DFT study of alpha-alanine as a function of the medium polarity

The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.

Optimization of acid hydrolysis from the hemicellulosic fraction of Eucalyptus grandis residue using response surface methodology

Biotechnological conversion of biomass into fuels and chemicals requires hydrolysis of the polysaccharide fraction into monomeric sugars. Hydrolysis can be performed enzymatically and with dilute or concentrate mineral acids. The present study used dilute sulfuric acid as a catalyst for hydrolysis of Eucalyptus grandis residue. The purpose of this paper was to optimize the hydrolysis process in a 1.41 pilot-scale reactor and investigate the effects of the acid concentration, temperature and residue/acid solution ratio on the hemicellulose removal and consequently on the production of sugars (xylose, glucose and arabinose) as well as on the formation of by-products (furfural, 5-hydroxymethylfurfural and acetic acid). This study was based on a model composition corresponding to a 2 3 orthogonal factorial design and employed the response surface methodology (RSM) to optimize the hydrolysis conditions, aiming to attain maximum xylose extraction from hemicellulose of residue. The considered optimum conditions were: H2SO4 concentration of 0.65%, temperature of 157 degrees C and residue/acid solution ratio of 1/8.6 with a reaction time of 20 min. Under these conditions, 79.6% of the total xylose was removed and the hydrolysate contained 1.65 g/l glucose, 13.65 g/l xylose, 1.55 g/l arabinose, 3.10 g/l acetic acid, 1.23 g/l furfural and 0.20 g/l 5-hydroxymethylfurfural. (c) 2006 Published by Elsevier Ltd.

Development of a methodology for cost determination of wastewater treatment based on functional diagram

This work describes a methodology developed for determination of costs associated to products generated in a small wastewater treatment station for sanitary wastewater from a university campus. This methodology begins with plant component units identification, relating their fluid and thermodynamics features for each point marked in its process diagram. Following, its functional diagram is developed and its formulation is elaborated, in exergetic base, describing all equations for these points, which are the constraints for exergetic production cost problem and are used in equations to determine the costs associated to products generated in SWTS. This methodology was applied to a hypothetical system based on SWTS former parts and presented consistent results when compared to expected values based on previous exergetic expertise. (C) 2008 Elsevier Ltd. All rights reserved.

A contribution for thermoeconomic modelling: A methodology proposal

This work presents a thermoeconomic optimization methodology for the analysis and design of energy systems. This methodology involves economic aspects related to the exergy conception, in order to develop a tool to assist the equipment selection, operation mode choice as well as to optimize the thermal plants design. It also presents the concepts related to exergy in a general scope and in thermoeconomics which combines the thermal sciences principles (thermodynamics, heat transfer, and fluid mechanics) and the economic engineering in order to rationalize energy systems investment decisions, development and operation. Even in this paper, it develops a thermoeconomic methodology through the use of a simple mathematical model, involving thermodynamics parameters and costs evaluation, also defining the objective function as the exergetic production cost. The optimization problem evaluation is developed for two energy systems. First is applied to a steam compression refrigeration system and then to a cogeneration system using backpressure steam turbine. (C) 2010 Elsevier Ltd. All rights reserved.

A Methodology for Building Service-Oriented Applications in the Presence of Non-Functional Properties

This thesis presents ⇡SOD-M (Policy-based Service Oriented Development Methodology), a methodology for modeling reliable service-based applications using policies. It proposes a model driven method with: (i) a set of meta-models for representing non-functional constraints associated to service-based applications, starting from an use case model until a service composition model; (ii) a platform providing guidelines for expressing the composition and the policies; (iii) model-to-model and model-to-text transformation rules for semi-automatizing the implementation of reliable service-based applications; and (iv) an environment that implements these meta-models and rules, and enables the application of ⇡SOD-M. This thesis also presents a classification and nomenclature for non-functional requirements for developing service-oriented applications. Our approach is intended to add value to the development of service-oriented applications that have quality requirements needs. This work uses concepts from the service-oriented development, non-functional requirements design and model-driven delevopment areas to propose a solution that minimizes the problem of reliable service modeling. Some examples are developed as proof of concepts

Caracterização geométrica e parametrização de depósitos transacionais recentes e sua aplicação na modelagem de reservatórios petrolíferos

