Origin of photo luminescence in SrTiO3: a combined experimental and theoretical study

A joint experimental and theoretical study has been carried out to rationalize the photoluminescence properties of SrTiO3 perovskite thin films synthesized through a soft chemical processing. Only the amorphous samples present photoluminescence at room temperature. From the theoretical side, first principles quantum mechanical techniques, based on density functional theory at B3LYP level, have been employed to study the electronic structure of a crystalline (ST-c) and an asymmetric (ST-a) model. Electronic properties are analyzed in the light of the experimental results and their relevance in relation to the PL behavior of ST is discussed. (C) 2004 Elsevier B.V. All rights reserved.

Room-temperature photoluminescence of BaTiO3: Joint experimental and theoretical study

Strong photoluminescent emission has been measured at room temperature for noncrystalline BaT'O-3 (BT) perovskite powders. A joint experimental and theoretical study has been carried out to rationalize this phenomenon. From the experimental side, BT powder samples have been synthesized following a soft chemical processing, their crystal structure has been confirmed by x-ray data and the corresponding photoluminescence (PL) properties have been measured. Only the structurally disordered samples present PL at room temperature. From the theoretical side, first-principles quantum-mechanical techniques, based on density-functional theory at the B3LYP level, have been employed to study the electronic structure of crystalline (BT-c) and asymmetric (BT-a) models. Theoretical and experimental results are found to be consistent and their confrontation leads to an interpretation of the PL apparition at room temperature in the structurally disordered powders.

Towards an insight on the photoluminescence of disordered CaWO4 from a joint experimental and theoretical analysis

A joint experimental and theoretical study has been carried out to rationalize for the first time the photoluminescence (PL) properties of disordered CaWO4 (CWO) thin films. From the experimental side, thin films of CWO have been synthesized following a soft chemical processing, their structure has been confirmed by X-ray diffraction data and corresponding PL properties have been measured using the 488 nm line of an argon ion laser. Although we observe PL at room temperature for the crystalline thin films, the structurally disordered samples present much more intense emission. From the theoretical side, first principles quantum mechanical calculations, based on density functional theory at B3LYP level, have been employed to study the electronic structure of a crystalline (CWO-c) and asymmetric (CWO-a) periodic model. Electronic properties are analyzed in the light of the experimental results and their relevance in relation to the PL behavior of CWO is discussed. The symmetry breaking process on going from CWO-c to CWO-a creates localized electronic levels above the valence band and a negative charge transfer process takes place from threefold, WO3, to fourfold, WO4,. tungsten coordinations. The correlation of both effects seems to be responsible for the PL of amorphous CWO. (c) 2005 Elsevier B.V. All rights reserved.

Indicators of soil degradation in urban forests: Physical and chemical parameters

The fragmentation of forest habitats in urban areas has aroused increasing interest in recent years according to the growing environmental problems. The fragmentation of theses ecosystems is caused, in general, by the pressure of housing, agriculture and industry, causing losses in biodiversity and problems of soil degradation in the border areas of theses remnants. The establishment of indicators of soil degradation becomes essential for the implementation of conservation and reclamation. This study analyzes physical and chemical characteristics of soil under different forms of vegetation in the forest surrounding the Quilombo Forest, located in Campinas/SP - Brazil, and examines the possibility of using these indices as indicators of environmental degradation in urban remnants. The parameters analyzed were: specific weight natural (γn), specific weight of solids (γs) Ca, P, K, Mg, pH, organic matter, H + Al, Sum of Base (SB) Percent Base Saturation (V%), Cation Exchange Capacity (CEC). The study shows that in general the different forms of land used in the study area significantly changed (or according to) the physical aspects of soil The porosity and voids of the soil stood out as the best indicators of soil physical degradation in the layer 0-20 cm deep. In relation to chemical indices, the soil under the cultivation of cane sugar had a significantly higher pH, K, Ca, Mg and sum of bases. The areas of forest showed higher levels of phosphorus, organic matter and CEC, indicating the importance of maintaining vegetation and replacement for the cycling of organic matter.

Experimental and Theoretical Investigations of Electronic Structure and Photoluminescence Properties of beta-Ag2MoO4 Microcrystals

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

TiO2 synthesized by microwave assisted solvothermal method: Experimental and theoretical evaluation

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

Physical and chemical matrix effects in soil carbon quantification using laser-induced breakdown spectroscopy

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

Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Purification, characterization, crystallization and theoretical molecular modeling of gyroxin fraction from Crotalus durissus terrificus venom (Laurenti, 1768)

