Analyzing the n→π* Electronic Transition of Formaldehyde in Water. A Sequential Monte Carlo/Time-Dependent Density Functional Theory

The n→π* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.

Food profitability affects intranidal recruitment behaviour in the stingless bee Nannotrigona testaceicornis

Does the food's sugar concentration affect recruitment behaviour in the stingless bee Nan-notrigona testaceicornis? We recorded intranidal forager behaviour while offering sugar water of constant, increasing, or decreasing concentrations. Running speed was not correlated with sugar concentration but the jostling contacts/sec were. Food profitability also affected the recruiter's thorax vibrations: Pulse duration and duty cycle followed both concentration increases and decreases. Sugar concentration also influenced the number of recruited bees. In comparison to the phylogenetically closely related Scaptotrigona, Nan-notrigona's intranidal recruitment behaviour showed a more elaborate association with food profitability. This is likely to reflect differences in ecology and foraging strategies as Nannotrigona - in contrast to Scaptotrigona - does not lay scent trails to guide recruits to a food source.

Predictability Analysis of Voice Signals Analyzing Healthy and Pathologic Samples

Research Foundation of the State of Sao Paulo (FAPESP)

Analyzing static three-dimensional elastic domains with a new infinite boundary element formulation

A new two-dimensionally mapped infinite boundary element (IBE) is presented. The formulation is based on a triangular boundary element (BE) with linear shape functions instead of the quadrilateral IBEs usually found in the literature. The infinite solids analyzed are assumed to be three-dimensional, linear-elastic and isotropic, and Kelvin fundamental solutions are employed. One advantage of the proposed formulation over quadratic or higher order elements is that no additional degrees of freedom are added to the original BE mesh by the presence of the IBEs. Thus, the IBEs allow the mesh to be reduced without compromising the accuracy of the result. Two examples are presented, in which the numerical results show good agreement with authors using quadrilateral IBEs and analytical solutions. (C) 2010 Elsevier Ltd. All rights reserved.

Exergy-based method for analyzing the composition of the electricity cost generated in gas-fired combined cycle plants

The proposed method to analyze the composition of the cost of electricity is based on the energy conversion processes and the destruction of the exergy through the several thermodynamic processes that comprise a combined cycle power plant. The method uses thermoeconomics to evaluate and allocate the cost of exergy throughout the processes, considering costs related to inputs and investment in equipment. Although the concept may be applied to any combined cycle or cogeneration plant, this work develops only the mathematical modeling for three-pressure heat recovery steam generator (HRSG) configurations and total condensation of the produced steam. It is possible to study any n x 1 plant configuration (n sets of gas turbine and HRSGs associated to one steam turbine generator and condenser) with the developed model, assuming that every train operates identically and in steady state. The presented model was conceived from a complex configuration of a real power plant, over which variations may be applied in order to adapt it to a defined configuration under study [Borelli SJS. Method for the analysis of the composition of electricity costs in combined cycle thermoelectric power plants. Master in Energy Dissertation, Interdisciplinary Program of Energy, Institute of Eletro-technical and Energy, University of Sao Paulo, Sao Paulo, Brazil, 2005 (in Portuguese)]. The variations and adaptations include, for instance, use of reheat, supplementary firing and partial load operation. It is also possible to undertake sensitivity analysis on geometrical equipment parameters. (C) 2007 Elsevier Ltd. All rights reserved.

Variable Demand and Profitability in Service Companies: a case study in the information technology sector

Managing a variable demand scenario is particularly challenging on services organizations because services companies usually have a major part of fixed costs. The article studies how a services organization manages its demand variability and its relation with the organization`s profitability. Moreover, the study searched for alternatives used to reduce the demand variability`s impact on the profitability of the company. The research was based on a case study with a Brazilian services provider on information technology business. The study suggests that alternatives like using outsourced employees to cover demand peaks may bring benefits only on short term, reducing the profitability of the company on long term: Some options are revealed, like the internationalization of employees and the investment on developing its own workforce.

