Joint Experimental and Theoretical Analysis of Order Disorder Effects in Cubic BaZrO(3) Assembled Nanoparticles under Decaoctahedral Shape

Periodic first-principles calculations based on density functional theory at the B3LYP level has been carried out to investigate the photoluminescence (PL) emission of BaZrO(3) assembled nanoparticles at room temperature. The defect created in the nanocrystals and their resultant electronic features lead to a diversification of electronic recombination within the BaZrO(3) band gap. Its optical phenomena are discussed in the light of photoluminescence emission at the green-yellow region around 570 nm. The theoretical model for displaced atoms and/or angular changes leads to the breaking of the local symmetry, which is based on the refined structure provided by Rietveld methodology. For each situation a band structure, charge mapping, and density of states were built and analyzed. X-ray diffraction (XRD) patterns, UV-vis measurements, and field emission scanning electron microscopy (FE-SEM) images are essential for a full evaluation of the crystal structure and morphology.

Er : YAB nanoparticles and vitreous thin films by the polymeric precursor method

The synthesis of Y(0.9)Er(0.1)Al(3)(BO(3))(4) crystalline powders and vitreous thin films were studied. Precursor solutions were obtained using a modified polymeric precursor method using D-sorbitol as complexant agent. The chemical reactions were described. Y(0.)9Er(0.1)Al(3)(BO(3))(4) composition presents good thermal stability with regard to crystallization. The Y(0.9)Er(0.1)Al(3)(BO(3))(4) crystallized phase can be obtained at 1,150 degrees C, in agreement with other authors. Crack- and porosity-free films were obtained with very small grain size and low RMS roughness. The films thickness revealed to be linearly dependent on precursor solution viscosity, being the value of 25 mPa s useful to prepare high-quality amorphous multi-layers (up to similar to 800 nm) at 740 degrees C during 2 h onto silica substrates by spin coating with a gyrset technology.

Two- and three-dimensional shape fabric analysis by the intercept method in grey levels

The count intercept is a robust method for the numerical analysis of fabrics Launeau and Robin (1996). It counts the number of intersections between a set of parallel scan lines and a mineral phase, which must be identified on a digital image. However, the method is only sensitive to boundaries and therefore supposes the user has some knowledge about their significance. The aim of this paper is to show that a proper grey level detection of boundaries along scan lines is sufficient to calculate the two-dimensional anisotropy of grain or crystal distributions without any particular image processing. Populations of grains and crystals usually display elliptical anisotropies in rocks. When confirmed by the intercept analysis, a combination of a minimum of 3 mean length intercept roses, taken on 3 more or less perpendicular sections, allows the calculation of 3-dimensional ellipsoids and the determination of their standard deviation with direction and intensity in 3 dimensions as well. The feasibility of this quick method is attested by numerous examples on theoretical objects deformed by active and passive deformation, on BSE images of synthetic magma flow, on drawing or direct analysis of thin section pictures of sandstones and on digital images of granites directly taken and measured in the field. (C) 2010 Elsevier B.V. All rights reserved.

Structural analysis of the Itapucumi Group in the Vallemi region, northern Paraguay: Evidence of a new Brasiliano/Pan-African mobile belt

The Neoproterozoic (Ediacaran) Itapucumi Group in northern Paraguay is composed of carbonate and siliciclastic rocks, including ooid grainstones, marls, shales and sandstones, containing Cloudina fossils in the eastern region. It is almost undeformed over the Rio Apa Cratonic Block but shows a strong deformational pattern at its western edge. A detailed structural analysis of the Itapucumi Group was conducted in the Vallemi Mine, along with a regional survey in other outcrops downstream in the Paraguay River and in the San Alfredo, Cerro Paiva and Sargent Jose E. Lopez regions. In the main Vallemi quarry, the structural style is characterized by an axial-plane slaty cleavage in open to isoclinal folds, sometimes overturned, associated with N-S trending thrust faults and shear zones of E-vergence and with a low-grade chlorite zone metamorphism. The structural data presented here are compatible with the hypothesis of a newly recognized mobile belt on the western side of the Rio Apa Cratonic Block, with opposite vergence to that of the Paraguay Mobile Belt in Brazil. Both belts are related to the Late Brasiliano/Pan-African tectonic cycle with a Lower Cambrian deformation and metamorphism age. The deformation could be due to the late collision of the Amazonian Craton with the remainder of Western Gondwana or to the western active plate boundary related to the Pampean Belt. The structural and lithologic differences between the western Itapucumi Group in the Vallemi and Paraguay River region and the eastern region, near San Alfredo and Cerro Paiva, suggest that this group could be divided into two lithostratigraphic units, but more stratigraphic and geochronological analyses are required to confirm this possibility. (C) 2010 Elsevier Ltd. All rights reserved.