The venom of Crotalus durissus terrificus snakes presents various substances, including a serine protease with thrombin-like activity, called gyroxin, that clots plasmatic fibrinogen and promote the fibrin formation. The aim of this study was to purify and structurally characterize the gyroxin enzyme from Crotalus durissus terrificus venom. For isolation and purification, the following methods were employed: gel filtration on Sephadex G75 column and affinity chromatography on benzamidine Sepharose 6B; 12% SDS-PAGE under reducing conditions; N-terminal sequence analysis; cDNA cloning and expression through RT-PCR and crystallization tests. Theoretical molecular modeling was performed using bioinformatics tools based on comparative analysis of other serine proteases deposited in the NCBI (National Center for Biotechnology Information) database. Protein N-terminal sequencing produced a single chain with a molecular mass of similar to 30 kDa while its full-length cDNA had 714 bp which encoded a mature protein containing 238 amino acids. Crystals were obtained from the solutions 2 and 5 of the Crystal Screen Kit (R), two and one respectively, that reveal the protein constitution of the sample. For multiple sequence alignments of gyroxin-like B2.1 with six other serine proteases obtained from snake venoms (SVSPs), the preservation of cysteine residues and their main structural elements (alpha-helices, beta-barrel and loops) was indicated. The localization of the catalytic triad in His57, Asp102 and Ser198 as well as S1 and S2 specific activity sites in Thr193 and Gli215 amino acids was pointed. The area of recognition and cleavage of fibrinogen in SVSPs for modeling gyroxin B2.1 sequence was located at Arg60, Arg72, Gln75, Arg81, Arg82, Lis85, Glu86 and Lis87 residues. Theoretical modeling of gyroxin fraction generated a classical structure consisting of two alpha-helices, two beta-barrel structures, five disulfide bridges and loops in positions 37, 60, 70, 99, 148, 174 and 218. These results provided information about the functional structure of gyroxin allowing its application in the design of new drugs.

Physical and chemical characterization of yellow mangosteen fruits

O trabalho teve como objetivo a caracterização físico-química de frutos de mangostão amarelo (Garcinia xanthochymus Hook). Seis amostras de 25 frutos cada foram colhidas em plantas de mangostão amarelo do Banco Ativo de Germoplasma da Universidade Estadual Paulista e caracterizadas pela avaliação de diâmetro e altura, peso, percentagem e número de sementes por fruto, percentagem de casca, percentagem de polpa, sólidos solúveis (SS), acidez titulável (AT), vitamina C e relação SS/AT. O mangostão amarelo tem boas qualidades tecnológicas e é uma fonte intermediária de vitamina C com conteúdo médio de 120,33 mg/100g de fruta fresca.

EFFECT of DIFFERENT SOLID AMOUNTS IN THE PHYSICAL and MICROSCOPICAL PROPERTIES of SiC POROUS CERAMICS

The presence of pores in ceramics is directly related to the chosen forming process. So, in the starch consolidation method, the ceramics show, after burning, pores with morphology similar to that presented by this organic material. on the other hand, the increase in solid load leads up to alterations in dispersion viscosity, increasing the thermal stresses during drying and sintering processes. In order to verify the solid percentage influence in ceramic final properties, samples were prepared with silicon carbide in different compositions using or not starch as binder agent and pore forming element. The characterization of the ceramic pieces was performed by superficial roughness measurements, porosity besides by optical and scanning electron microscopy. The results showed ceramics with SiC and starch presented physical and microscopic properties slightly higher in relation to those with only ceramic powder in their composition. The presence of organic material, agglomerated and foam during the forming were essential for the final properties of the studied samples.

Physical and mechanical properties of thermally modified wood from E. grandis

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

Modelling the effect of the physical and chemical characteristics of the materials used as casing layers on the production parameters of Agaricus bisporus

The aim of this research was to show the mathematical data obtained through the correlations found between the physical and chemical characteristics of casing layers and the final mushrooms' properties. For this purpose, 8 casing layers were used: soil, soil + peat moss, soil + black peat, soil + composted pine bark, soil + coconut fibre pith, soil + wood fibre, soil + composted vine shoots and, finally, the casing of La Rioja subjected to the ruffling practice. The conclusion that interplays in the fructification process with only the physical and chemical characteristics of casing are complicated was drawn. The mathematical data obtained in earliness could be explained in non-ruffled cultivation. The variability observed for the mushroom weight and the mushroom diameter variables could be explained in both ruffled and non-ruffled cultivations. Finally, the properties of the final quality of mushrooms were established by regression analysis.

Physical and chemical changes in juvenile and mature woods of Pinus elliottii var. elliottii by thermal modification

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

Experimental and theoretical correlation of very intense visible green photoluminescence in BaZrO3 powders

Very intense visible green photoluminescence (PL) was observed at room temperature in structurally ordered-disordered BaZrO3 powders. Ab initio calculations, ultraviolet-visible absorption spectroscopy, electron paramagnetic resonance, and PL were performed. Theoretical and experimental results showed that local defects in the cubic structure caused by [ZrO5 center dot V-O(z)] complex clusters, where V-O(z) = V-O(x), V-O(center dot), and V-O(center dot center dot), play an important role in the formation of hole-electron pairs, giving rise to a charge gradient in the structure which is responsible for PL emission. (c) 2008 American Institute of Physics.