Analyzing the connectivity between regions of interest: An approach based on cluster Granger causality for NRI data analysis

The identification, modeling, and analysis of interactions between nodes of neural systems in the human brain have become the aim of interest of many studies in neuroscience. The complex neural network structure and its correlations with brain functions have played a role in all areas of neuroscience, including the comprehension of cognitive and emotional processing. Indeed, understanding how information is stored, retrieved, processed, and transmitted is one of the ultimate challenges in brain research. In this context, in functional neuroimaging, connectivity analysis is a major tool for the exploration and characterization of the information flow between specialized brain regions. In most functional magnetic resonance imaging (fMRI) studies, connectivity analysis is carried out by first selecting regions of interest (ROI) and then calculating an average BOLD time series (across the voxels in each cluster). Some studies have shown that the average may not be a good choice and have suggested, as an alternative, the use of principal component analysis (PCA) to extract the principal eigen-time series from the ROI(s). In this paper, we introduce a novel approach called cluster Granger analysis (CGA) to study connectivity between ROIs. The main aim of this method was to employ multiple eigen-time series in each ROI to avoid temporal information loss during identification of Granger causality. Such information loss is inherent in averaging (e.g., to yield a single ""representative"" time series per ROI). This, in turn, may lead to a lack of power in detecting connections. The proposed approach is based on multivariate statistical analysis and integrates PCA and partial canonical correlation in a framework of Granger causality for clusters (sets) of time series. We also describe an algorithm for statistical significance testing based on bootstrapping. By using Monte Carlo simulations, we show that the proposed approach outperforms conventional Granger causality analysis (i.e., using representative time series extracted by signal averaging or first principal components estimation from ROIs). The usefulness of the CGA approach in real fMRI data is illustrated in an experiment using human faces expressing emotions. With this data set, the proposed approach suggested the presence of significantly more connections between the ROIs than were detected using a single representative time series in each ROI. (c) 2010 Elsevier Inc. All rights reserved.

Analyzing Ru(III)-dmso and Ru(III)-dms motifs in compounds used in the synthesis of the antimetastatic agents

The chemistry of Ru(III) complexes containing dmso as a ligand has become an interesting area in the cancer treatment field. Because of this, structural knowledge and chemistry of the moiety Ru(III)-dmso have become important to cancer research. The crystal structures of the compounds mer-[RuCl(3)(dms)(3)] (1) and mer-[RuCl(3)(dms)(2)(dmso)]:mer-[RuCl(3)(dms)(3)] (2) were determined by X-ray crystallography and a speciation of the presence of intramolecular hydrogen bond in these structures has been studied. Compound (1) crystallizes in the orthorhombic space group, Pna2(1); a = 16.591(8) angstrom, b = 8.724(2) angstrom. c = 10.547(3) angstrom; Z = 12 and (2) crystallizes in the space group, P2(1)/C: a = 11.9930(2) angstrom, b = 7.9390(2) angstrom, c = 15.8700(3) angstrom, beta = 93.266(1)degrees, Z = 2. From the X-ray structures solved in this work, were possible to suggest an interpretation for the broad lines observed in the EPR spectra of the Ru(III) compounds explored here. Also, the exchange interactions detected by EPR spectroscopy in solid state and in solution, confirm the presence of van der Waals interactions such as C-H center dot center dot center dot Cl in the compounds (1), (2) and (3). The use of techniques such as IR, UV-vis, (1)H NMR and EPR Spectroscopy and Cyclic Voltammetry were applied in this work to analyze the behavior of these metallocompounds. (c) 2008 Elsevier B.V. All rights reserved.

Can previous acid etching increase the bond strength of a self-etching primer adhesive to enamel?

Because a greater research effort has been directed to analyzing the adhesive effectiveness of self etch primers to dentin, the aim of this study was to evaluate, by microtensile testing, the bond strength to enamel of a composite resin combined with a conventional adhesive system or with a self-etching primer adhesive, used according to its original prescription or used with previous acid etching. Thirty bovine teeth were divided into 3 groups with 10 teeth each (n= 10). In one of the groups, a self-etching primer (Clearfil SE Bond - Kuraray) was applied in accordance with the manufacturer's instructions and, in the other, it was applied after previous acid etching. In the third group, a conventional adhesive system (Scotchbond Multipurpose Plus - 3M-ESPE) was applied in accordance with the manufacturer's instructions. The results obtained by analysis of variance revealed significant differences between the adhesive systems (F = 22.31). The self-etching primer (Clearfil SE Bond) presented lower enamel bond strength values than the conventional adhesive system (Scotchbond Multipurpose Plus) (m = 39.70 ± 7.07 MPa) both when used according to the original prescription (m = 27.81 ± 2.64 MPa) and with previous acid etching (m = 25.08 ± 4.92 MPa).

