Structural organization and thermal properties of the Sb2O3-SbPO4 glass system

The structural organization of Sb2O3-SbPO4 glasses has been studied by FTIR, Raman, P-31 MAS and spin echo NMR, Mossbauer and X-ray absorption spectroscopy (EXAFS and XANES at K and L-3,L-1-Sb edges). The combined results can be explained in terms of two potential mechanisms describing the change of the Sb(m) local environment upon incorporation of Q((4))-type phosphate. The formation of the latter species requires anionic compensation that may be adjusted by (a) formation of non bridging oxygen or (b) formation of SbO4E- groups (E = non-bonding electron pair). The second model is favored.

Structural studies of NaPO3-WO3 glasses by solid state NMR and Raman spectroscopy

Vitreous samples were prepared in the (100 2 x) NaPO3-x WO3 (0 <= x <= 70) glass forming system using conventional melting-quenching methods. The structural evolution of the vitreous network was monitored as a function of composition by thermal analysis, Raman spectroscopy and high resolution one- and two-dimensional P-31 solid state NMR. Addition of WO3 to the NaPO3 glass melt leads to a pronounced increase in the glass transition temperatures, suggesting a significant increase in network connectivity. At the same time Raman spectra indicate that up to about 30 mol% WO3 the tungsten atoms are linked to some non-bridging oxygen atoms (W-O- or W=O bonded species), suggesting that the network modifier sodium oxide is shared to some extent between both network formers. W-O- W bond formation occurs only at WO3 contents exceeding 30 mol%. P-31 magic angle spinning (MAS)-NMR spectra, supported by two-dimensional J-resolved spectroscopy, allow a clear distinction between species having two, one, and zero P-O-P linkages. The possible formation of some anionic tungsten sites suggested from the Raman data implies an average increase in the degree of polymerization for the phosphorus species, which would result in diminished P-31/Na-23 interactions. This prediction is indeed confirmed by P-31{Na-23} and Na-23{P-31} rotational echo double resonance (REDOR) NMR results, which indicate that successive addition of WO3 to NaPO3 glass significantly diminishes the strength of phosphorus-sodium dipole-dipole couplings.

DBMODELING - A database applied to the study of protein targets from genome projects

Genome sequencing efforts are providing us with complete genetic blueprints for hundreds of organisms. We are now faced with assigning, understanding, and modifying the functions of proteins encoded by these genomes. DBMODELING is a relational database of annotated comparative protein structure models and their metabolic pathway characterization, when identified. This procedure was applied to complete genomes such as Mycobacteritum tuberculosis and Xylella fastidiosa. The main interest in the study of metabolic pathways is that some of these pathways are not present in humans, which makes them selective targets for drug design, decreasing the impact of drugs in humans. In the database, there are currently 1116 proteins from two genomes. It can be accessed by any researcher at http://www.biocristalografia.df.ibilce.unesp.br/tools/. This project confirms that homology modeling is a useful tool in structural bioinformatics and that it can be very valuable in annotating genome sequence information, contributing to structural and functional genomics, and analyzing protein-ligand docking.

Multi-scale structural description of siloxane-PPO hybrid ionic conductors doped by sodium salts

Alkaline metal doped organic - inorganic hybrids have potential applications in the field of portable energy sources. Attractive sol - gel derived urea cross-linked polyether, siloxane - PPO ( poly( propylene oxide)) hybrids doped with sodium salts ( NaClO4 and NaBF4) were examined by multi-spectroscopic approach that includes complex impedance, X-ray powder diffraction (XRPD), small angle X-ray scattering (SAXS), Si-29 and Na-23 magic-angle spinning nuclear magnetic resonance (NMR/MAS), Na K-edge X-ray absorption near edge structure (XANES) and Raman spectroscopies. The goals of this work were to determine which cation coordinating site of the host matrix ( ether oxygen atoms or carbonyl oxygen atoms) is active in each of the materials analyzed, its influence on the nanostructure of the samples and its relation with the thermal and electrical properties. The main conclusion derived from this study is that the NaBF4 salt has a much lower solubility in the hybrid matrix than the NaClO4 salt. Furthermore, the addition of a large amount of salt plays a major role in the hybrid nanostructure and electrical properties, modifying the PPO chain conformation, weakening or breaking the hydrogen bond of the polyether - urea associations and changing the polycondensation and aggregation processes involving the siloxane species.

