface. on the other hand, for the coupled stretching-bending problem all sub-regions are referred to a chosen reference surface, therefore eccentricity effects are taken into account. Equilibrium and compatibility conditions are automatically imposed by the integral equations, which treat this composed structure as a single body. The bending and stretching values defined on the interfaces are approximated along the beam width, reducing therefore the number of degrees of freedom. Then, in the proposed model the set of equations is written in terms of the problem values on the beam axis and on the external boundary without beams. Finally some numerical examples are presented to show the accuracy of the proposed model.

Structural and electronic properties of PbTiO3 slabs: a DFT periodic study

Structural and electronic properties of the bulk and relaxed surfaces (TiO2 and PbO terminated) of cubic PbTiO3 are investigated by means of periodic quantum-mechanical calculations based on density functional theory. It is observed that the difference in surface energies is small and relaxations effects are most prominent for Ti and Ph surface atoms. The electronic structure shows a splitting of the lowest conduction bands for the TiO2 terminated surface and of the highest valence bands for the PbO terminated slab. The calculated indirect band gap is: 3.18, 2.99 and 3.03 eV for bulk, TiO2 and PbO terminations, respectively. The electron density maps show that the Ti-O bond has a partial covalent character, whereas the Pb-O bonds present a very low covalency. (C) 2004 Elsevier B.V. All rights reserved.

Air-drying of fresh and osmotically pre-treated pineapple slices: Fixed air temperature versus fixed slice temperature drying kinetics

In this investigation, the air drying characteristics of fresh and osmotically pre-treated pineapple slices in a tray dryer were studied under different operating conditions. The air velocity varied from 1.5 to 2.5 m/s and the air temperature from 40 to 70 degreesC. The analytical solution of the second Fick's law for an infinite slab was used to calculate effective diffusion coefficients and their temperature dependence could be well represented by an Arrhenius-type equation. Comparison of the results showed that the diffusion coefficients were lower for the pre-treated fruit. By means of automatic control, it was possible to obtain drying curves under conditions of constant product temperature, which showed to be an alternative to reduce the drying time of pineapple slices.

Heating time required for an MgO-graphite refractory during a hot modulus of rupture test

In the work described in the present paper, an analytical solution of the general heat conduction equation was employed to assay the temperature profile inside a solid slab which is initially at room temperature and is suddenly plunged into a fluid maintained at a high temperature. The results were then extrapolated to a simulation of a hot modulus of rupture test of typical MgO-graphite refractory samples containing different amounts of graphite in order to evaluate how fast the temperature equilibrates inside the test specimens. Calculations indicated that, depending on the graphite content, the time to full temperature homogenization was in the range of 80 to 200 s. These findings are relevant to the high temperature testing of such refractories in oxidizing conditions in view of the graphite oxidation risks in the proper evaluation of the hot mechanical properties.