Automated two-dimensional separation flow system with electrochemical preconcentration, stripping, capillary electrophoresis and contactless conductivity detection for trace metal ion analysis

This paper describes the automation of a fully electrochemical system for preconcentration, cleanup, separation and detection, comprising the hyphenation of a thin layer electrochemical flow cell with CE coupled with contactless conductivity detection (CE-C(4)D). Traces of heavy metal ions were extracted from the pulsed-flowing sample and accumulated on a glassy carbon working electrode by electroreduction for some minutes. Anodic stripping of the accumulated metals was synchronized with hydrodynamic injection into the capillary. The effect of the angle of the slant polished tip of the CE capillary and its orientation against the working electrode in the electrochemical preconcentration (EPC) flow cell and of the accumulation time were studied, aiming at maximum CE-C(4)D signal enhancement. After 6 min of EPC, enhancement factors close to 50 times were obtained for thallium, lead, cadmium and copper ions, and about 16 for zinc ions. Limits of detection below 25 nmol/L were estimated for all target analytes but zinc. A second separation dimension was added to the CE separation capabilities by staircase scanning of the potentiostatic deposition and/or stripping potentials of metal ions, as implemented with the EPC-CE-C(4)D flow system. A matrix exchange between the deposition and stripping steps, highly valuable for sample cleanup, can be straightforwardly programmed with the multi-pumping flow management system. The automated simultaneous determination of the traces of five accumulable heavy metals together with four non-accumulated alkaline and alkaline earth metals in a single run was demonstrated, to highlight the potentiality of the system.

Photocatalytic degradation of methylene blue by TiO(2)-Cu thin films: Theoretical and experimental study

In this work the effect of doping concentration and depth profile of Cu atoms on the photocatalytic and surface properties of TiO(2) films were studied. TiO(2) films of about 200 nn thickness were deposited on glass substrates on which a thin Cu layer (5 nm) was deposited. The films were annealed during 1 s to 100 degrees C and 400 degrees C, followed by chemical etching of the Cu film. The grazing incidence X-ray fluorescence measurements showed a thermal induced migration of Cu atoms to depths between 7 and 31 nm. The X-ray photoelectron spectroscopy analysis detected the presence of TiO(2), Cu(2)O and Cu(0) phases and an increasing Cu content with the annealing temperature. The change of the surface properties was monitored by the increasing red-shift and absorption of the ultraviolet-visible spectra. Contact angle measurements revealed the formation of a highly hydrophilic surface for the film having a medium Cu concentration. For this sample photocatalytic assays, performed by methylene blue discoloration, show the highest activity. The proposed mechanism of the catalytic effect, taking place on Ti/Cu sites, is supported by results obtained by theoretical calculations. (C) 2010 Elsevier B.V. All rights reserved.