Assessment of simulated mandibular condyle bone lesions by cone beam computed tomography

There are many limitations to image acquisition, using conventional radiography, of the temporomandibular joint (TMJ) region. The Computed Tomography (CT) scan is a better option, due to its higher accuracy, for purposes of diagnosis, surgical planning and treatment of bone injuries. The aim of the present study was to analyze two protocols of cone beam computed tomography for the evaluation of simulated mandibular condyle bone lesions. Spherical lesions were simulated in 30 dry mandibular condyles, using dentist drills and drill bits sizes 1, 3 and 6. Each of the mandibular condyles was submitted to cone beam computed tomography (CBCT) using two protocols: 1) axial, coronal and sagittal multiplanar reconstruction (MPR); and 2) sagittal plus coronal slices throughout the longitudinal axis of the mandibular condyles. For these protocols, 2 observers analyzed the CBCT images independently, regarding the presence or not of injuries. Only one of the observers, however, performed on 2 different occasions. The results were compared to the gold standard, evaluating the percentage of agreement, degree of accuracy of CBCT protocols and observers' examination. The z test was used for the statistical analysis. The results showed there were no statistically significant differences between the 2 protocols. There was greater difficulty in the assessment of small-size simulated lesions (drill # 1). From the results of this study, it can be concluded that CBCT is an accurate tool for analyzing mandibular condyle bone lesions, with the MPR protocol showing slightly better results than the sagittal plus coronal slices throughout the longitudinal axis.

Protocols for obtainment and isolation of two mesenchymal stem cell sources in sheep

PURPOSE: To evaluate different protocols to isolate stem cells from ovine umbilical cord blood and adipose tissue. METHODS: There were used 5 samples of umbilical blood and 5 samples of perirenal adipose tissue from 10 female sheep. All the samples were obtained through surgery, to harvest aseptic samples. There were used 3 protocols for obtainment and culture of umbilical cord blood stem cells and 4 protocols for ovine adipose tissue stem cells. RESULTS: It was possible to observe only one successful protocol for the obtainment of umbilical cord blood stem cells. When analyzing the techniques used to obtain adipose tissue stem cells, only one of the methods was effective as well. Through colony forming unit assay, there were obtained 58 colonies of cells after seven days in culture. Flow citometry tests revealed the cells were positive to CD44 and exhibited negative reaction to CD38, CD45, CD41/61. These cells showed a growth curve with very well defined phases LOG, LAG and PLATEAU. This phases are typically seem in mesenchymal stem cells growth curves. CONCLUSIONS: The isolation and culture of mesenchymal stem cells from ovine umbilical cord blood are complex and request more detailed assays. Stem cells from fat tissue sheep showed mesenchymal characteristics, according to their cell growth curve, ability to origin colonies of fibroblastoid cells and positive reactivity with the antibody CD44 by flow citometry.

Desempenho produtivo, características de carcaça e avaliação econômica de bovinos cruzados, castrados e não-castrados, terminados em pastagens de Brachiaria decumbens

Avaliou-se o efeito da castração sobre o desempenho produtivo e sobre as características de carcaça e realizou-se a avaliação econômica de bovinos terminados em pastagens de Brachiaria decumbens. Foram utilizados oito novilhos Canchim-Nelore com 14 meses de idade, sendo quatro animais castrados e quatro não-castrados, com média de peso corporal de 273,2kg. O delineamento foi inteiramente ao acaso com quatro repetições por tratamento. Os animais receberam, diariamente, 0,7% do PC de suplemento proteíco-energético e foram abatidos aos 26 meses de idade. O peso de abate e o ganho médio diário (GMD) diferiram entre castrados e não-castrados, com médias de 441,0 e 482,2kg e 0,6 e 0,7kg/dia, respectivamente. Não houve efeito da castração sobre as características avaliadas, com exceção do peso de abate, do peso da carcaça quente, 252,3 versus 229,9kg, da cor da carne, 3,25 versus 4,50 pontos e da espessura da gordura subcutânea, 0,6 versus 1,4mm, respectivamente, para não-castrados e castrados. A lucratividade por animal e por hectare foi de 14,5 e 15,8% para não-castrados e 4,5 e 5,8% para castrados, respectivamente. Sugere-se a utilização de bovinos não-castrados suplementados em pastagens de Brachiaria decumbens.