In this beginning of the XXI century, the Geology moves for new ways that demand a capacity to work with different information and new tools. It is within this context that the analog characterization has important in the prediction and understanding the lateral changes in the geometry and facies distribution. In the present work was developed a methodology for integration the geological and geophysical data in transitional recent deposits, the modeling of petroliferous reservoirs, the volume calculation and the uncertainties associate with this volume. For this purpose it was carried planialtimetric and geophysics (Ground Penetrating Radar) surveys in three areas of the Parnaíba River. With this information, it was possible to visualize the overlap of different estuary channels and make the delimitation of the channel geometry (width and thickness). For three-dimensional visualization and modeling were used two of the main reservoirs modeling software. These studies were performed with the collected parameters and the data of two reservoirs. The first was created with the Potiguar Basin wells data existents in the literature and corresponding to Açu IV unit. In the second case was used a real database of the Northern Sea. In the procedures of reservoirs modeling different workflows were created and generated five study cases with their volume calculation. Afterwards an analysis was realized to quantify the uncertainties in the geological modeling and their influence in the volume. This analysis was oriented to test the generating see and the analogous data use in the model construction

Aplicação do Sensoriamento Remoto e do Sistema de Informações Geográficas na Detecção de Manchas de Óleo na Região do Pólo de Exploração de Guamaré, R.N.

Objective to establish a methodology for the oil spill monitoring on the sea surface, located at the Submerged Exploration Area of the Polo Region of Guamaré, in the State of Rio Grande do Norte, using orbital images of Synthetic Aperture Radar (SAR integrated with meteoceanographycs products. This methodology was applied in the following stages: (1) the creation of a base map of the Exploration Area; (2) the processing of NOAA/AVHRR and ERS-2 images for generation of meteoceanographycs products; (3) the processing of RADARSAT-1 images for monitoring of oil spills; (4) the integration of RADARSAT-1 images with NOAA/AVHRR and ERS-2 image products; and (5) the structuring of a data base. The Integration of RADARSAT-1 image of the Potiguar Basin of day 21.05.99 with the base map of the Exploration Area of the Polo Region of Guamaré for the identification of the probable sources of the oil spots, was used successfully in the detention of the probable spot of oil detected next to the exit to the submarine emissary in the Exploration Area of the Polo Region of Guamaré. To support the integration of RADARSAT-1 images with NOAA/AVHRR and ERS-2 image products, a methodology was developed for the classification of oil spills identified by RADARSAT-1 images. For this, the following algorithms of classification not supervised were tested: K-means, Fuzzy k-means and Isodata. These algorithms are part of the PCI Geomatics software, which was used for the filtering of RADARSAT-1 images. For validation of the results, the oil spills submitted to the unsupervised classification were compared to the results of the Semivariogram Textural Classifier (STC). The mentioned classifier was developed especially for oil spill classification purposes and requires PCI software for the whole processing of RADARSAT-1 images. After all, the results of the classifications were analyzed through Visual Analysis; Calculation of Proportionality of Largeness and Analysis Statistics. Amongst the three algorithms of classifications tested, it was noted that there were no significant alterations in relation to the spills classified with the STC, in all of the analyses taken into consideration. Therefore, considering all the procedures, it has been shown that the described methodology can be successfully applied using the unsupervised classifiers tested, resulting in a decrease of time in the identification and classification processing of oil spills, if compared with the utilization of the STC classifier

Geoprocessamento de dados meteo-oceonográficos (cor do oceano e temperatura da superfície do mar) aplicado ao monitoramento ambiental na costa setentrional do Rio Grande do Norte