Leakage current, ferroelectric and structural properties in Pb(1-x)Ba(x)TiO(3) thin films prepared by chemical route

Single-phase perovskite structure Pb(1-x)Ba(x)TiO(3) thin films (x = 0.30, 0.50 and 0.70) were deposited on Pt/Ti/SiO(2)/Si substrates by the spin-coating technique. The dielectric study reveals that the thin films undergo a diffuse type ferroelectric phase transition, which shows a broad peak. An increase of the diffusivity degree with the increasing Barium contents was observed, and it was associated to a grain decrease in the studied composition range. The temperature dependence of the phonon frequencies was used to characterize the phase transition temperatures. Raman modes persist above tetragonal to cubic phase transition temperature, although all optical modes should be Raman inactive. The origin of these modes was interpreted in terms of breakdown of the local cubic symmetry by chemical disorder. The absence of a well-defined transition temperature and the presence of broad bands in some interval temperature above FE-PE phase transition temperature Suggested a diffuse type phase transition. This result corroborates the dielectric constant versus temperature data, which showed a broad ferroelectric phase transition in these thin films. The leakage Current density of the PBT thin films was studied at different temperatures and the data follow the Schottky emission model. Through this analysis the Schottky barrier height values 0.75, 0.53 and 0.34 eV were obtained to the PBT70, PBT50 and PBT30 thin films, respectively. (C) 2008 Elsevier Ltd. All rights reserved.

Load Adapted Solar Thermal Combisystems - Optical Analysis and Systems Optimization

In a northern European climate a typical solar combisystem for a single family house normally saves between 10 and 30 % of the auxiliary energy needed for space heating and domestic water heating. It is considered uneconomical to dimension systems for higher energy savings. Overheating problems may also occur. One way of avoiding these problems is to use a collector that is designed so that it has a low optical efficiency in summer, when the solar elevation is high and the load is small, and a high optical efficiency in early spring and late fall when the solar elevation is low and the load is large.The study investigates the possibilities to design the system and, in particular, the collector optics, in order to match the system performance with the yearly variations of the heating load and the solar irradiation. It seems possible to design practically viable load adapted collectors, and to use them for whole roofs ( 40 m2) without causing more overheating stress on the system than with a standard 10 m2 system. The load adapted collectors collect roughly as much energy per unit area as flat plate collectors, but they may be produced at a lower cost due to lower material costs. There is an additional potential for a cost reduction since it is possible to design the load adapted collector for low stagnation temperatures making it possible to use less expensive materials. One and the same collector design is suitable for a wide range of system sizes and roof inclinations. The report contains descriptions of optimized collector designs, properties of realistic collectors, and results of calculations of system output, stagnation performance and cost performance. Appropriate computer tools for optical analysis, optimization of collectors in systems and a very fast simulation model have been developed.

Gas-filled, flat plate solar collectors

This work treats the thermal and mechanical performances of gas-filled, flat plate solar collectors in order to achieve a better performance than that of air filled collectors. The gases examined are argon, krypton and xenon which all have lower thermal conductivity than air. The absorber is formed as a tray connected to the glass. The pressure of the gas inside is near to the ambient and since the gas volume will vary as the temperature changes, there are potential risks for fatigue in the material. One heat transfer model and one mechanical model were built. The mechanical model gave stresses and information on the movements. The factors of safety were calculated from the stresses, and the movements were used as input for the heat transfer model where the thermal performance was calculated. It is shown that gas-filled, flat plate solar collectors can be designed to achieve good thermal performance at a competitive cost. The best yield is achieved with a xenon gas filling together with a normal thick absorber, where normal thick means a 0.25 mm copper absorber. However, a great deal of energy is needed to produce the xenon gas, and if this aspect is taken into account, the krypton filling is better. Good thermal performance can also be achieved using less material; a collector with a 0.1 mm thick copper absorber and the third best gas, which is argon, still gives a better operating performance than a common, commercially produced, air filled collector with a 0.25 mm absorber. When manufacturing gas-filled flat plate solar collectors, one way of decreasing the total material costs significantly, is by changing absorber material from copper to aluminium. Best yield per monetary outlay is given by a thin (0.3 mm) alu-minium absorber with an argon filling. A high factor of safety is achieved with thin absorbers, large absorber areas, rectangular constructions with long tubes and short distances between glass and absorber. The latter will also give a thin layer of gas which gives good thermal performance. The only doubtii ful construction is an argon filled collector with a normal thick (> 0.50 mm) aluminium absorber. In general, an assessment of the stresses for the proposed construction together with appropriate tests are recommended before manufacturing, since it is hard to predict the factor of safety; if one part is reinforced, some other parts can experience more stress and the factor of safety actually drops.

