Synthesis and crystal phase evaluation of hydroxylapatite using the rietveld-maximum entropy method

Bioceramic systems based on hydroxylapatite (HAP) are an important class of bioactive materials that may promote bone regeneration. The aim of this research was to evaluate how the stoichiometry of HAP influences its microstructural properties when diagnosed using the combined Rietveld method and Maximum entropy method (MEM). The Rietveld Method (RM) is recognizably a powerful tool used to obtain structural and microstructural information of polycrystalline samples analyzed by x-ray diffraction. Latterly have combined the RM with the maximum entropy method (MEM), with the goal of improve structural refinement results. The MEM provides high resolution maps of electron density and their analysis leave the accurate localization of atoms inside of unit cell. Like that, cycles Rietveld-MEM allow an excellent structural refinement In this work, a hydroxylapatite sample obtained by emulsion method had its structure refined using one cycle Rietveld-MEM with x-ray diffraction data. The indices obtained in initial refinement was Rwp = 7.50%, Re = 6.56%, S - 1.14% e RB = 1.03%. After MEM refinement and electron densities maps analysis to correction of atomics positions, the news indicators of Rietveld refinement quality was Rwp = 7.35%, Re = 6.56%, S = 1.12% and RB = 0.75%. The excellent result obtained to RB shows the efficiency of MEM as auxiliary in the refinement of structure of hydroxylapatite by RM.

Towards forecasting and mitigating ionospheric scintillation effects on GNSS

The effect of the ionosphere on the signals of Global Navigation Satellite Systems (GNSS), such as the Global Positionig System (GPS) and the proposed European Galileo, is dependent on the ionospheric electron density, given by its Total Electron Content (TEC). Ionospheric time-varying density irregularities may cause scintillations, which are fluctuations in phase and amplitude of the signals. Scintillations occur more often at equatorial and high latitudes. They can degrade navigation and positioning accuracy and may cause loss of signal tracking, disrupting safety-critical applications, such as marine navigation and civil aviation. This paper addresses the results of initial research carried out on two fronts that are relevant to GNSS users if they are to counter ionospheric scintillations, i.e. forecasting and mitigating their effects. On the forecasting front, the dynamics of scintillation occurrence were analysed during the severe ionospheric storm that took place on the evening of 30 October 2003, using data from a network of GPS Ionospheric Scintillation and TEC Monitor (GISTM) receivers set up in Northern Europe. Previous results [1] indicated that GPS scintillations in that region can originate from ionospheric plasma structures from the American sector. In this paper we describe experiments that enabled confirmation of those findings. On the mitigation front we used the variance of the output error of the GPS receiver DLL (Delay Locked Loop) to modify the least squares stochastic model applied by an ordinary receiver to compute position. This error was modelled according to [2], as a function of the S4 amplitude scintillation index measured by the GISTM receivers. An improvement of up to 21% in relative positioning accuracy was achieved with this technnique.

A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate (β-ZnMoO4) microcrystals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectroscopies. Their optical properties were investigated by ultraviolet-visible (UV-Vis) absorption spectroscopy and PL measurements. First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level have been carried out. XRD patterns, Rietveld refinement, FT-Raman and FT-IR spectra showed that these crystals have a wolframite-type monoclinic structure. The Raman and IR frequencies experimental results are in reasonable agreement with theoretically calculated results. UV-Vis absorption measurements shows an optical band gap value of 3.17 eV, while the calculated band structure has a value of 3.22 eV. The density of states indicate that the main orbitals involved in the electronic structure of β-ZnMoO4 crystals are (O 2p-valence band and Mo 4d-conduction band). Finally, PL properties of β-ZnMoO4 crystals are explained by means of distortions effects in octahedral [ZnO6] and [MoO6] clusters and inhomogeneous electronic distribution into the lattice with the electron density map. © 2013 Elsevier Ltd. All rights reserved.

Influência da estrutura de corantes azo na cinética de degradação por processo foto-Feton e ferro zero e na toxicidade

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Investigações preliminares sobre a influência do clima espacial no posicionamento relativo com GNSS

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Degradação de antibióticos sulfonamidas por processo foto-Feton: identificação de intermediários

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study

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

Ultrastructural Study of the Denervated Diaphragm in Rats

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Crystallization and preliminary X-ray crystallographic analysis of importin-alpha from Neurospora crassa

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

Impacto de tempestade geomagnética na ionosfera e no posicionamento com GNSS: estudo de caso para 20 de novembro de 2003 na região brasileira

The goal of this paper is to analyze the influence of the intense geomagnetic storms in the ionosphere and GNSS (GPS) positioning. It was analyzed the effects of intense geomagnetic storm of November 20th 2003 using GPS data from RBMC (Brazilian Network for Continuous Monitoring) located in different sites in the Brazilian region and ionosphere global maps. While analyzing the results, it can be observed an increase in the electron density of the ionosphere in the regions near to the geomagnetic equator in the afternoon on the day of the storm. In the period after the sunset of the storm day, there is an increase in the density of free electrons and ionospheric irregularities in regions furthest from the geomagnetic equator, when compared to geomagnetically quiet days. When the positioning point is analyzed, it is observed high discrepancies values in planimetry and altimetry at the same position for periods of changes that occurred in the ionosphere, especially for the GPS stations located furthest from the geomagnetic equator in the period after the sunset Sun.

Análise da viabilidade de simulações com feixes de prótons de 100, 150, 200 e 250 MeV em alvos heterogêneos

In the recent years, the use of proton beams in radiotherapy has been an outstanding progress (SMITH, 2006). Up to now, computed tomography (CT) is a prerequisite for treatment planning in this kind of therapy because it provides the electron density distribution required for calculation of dose and the interval of doses. However, the use of CT images for proton treatment planning ignores fundamental differences in physical interaction processes between photons and protons and is, therefore, potentially inaccurate (SADROZINSKI, 2004). Proton CT (pCT) can in principle directly measure the density distribution needed in a patient for the dose distribution (SCHULTE, et al, 2004). One important problem that should be solved is the implementation of image reconstruction algorithms. In this sense, it is necessary to know how the presence of materials with different density and composition interfere in the energy deposition by ionization and coulomb excitation, during its trajectory. The study was conducted in two stages, was used in both the program SRIM (The Stopping and Range of Ions in Matter) to perform simulations of the interaction of proton beams with pencil beam type. In the first step we used the energies in the range of 100-250 MeV (ZIEGLER, 1999). The targets were set to 50 mm in length for the beam of 100 MeV, due to its interaction with the target, and short-range, and 70 mm for 150, 200 and 250 MeV The target was composed of liquid water and a layer of 6 mm cortical bone (ICRP). It were made 9 simulations varying the position of the heterogeneity of 5 mm. In the second step the energy of 250 MeV was taken out from the simulations, due to its greater energy and less interaction. The targets were diminished to 50 mm thick to standardize the simulations. The layer of bone was divided into two equal parts and both were put in the ends of the target... (Complete abstract click electronic access below)

Síntese, caracterização e estudo do comportamento térmico dos oxanatos de lantanídeos(III) e de ítrio(III), no estado sólido

Pós-graduação em Química - IQ

Análise da cintilação ionosférica no Brasil empregando GNSS e técnicas de mineração e visualização de dados

Pós-graduação em Ciências Cartográficas - FCT

Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.