Orbital remote sensing has been used as a beneficial tool in improving the knowledge on oceanographic and hydrodynamic aspects in northern portion of the continental shelf of Rio Grande do Norte, offshore Potiguar Basin. Aspects such as geography, temporal and spatial resolution combined with a consistent methodology and provide a substantial economic advantage compared to traditional methods of in situ data collecting. Images of the Moderate Resolution Imaging Spectroradiometer (MODIS) sensor onboard NASA's AQUA satellite were obtained to support systematic data collections related to the campaign of environmental monitoring and characterization of Potiguar Basin, held in May 2004. Images of Total Suspension Matter (TSM) and values of radiance standard were generated for the calculation of concentrations of total suspension matter (TSM), chlorophyll-a and sea surface temperature (SST). These data sets were used for statistical comparisons between measures in situ and satellite estimates looking validate algorithms or develop a comprehensive regional approach empirically. AQUA-MODIS images allowed the simultaneous comparison of two-dimensional water quality (total suspension matter), phytoplankton biomass (chlorophyll-a) variability and physical (temperature). For images of total suspension matter, the generated models showed a good correlation with the field data, allowing quantitative and qualitative analysis. The images of chlorophyll-a showed a consistent correlation with the in situ values of concentration. The algorithms adjusted for these images obtained a correlation coefficient fairly well with the data field in order that the sensor can be having an effect throughout the water column and not just the surface. This has led to a fit between the data of chlorophyll-the integration of the average sampling interval of the entire water column up to the level of the first optical depth, with the data generated from the images. This method resulted in higher values of chlorophyll concentration to greater depths, due to the fact that we are integrating more values of chlorophyll in the water column. Thus we can represent the biomass available in the water column. Images SST and SST measures in situ showed a mean difference DT (SST insitu - SST sat) around -0.14 ° C, considered low, making the results very good. The integration of total suspension matter, chlorophyll-a, the temperature of the sea surface (SST) and auxiliary data enabled the recognition of some of the main ways to fund the continental shelf. The main features highlighted were submerged canyons of rivers Apodi and Açu, some of the lines and beachrocks reefs, structural highs and the continental shelf break which occurs at depths around -60 m. The results confirmed the high potential for use of the AQUA-MODIS images to environmental monitoring of sea areas due to ease of detection of the field two-dimensional material in suspension on the sea surface, temperature and the concentration of chlorophyll-a

Metodologia para estudo do volume e densidade absoluta da placenta humana de termo

OBJETIVO: comparar duas metodologias para o cálculo do volume placentário em gestações normais de termo: a do princípio de Arquimedes e a do volume do cilindro, para estimar a densidade absoluta da placenta. Definir a metodologia mais adequada para o cálculo do volume e densidade placentários, que se relacione com o peso e classificação do recém-nascido. MÉTODOS: foram estudadas 50 placentas provenientes de gestações de termo sem complicações e calculados o volume e a densidade absoluta placentários: a) pelo princípio de Arquimedes e b) na suposição de que a placenta seria uma secção de cilindro com duas alturas diferentes do bolo placentário: com a altura média e com a altura da média aritmética do centro e extremidades. As densidades absolutas placentárias foram calculadas pelo quociente entre o peso ao ar da placenta e os diferentes volumes. RESULTADOS: a maioria das gestantes eram multíparas, idade média de 25,4 anos, volume placentário médio entre 547,8 e 610 cm³ e densidade média entre 0,94 e 1,14 g/cm³, dependendo da metodologia empregada. CONCLUSÕES: a metodologia mais adequada para estimar o volume placentário no termo foi a do princípio de Arquimedes, pela melhor correlação com o peso dos recém-nascidos, o índice placentário e a classificação do peso dos recém-nascidos em relação à idade gestacional.

EULAR/PRINTO/PRES criteria for Henoch-Schonlein purpura, childhood polyarteritis nodosa, childhood Wegener granulomatosis and childhood Takayasu arteritis: Ankara 2008. Part I: Overall methodology and clinical characterisation

Objectives To report methodology and overall clinical, laboratory and radiographic characteristics for Henoch-Schonlein purpura (HSP), childhood polyarteritis nodosa (c-PAN), c-Wegener granulomatosis (c-WG) and c-Takayasu arteritis (c-TA) classification criteria.Methods The preliminary Vienna 2005 consensus conference, which proposed preliminary criteria for paediatric vasculitides, was followed by a EULAR/PRINTO/PRES-supported validation project divided into three main steps. Step 1: retrospective/prospective web-data collection for HSP, c-PAN, c-WG and c-TA, with age at diagnosis <= 18 years. Step 2: blinded classification by consensus panel of a subgroup of 280 cases (128 difficult cases, 152 randomly selected) enabling expert diagnostic verification. Step 3: Ankara 2008 Consensus Conference and statistical evaluation (sensitivity, specificity, area under the curve, kappa-agreement) using as 'gold standard' the final consensus classification or original treating physician diagnosis.Results A total of 1183/1398 (85%) samples collected were available for analysis: 827 HSP, 150 c-PAN, 60 c-WG, 87 c-TA and 59 c-other. Prevalence, signs/symptoms, laboratory, biopsy and imaging reports were consistent with the clinical picture of the four c-vasculitides. A representative subgroup of 280 patients was blinded to the treating physician diagnosis and classified by a consensus panel, with kappa-agreement of 0.96 for HSP (95% CI 0.84 to 1), 0.88 for c-WG (95% CI 0.76 to 0.99), 0.84 for c-TA (95% CI 0.73 to 0.96) and 0.73 for c-PAN (95% CI 0.62 to 0.84), with an overall. of 0.79 (95% CI 0.73 to 0.84).Conclusion EULAR/PRINTO/PRES propose validated classification criteria for HSP, c-PAN, c-WG and c-TA, with substantial/almost perfect agreement with the final consensus classification or original treating physician diagnosis.