Viewshed Analysis of the Lands of Belgrade Regional Conservation Alliance

The Belgrade Regional Conservation Alliance (BRCA) has acquired a great deal of land in the Belgrade Lakes region of Maine and is currently in negotiations on many pieces of land throughout the area. Data available online from the Maine Office of GIS, and data from the BRCA were used to carry out this analysis. One area of interest is Mount Phillip, the summit of which the BRCA recently acquired. There is a good view to the south of the mountain, but the potential view to the east and north is in question. This study analyzed the view from the top of the mountain, focusing on two landmarks: Mosher Hill to the east, and North Pond to the north. The analysis shows that both Mosher Hill and North Pond can be seen well from Mount Phillip. These results could help the BRCA both by adding weight to their negotiations to protect Mosher Hill, as well as influencing their decision whether or not to thin part of the forest on Mount Phillip to open up the view of North Pond that is currently blocked.

Bayesian analysis of random regression models using B-splines to model test-day milk yield of Holstein cattle in Brazil

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Wine classification by taste sensors made from ultra-thin films and using neural networks

This paper reports on a sensor array able to distinguish tastes and used to classify red wines. The array comprises sensing units made from Langmuir-Blodgett (LB) films of conducting polymers and lipids and layer-by-layer (LBL) films from chitosan deposited onto gold interdigitated electrodes. Using impedance spectroscopy as the principle of detection, we show that distinct clusters can be identified in principal component analysis (PCA) plots for six types of red wine. Distinction can be made with regard to vintage, vineyard and brands of the red wine. Furthermore, if the data are treated with artificial neural networks (ANNs), this artificial tongue can identify wine samples stored under different conditions. This is illustrated by considering 900 wine samples, obtained with 30 measurements for each of the five bottles of the six wines, which could be recognised with 100% accuracy using the algorithms Standard Backpropagation and Backpropagation momentum in the ANNs. (C) 2003 Elsevier B.V. All rights reserved.

An electrochemical sensor for (L)-dopa based on oxovanadium-salen thin film electrode applied flow injection system

An oxovanadium-salen complex (NAP-ethylene-bis(salicylidenciminato) oxovanadium) thin film deposited on a graphite-polyurethane electrode was investigated with regard to its potential use for detection of L-dopa in flow injection system. The oxovanadium(IV)/oxovanadium(V) redox couple of the modified electrode was found to mediate the L-dopa oxidation before its use in the FIA system. Experimental parameters, such as pH of the carrier solution, flow rate, sample volume injection and probable interferents were investigated. Under the optimized FIA conditions, the amperometric signal was linearly dependent on the L-dopa concentration over the range 1.0 x 10(-1) to 1.0 x 10(-4) mol L-1 (I-anodic, mu A) = 0.01 + 0.25 [L-dopa mu mol L-1]) with a detection limit (S/N = 3) of 8.0 x 10(-7) mol L-1 and a sampling frequency of 90 h(-1) was achieved. For a concentration of 1.0 x 10(-5) mol L-1 L-dopa, the R.S.D. of nine consecutive measurements was 3.7%. (c) 2006 Elsevier B.V. All rights reserved.

Molecular architecture of thin films fabricated via physical vapor deposition and containing a poly(azo)urethane

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

Group analysis method for fission track thermochronology

A methodology to obtain ages and thermal histories of sets of apatite samples from localities with geologically compatible characteristics is described. A methodology exploring the fact that samples with similar geological characteristics should present the same thermal history is proposed. This approach can contribute for the obtainment of more conclusive results by analysing fewer samples than it is necessary when the samples are individually analysed. In order to determine the ages, we use the absolute neutron dosimetry through thin films of natural uranium along with lambda(f) = 8.46 x 10(-17) a(-1). As an example of application of the proposed methodology, we analyse samples collected in a Brazilian region, Sao Francisco Craton, which experienced low tectonic activity. (C) 2008 Elsevier Ltd. All rights reserved.