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.

Fertilização nitrogenada, densidade de plantas e rendimento de milho cultivado no sistema plantio direto

In maize (Zea mays L.), the inadequate nitrogen supply and planting density are considered limiting factors to the grain yield. The objective of this study was to evaluate the influence of different nitrogen levels and plant densities to the maize yield components and productivity. The experiment was carried out in the Cerrado region, located in the southern of the Maranhao State, Brazil, in a clay Oxisol (Ustox), cropped under the no-tillage system for six years. The randomized completed blocks experimental design with four replications was used, with treatments arrangement in a 5 x 4 factorial. The treatments were a combination of five doses of nitrogen as urea (0, 50, 100, 150 and 200 kg ha(-1)) and four plant densities (25,000; 50,000; 75,000 and 100,000 plants he). The grain number and mass per spike and grain mass per plant were improved by increased N and decreased plant density. Higher incomes of grains were obtained with adding concomitantly in N doses and in plants density. The maximum grain yield (11,9 Mg ha(-1)) was obtained with 120 kg ha(-1) of N and 83,000 plants ha(-1).

A Note on the Prior Distributions of Weibull Parameters for the Reliability Function

In Bayesian Inference it is often desirable to have a posterior density reflecting mainly the information from sample data. To achieve this purpose it is important to employ prior densities which add little information to the sample. We have in the literature many such prior densities, for example, Jeffreys (1967), Lindley (1956); (1961), Hartigan (1964), Bernardo (1979), Zellner (1984), Tibshirani (1989), etc. In the present article, we compare the posterior densities of the reliability function by using Jeffreys, the maximal data information (Zellner, 1984), Tibshirani's, and reference priors for the reliability function R(t) in a Weibull distribution.

Elicitation of multivariate prior distributions: A nonparametric Bayesian approach

In the context of Bayesian statistical analysis, elicitation is the process of formulating a prior density f(.) about one or more uncertain quantities to represent a person's knowledge and beliefs. Several different methods of eliciting prior distributions for one unknown parameter have been proposed. However, there are relatively few methods for specifying a multivariate prior distribution and most are just applicable to specific classes of problems and/or based on restrictive conditions, such as independence of variables. Besides, many of these procedures require the elicitation of variances and correlations, and sometimes elicitation of hyperparameters which are difficult for experts to specify in practice. Garthwaite et al. (2005) discuss the different methods proposed in the literature and the difficulties of eliciting multivariate prior distributions. We describe a flexible method of eliciting multivariate prior distributions applicable to a wide class of practical problems. Our approach does not assume a parametric form for the unknown prior density f(.), instead we use nonparametric Bayesian inference, modelling f(.) by a Gaussian process prior distribution. The expert is then asked to specify certain summaries of his/her distribution, such as the mean, mode, marginal quantiles and a small number of joint probabilities. The analyst receives that information, treating it as a data set D with which to update his/her prior beliefs to obtain the posterior distribution for f(.). Theoretical properties of joint and marginal priors are derived and numerical illustrations to demonstrate our approach are given. (C) 2010 Elsevier B.V. All rights reserved.

Adubação nitrogenada na cultura do milho (Zea mays L.) em sistema de plantio direto

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

Produtividade e valor nutritivo das plantas de milho de textura dentada ou dura em três maturidades para silagem

Pós-graduação em Zootecnia - FMVZ

Resposta da cultura do milho a profundidade de deposição de adubo e de culturas de cobertura em solo de Cerrado

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Microclima e características agronômicas em diferentes espaçamentos e populações na cultura do milho

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Comparação de custo e viabilidade técnica de obras com parede de concreto em relação a obras de alvenaria estrutural

Are being released in the construction market in Brazil ventures called Super 6. These businesses sell the promise of delivery of the apartment in six months after the launch of the venture. To meet this deadline are being deployed the constructive method of concrete walls using aluminum shapes. This system basically consists of pouring slabs and walls once, i.e. building up the wall shapes and slab joints. On the walls are used cloth, with reinforcements in vain and corners of walls and on these screens are tied the electrical boxes and conduits. For each tower is used the so-called system of half way, i.e. the system so it is sufficient to mount the Middle deck. Using a concrete which can be deformed in the next day you can lift one deck every two days with ready electric and hydraulicsystem, without having to tow the wall doing only minor fixes in the imperfections after concrete. With this system won an incredible speed in the construction of the structure reducing in almost one-third the length of the work. This work aims to compare in terms of cost-benefit of masonry structural systems and this new concrete wall system called Super 6. For this comparison will be used as parameter values used for the achievement of the Enterprise Portal of Roses of constructor Tenda which is one of the first to use concrete wall system. This project basically consists of seven towers of six floors each and will be budgeted the cost of this project if it were held in structural masonry. From these data it will be possible to make a comparison about the actual beneficial to adopt this system

Desempenho agronômico de cultivares de cevada cervejeira sob diferentes lâminas de irrigação

The research work aimed to evaluate the performance of barley cultivars under different irrigation depths in Brazilian Cerrado. The experiment was conducted in a split plot completely randomized design, with irrigation depths (50, 75, 100 and 125% of crop evapotranspiration) in the plots and barley cultivars (BRS Sampa, BRS Manduri and BRS 195) in the split-plots, with four replications. Barley cultivars were different regarding number of tillers per plant, number of spikelets per spike, and root depth. The maximum yields for BRS Sampa, BRS Manduri and BRS 195 were 5,848; 5,449; and 4,767 kg ha(-1), respectively. BRS Sampa showed a value 17% higher than the yield reported by the holder. The irrigation depth affected all the agronomic traits. It is recommended BRS Sampa for Brazilian Cerrado, that didn't differ from other cultivars and was developed in region of similar climate; with replacement of 100% of crop evapotranspiration.

Analysis of generalized interictal discharges using quantitative EEG

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

Análise quantitativa das descargas epileptiformes generalizadas e da neuroimagem de pacientes com epilepsia generalizada idiopática

Pós-graduação em Fisiopatologia em Clínica Médica - FMB

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)

Pathology and Tissue Distribution of Turkey Coronavirus in Experimentally Infected Chicks and Turkey Poults

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