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)

Ditregra - An auxiliary program for structural determination of diterpenes

This work describes the creation of heuristics rules based on 13C-NMR spectroscopy that characterize several skeletal types of diterpenes. Using a collection of 2745 spectra we built a database linked to the expert system SISTEMAT. Several programs were applied to the database in order to discover characteristic signals that identify with a good performance, a large diversity of skeletal types. The heuristic approach used was able to differentiate groups of skeletons based firstly on the number of primary, secondary, tertiary and quaternary carbons, and secondly the program searches, for each group, if there are ranges of chemical shifts that identifies specific skeletal type. The program was checked with 100 new structures recently published and was able to identify the correct skeleton in 65 of the studied cases. When the skeleton has several hundreds of compounds, for example, the labdanes, the program employs the concept of subskeletal, and does not classify in the same group labdanes with double bounds at different positions. The chemical shift ranges for each subskeletal types and the structures of all skeletal types are given. The consultation program can be obtained from the authors. © 1997 - IOS Press. All rights reserved.

Structural aspects of polyanion and hydrophobically modified polycation multilayers on hydrophilic or hydrophobic surfaces

Multilayer films of carboxymethylcellulose (CMC), a polyanion, and bromide salts of poly(4-vinylpyridine) quaternized with linear aliphatic chains of 2 (ethyl) and 5 (pentyl) carbon atoms, coded as QPVP-C2 and QPVP-C5, respectively, were fabricated by layer-by-layer (LbL) self-assembly onto Si/SiO2 wafers (hydrophilic substrate) or polystyrene, PS, films (hydrophobic substrate). The films were characterized by means of ex situ and in situ ellipsometry, atomic force microscopy (AFM), contact angle measurements and sum frequency generation vibrational spectroscopy (SFG). Antimicrobial tests were used to assess the exposure of pyridinium moieties to the aqueous medium. In situ ellipsometry indicated that for Si/SiO2 the chains were more expanded than the PS films and both substrates systems composed of QPVP-C5 were thicker than those with QPVP-C2. For dried layers, the alkyl side group size had a small effect on the thickness evolution, regardless of the substrate. At pH 2 the multilayers showed high resistance, evidencing that the build-up is driven not only by cooperative polymer-polymer ion pairing, but also by hydrophobic interactions between the alkyl side chains. The LbL films became irregular as the number of depositions increased. After the last deposition, the wettability of QPVP-C2 or QPVP-C5 terminated systems on the Si/SiO2 wafers and PS films were similar, except for QPVP-C2 on Si/SiO2 wafers. Unlike the morphology observed for LbL films on Si/SiO2 wafers, PS induced the formation of porous structures. SFG showed that in air the molecular orientation of pyridinium groups in multilayers with QPVP-C5 was stronger than in those containing QPVP-C2. The exposure of pyridinium moieties to the aqueous medium was more pronounced when the LbL were assembled on Si/SiO2 wafers.

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

Barium praseodymium tungstate (Ba1-xPr2x/3)WO4 crystals with (x = 0, 0.01, and 0.02) were prepared by the coprecipitation method. These crystals were structurally characterized by X-ray diffraction (XRD), Rietveld refinements, Fourier-transform Raman (FT-Raman) and Fourier-transform infrared (FT-IR) spectroscopies. The shape and size of these crystals were observed by field emission scanning electron microcopy (FE-SEM). Their optical properties were investigated by ultraviolet visible (UV-vis) absorption and photoluminescence (PL) measurements. Moreover, we have studied the photocatalytic (PC) activity of crystals for degradation of rhodamine B (RhB) dye. XRD patterns, Rietveld refinements data, FT-Raman and FT-IR spectroscopies indicate that all crystals exhibit a tetragonal structure without deleterious phases. FT-Raman spectra exhibited 13 Raman-active modes in a range from 50 to 1000 cm(-1), while FT-IR spectra have 8 infrared active modes in a range from 200 to 1050 cm(-1). FE-SEM images showed different shapes (bonbon-, spindle-, rice-and flake-like) as well as a reduction in the crystal size with an increase in Pr3+ ions. A possible growth process was proposed for these crystals. UV-vis absorption measurements revealed a decrease in optical band gap values with an increase of Pr3+ into the matrix. An intense green PL emission was noted for (Ba1-xPr2x/3)WO4 crystals (x = 0), while crystals with (x = 0.01 and 0.02) produced a reduction in the wide band PL emission and the narrow band PL emission which is related to f-f transitions from Pr3+ ions. High photocatalytic efficiency was verified for the bonbon-like BaWO4 crystals as a catalyst in the degradation of the RhB dye after 25 min under UV-light. Finally, we discuss possible mechanisms for PL and PC properties of these crystals.

Purification, characterization and structural determination of chitinases produced by Moniliophthora perniciosa

The enzyme chitinase from Moniliophthora perniciosa the causative agent of the witches' broom disease in Theobroma cacao, was partially purified with ammonium sulfate and filtration by Sephacryl S-200 using sodium phosphate as an extraction buffer. Response surface methodology (RSM) was used to determine the optimum pH and temperature conditions. Four different isoenzymes were obtained: ChitMp I, ChitMp II, ChitMp III and ChitMp IV. ChitMp I had an optimum temperature at 44-73ºC and an optimum pH at 7.0-8.4. ChitMp II had an optimum temperature at 45-73ºC and an optimum pH at 7.0-8.4. ChitMp III had an optimum temperature at 54-67ºC and an optimum pH at 7.3-8.8. ChitMp IV had an optimum temperature at 60ºC and an optimum pH at 7.0. For the computational biology, the primary sequence was determined in silico from the database of the Genome/Proteome Project of M. perniciosa, yielding a sequence with 564 bp and 188 amino acids that was used for the three-dimensional design in a comparative modeling methodology. The generated models were submitted to validation using Procheck 3.0 and ANOLEA. The model proposed for the chitinase was subjected to a dynamic analysis over a 1 ns interval, resulting in a model with 91.7% of the residues occupying favorable places on the Ramachandran plot and an RMS of 2.68.