Consumo, desempenho e parâmetros econômicos de novilhos Nelore e F1 Brangus x Nelore terminados em pastagens, suplementados com mistura mineral e sal nitrogenado com uréia ou amiréia

Avaliou-se o efeito da suplementação protéica (40% PB) com amiréia ou uréia sobre o consumo de suplemento, desempenho e características econômicas de novilhos terminados em pastagens. Foram utilizados 120 novilhos com 19 meses de idade e 358kg, sendo 60 Nelore e 60 F1 Brangus x Nelore, divididos em três tratamentos com 20 animais, alojados em piquetes de Brachiaria brizantha cv. Marandu de 10 hectares cada, totalizando 120 hectares, sendo dois piquetes por grupo genético e tratamento, pastejados alternadamente a cada pesagem (42 dias). Os tratamentos consistiram em mistura mineral com amiréia-150S (AM), mistura mineral com uréia+milho+enxofre (UR) e mistura mineral (MM). As médias de consumo de suplemento dos animais F1 foram de 206,1; 145,9 e 73,1g/dia, e as dos animais Nelore, 236,0; 205,1 e 94,3g/dia para os tratamentos AM, UR e MM, respectivamente. Para os novilhos Nelore, houve efeito (P<0,05) do suplemento sobre o peso de abate (PA), sendo a média do tratamento UR, 518,85kg, mais alta que a dos demais, 491,89 e 485,20kg, respectivamente, para AM e MM. Para os novilhos F1, foi significativo o efeito da suplementação protéica (P<0,05), com médias de 515,90 e 520,15kg, respectivamente, para os tratamentos UR e AM. A suplementação protéica proporcionou bom desempenho em animais F1 durante períodos de abundância de forragem. O uso de uréia apresentou melhor viabilidade econômica.

As implicações sociais da deficiência auditiva adquirida em adultos

O objetivo deste estudo foi analisar as implicações da surdez adquirida em adultos, na vida familiar, social e no trabalho, com uma abordagem qualitativa. Foram selecionadas 27 pessoas residentes em Bauru-SP, com diagnóstico de perda auditiva de manifestação súbita na faixa etária de 18 a 60 anos, matriculados no Hospital de Reabilitação de Anomalias Craniofaciais (HRAC/USP) entre janeiro de 2000 e fevereiro de 2005, sendo entrevistados 16. Utilizaram-se a entrevista e a análise de conteúdo. Constatou-se: a perda auditiva ocorreu entre os 40 e 44 anos, 37,5%; 62,5% dos que perderam a audição eram do sexo masculino, 62,5% não tinham o ensino fundamental; 62,5% eram da classe Baixa Superior; 75% apresentaram perda auditiva bilateral, 18,75% de grau moderado/profundo. Dos 13 que estavam trabalhando quando perderam a audição, 30,77% pararam de trabalhar e 15,38% mudaram de profissão. Foram relatadas situações como: afastamento do trabalho, demissão a pedido e demissão pelo empregador, dificuldade de aceitação, cobranças, falta de esclarecimentos e desconhecimento dos próprios profissionais de saúde. Os dados sugerem a necessidade dos recursos de reabilitação, de apoio terapêutico, respeito e alternativas de conhecimentos.

Comparação dos resultados da fala após as cirurgias de retalho faríngeo e veloplastia intravelar para correção da disfunção velofaríngea

OBJETIVO: Comparar a fala e o funcionamento velofaríngeo após as técnicas de retalho faríngeo e veloplastia intravelar para a correção da disfunção velofaríngea residual. MÉTODOS: Foi realizado um estudo retrospectivo com análise de 148 casos com fissura labiopalatina operada e submetidos à correção cirúrgica da disfunção velofaríngea, sendo 77 com retalho faríngeo (média de idade: 20,4 anos) e 71 com veloplastia intravelar (média de idade: 16,2 anos). Foram avaliadas a ressonância da fala, a presença de articulações compensatórias, a emissão de ar nasal e a extensão da falha no fechamento velofaríngeo antes e após as duas técnicas. RESULTADOS: Dos 77 casos submetidos ao retalho faríngeo 64 (83%) apresentaram melhora na ressonância, enquanto que dos 71 casos com veloplastia intravelar 48 (68%) revelaram melhora, havendo diferença significativa entre os grupos. No grupo com retalho faríngeo, seis (8%) apresentaram melhora na articulação compensatória e dois (3%) no grupo veloplastia intravelar, enquanto a emissão de ar nasal melhorou em 17 (22%) casos com retalho faríngeo e em 18 (26%) com veloplastia intravelar. Não houve diferença entre os grupos quanto à articulação compensatória e emissão de ar nasal. A falha no fechamento velofaríngeo reduziu em 75 (96%) casos com retalho faríngeo e 46 (66%) com a veloplastia intravelar, havendo diferença entre os grupos. CONCLUSÃO: A técnica de retalho faríngeo mostrou-se mais efetiva na melhora da ressonância e no fechamento velofaríngeo quando comparada à veloplastia intravelar.