Evaluation of chronic periapical lesions by digital subtraction radiography by using adobe photoshop CS: A technical report

The purpose of this study was to describe a new technique by using Adobe Photoshop CS (San Jose, CA) image-analysis software to evaluate the radiographic changes of chronic periapical lesions after root canal treatment by digital subtraction radiography. Thirteen upper anterior human teeth with pulp necrosis and radiographic image of chronic periapical lesion were endodontically treated and radiographed 0, 2, 4, and 6 months after root canal treatment by using a film holder. The radiographic films were automatically developed and digitized. The radiographic images taken 0, 2, 4, and 6 months after root canal therapy were submitted to digital subtraction in pairs (0 and 2 months, 2 and 4 months, and 4 and 6 months) choosing image, calculation, subtract, and new document tools from Adobe Photoshop CS image-analysis software toolbar. The resulting images showed areas of periapical healing in all cases. According to this methodology, the healing or expansion of periapical lesions can be evaluated by means of digital subtraction radiography by using Adobe Photoshop CS software.

Quantification of bovine cytokine gene expression using real-time RT-PCR methodology

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

Optimization of cyclodextrin glucanotransferase production from Bacillus clausii E16 in submerged fermentation using response surface methodology

Cyclodextrin glucanotransferase production from Bacillus clausii E16, a new bacteria isolated from Brazilian soil samples was optimized in shake-flask cultures. A 2 4 full-factorial central composite design was performed to optimize the culture conditions, using a response surface methodology the combined effect among the soluble starch concentration, the peptone concentration, the yeast extract concentration, and the initial pH value of the culture medium was investigated. The optimum concentrations of the components, determined by a 2(4) full-factorial central composite design, were 13.4 g/L soluble starch, 4.9 g/L peptone, 5.9 g/L yeast extract, and initial pH 10.1. Under these optimized conditions, the maximum cyclodextrin glucanotransferase activity was 5.9 U/mL after a 48-h fermentation. This yield was 68% higher than that obtained when the microorganism was cultivated in basal culture medium.

Advantages of using nested collision induced dissociation/post-source decay with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry: sequencing of novel peptides from wasp venom

We have examined the applicability of the 'nested' collision induced dissociation/post-source decay (CID/PSD) method to the sequencing of novel peptides from solitary wasps which have neurotoxic venom for paralyzing other insects. The CID/PSD spectrum of a ladder peptide derived from an exopeptidase digest was compared with that of the intact peptide. The mass peaks observed only in the CID/PSD spectrum of a ladder peptide were extracted as C-terminal fragment ions. Assignment of C-terminal fragment ions enabled calculation of N-terminal fragment masses, leading to differentiation between N-terminal fragment ions and internal fragment ions. This methodology allowed rapid and sensitive identification by removing ambiguity in the assignment of the fragment ions, and proved useful for sequencing unknown peptides, in particular those available as natural products with a limited supply. Copyright (C) 2000 John Wiley & Sons, Ltd.

Development of a methodology of collection and rearing of the invasive ant Paratrechina longicornis Latreille (Hymenoptera: Formicidae) in the laboratory.

The genus Paratrechina is a cosmopolitan group, with some species invading residences and hospitals. In Brazil, the most important species are: Paratrechina fulva and Paratrechina longicornis. In spite of the importance of these species as urban pests, there is a lack of information on their biology, since studies on urban ants are rather recent in our country and also due to the difficulty of keeping colonies of P. longicornis in the laboratory. Therefore, the present study was aimed at developing two methodologies: one suitable for collecting and another for keeping colonies of P. longicornis in the laboratory. Concerning the collections, four methodologies were analyzed, while for keeping colonies in the laboratory, the types of containers where the colonies would be stored as well as the food items that would comprise their diet were evaluated. The most adequate methodology for collecting was the one performed using an entomological aspirator. Regarding the maintenance of colonies, the most adequate container was the test tube with cotton steeped in water, while in the tests on food attractiveness, the workers showed preference for sugary liquids and dead insects, mainly termites. Moreover, two infestations of mites from the families Acaridae, Macrochelidae (genus Macrocheles) and Uropodidae in the colonies of P. longicornis have occurred, which caused a significant mortality of the colonies, due to an unbalance in the social behavior of the ants.