Correlation between structural data and spectroscopic studies of a new beta-diketonate complex with trivalent europium and gadolinium

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Structural refinement, growth process, photoluminescence and photocatalytic properties of (Ba1-xPr2x/3)WO4 crystals synthesized by the coprecipitation method

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

Application of ontologies in peer-to-peer database with routing queries based on ant colony algorithm

A significant set of information stored in different databases around the world, can be shared through peer-topeer databases. With that, is obtained a large base of knowledge, without the need for large investments because they are used existing databases, as well as the infrastructure in place. However, the structural characteristics of peer-topeer, makes complex the process of finding such information. On the other side, these databases are often heterogeneous in their schemas, but semantically similar in their content. A good peer-to-peer databases systems should allow the user access information from databases scattered across the network and receive only the information really relate to your topic of interest. This paper proposes to use ontologies in peer-to-peer database queries to represent the semantics inherent to the data. The main contribution of this work is enable integration between heterogeneous databases, improve the performance of such queries and use the algorithm of optimization Ant Colony to solve the problem of locating information on peer-to-peer networks, which presents an improve of 18% in results. © 2011 IEEE.

Optimization of query results in peer-to-peer database supported by semantics

The development of new technologies that use peer-to-peer networks grows every day, with the object to supply the need of sharing information, resources and services of databases around the world. Among them are the peer-to-peer databases that take advantage of peer-to-peer networks to manage distributed knowledge bases, allowing the sharing of information semantically related but syntactically heterogeneous. However, it is a challenge to ensure the efficient search for information without compromising the autonomy of each node and network flexibility, given the structural characteristics of these networks. On the other hand, some studies propose the use of ontology semantics by assigning standardized categorization of information. The main original contribution of this work is the approach of this problem with a proposal for optimization of queries supported by the Ant Colony algorithm and classification though ontologies. The results show that this strategy enables the semantic support to the searches in peer-to-peer databases, aiming to expand the results without compromising network performance. © 2011 IEEE.

Global integration, disarticulation and competitiveness in Mexico’s electromechanical sector: A structural analysis

This article analyses the dual functioning of the Mexican electromechanical sector between 1994 and 2008, as distinct from other globalized activities. An estimation of labour productivity in 52 industrial classes finds that structural heterogeneity increased particularly in the 1994-2001 subperiod, alongside technical and organizational improvements that were increasingly concentrated in a small number of subsidiary companies of transnational automotive-assembly enterprises. The application of a shift-share technique also revealed the absence of any significant structural change. Lastly, an extension of the methodology to evaluate competitiveness —developed by the Economic Commission for Latin America and the Caribbean (eclac)— and its application to a second database that reclassifies 1,345 foreign trade products, makes it possible to contrast these changes with the dynamism of the global production networks in which the leading firms of the sector in Mexico are engaged.

Artificial Immune Systems Applied to the Analysis of Structural Integrity of a Building

This paper presents the application of artificial immune systems for analysis of the structural integrity of a building. Inspired by a biological process, it uses the negative selection algorithm to perform the identification and characterization of structural failure. This paper presents the application of artificial immune systems for analysis of the structural integrity of a building. Inspired by a biological process, it uses the negative selection algorithm to perform the identification and characterization of structural failure. This methodology can assist professionals in the inspection of mechanical and civil structures, to identify and characterize flaws, in order to perform preventative maintenance to ensure the integrity of the structure and decision-making. In order to evaluate the methodology was made modeling a two-story building and several situations were simulated (base-line condition and improper conditions), yielding a database of signs, which were used as input data for the negative selection algorithm. The results obtained by the present method efficiency, robustness and accuracy.

Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals

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

Analysis of Structural Integrity Using an ARTMAP-Fuzzy Artificial Neural Network

This paper presents the application of artificial neural networks in the analysis of the structural integrity of a building. The main objective is to apply an artificial neural network based on adaptive resonance theory, called ARTMAP-Fuzzy neural network and apply it to the identification and characterization of structural failure. This methodology can help professionals in the inspection of structures, to identify and characterize flaws in order to conduct preventative maintenance to ensure the integrity of the structure and decision-making. In order to validate the methodology was modeled a building of two walk, and from this model were simulated various situations (base-line condition and improper conditions), resulting in a database of signs, which were used as input data for ARTMAP-Fuzzy network. The results show efficiency, robustness and accuracy.

Structural properties of cerium doped siloxane-PMMA hybrid coatings with high anticorrosive performance

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

A relationship between structural and electronic order-disorder effects and optical properties in crystalline TiO2 nanomaterials

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

Structural analysis of embryogenesis of Leiarius marmoratus (Siluriformes: Pimelodidae)

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