ESTIMATING REACTION CONSTANTS BY AB INITIO MOLECULAR MODELING: A STUDY ON THE OXIDATION OF PHENOL TO CATECHOL AND HYDROQUINONE IN ADVANCED OXIDATION PROCESSES

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Estimating reaction constants by ab initio molecular modeling: a study on the oxidation of phenol to catechol and hydroquinone in advanced oxidation processes

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Novo espaço para a cartografia histórica

A Biblioteca Digital de Cartografia Histórica da Universidade de São Paulo disponibiliza uma série de versões em alta resolução de mapas impressos entre os séculos XV e XIX, acompanhados de referências biográficas, cartobibliográficas, editoriais e históricas. Concebida para rastrear dados de outros sites similares, ela se constitui também em uma útil ferramenta de pesquisa

Temporal changes in benthic megafaunal abundance and composition across the West Antarctic Peninsula shelf: Results from video surveys

The West Antarctic Peninsula (WAP) shelf experiences intense seasonal and interannual variability in phytoplankton production and particulate-organic-carbon flux to the seafloor. To explore the response of the megabenthic community to this production variability, we conducted video surveys of epibenthic megafauna at three stations on the WAP shelf in Nov-Dec 1999, Mar 2000, Jun 2000, Oct-Nov 2000, and Feb-Mar 2001. The epibenthic megafauna was dominated (>90%) by elasipod holothurians, irregular urchins and anthozoans, with total abundances ranging from 19 to 152 ind. 1 00 m(-2). The abundance of three of the dominant taxa (Protelpidia murrayi, Peniagone vignomi, and Amphipneustes spp.) varied significantly across seasons (p <0.05), although variations were not tightly correlated with the summer bloom cycle. The irregular urchins in the genus Amphipneustes varied 5-fold in abundance at single stations, with maximum densities (an average of 10.1 ind. 100 m(-2)) attained in Jun 2000. Abundances of the elasipod holothurians P. murrayi (1-121 ind. 100 m(-2)) and P. vignoni (0.7-27.5 ind. 100 m(-2)) fell within the range for elasipod holothurians from other bathyal regions measured using image analysis. The abundance of P. murrayi increased up to 6-fold from a single Jun-Oct recruitment pulse, while changes in the abundance of P. vignoni (over 2-fold higher in Feb-Mar 2001) apparently resulted from immigration during the presence of a 1-2 cm thick carpet of fresh phytocletritus. Based on the ratio of the number of fecal casts per individual, elasipod holothurians increased surface-deposit feeding rates by >= 2-fold while phytocletritus was present at the seafloor. Nonetheless, these surface-deposit feeders appeared to feed and egest sediments throughout the winter, which is consistent with year-round persistence of a labile food bank in surficial sediments on the deep WAP shelf.

Bearded capuchin monkeys` and a human`s efficiency at cracking palm nuts with stone tools: field experiments

Wild bearded capuchins, Cebus libidinosus, in Fazenda Boa Vista, Brazil crack tough palm nuts using hammer stones. We analysed the contribution of intrinsic factors (body weight, behaviour), size of the nuts and the anvil surface (flat or pit) to the efficiency of cracking. We provided capuchins with local palm nuts and a single hammer stone at an anvil. From video we scored the capuchins` position and actions with the nut prior to each strike, and outcomes of each strike. The most efficient capuchin opened 15 nuts per 100 strikes (6.6 strikes per nut). The least efficient capuchin that succeeded in opening a nut opened 1.32 nuts per 100 strikes (more than 75 strikes per nut). Body weight and diameter of the nut best predicted whether a capuchin would crack a nut on a given strike. All the capuchins consistently placed nuts into pits. To provide an independent analysis of the effect of placing the nut into a pit, we filmed an adult human cracking nuts on the same anvil using the same stone. The human displaced the nut on proportionally fewer strikes when he placed it into a pit rather than on a flat surface. Thus the capuchins placed the nut in a more effective location on the anvil to crack it. Nut cracking as practised by bearded capuchins is a striking example of a plastic behaviour where costs and benefits vary enormously across individuals, and where efficiency requires years to attain. (C) 2009 The Association for the Study of Animal Behaviour. Published by Elsevier Ltd. All rights reserved.

A graphical tool for an analytical approach of scattering photons by the Compton effect

The photons scattered by the Compton effect can be used to characterize the physical properties of a given sample due to the influence that the electron density exerts on the number of scattered photons. However, scattering measurements involve experimental and physical factors that must be carefully analyzed to predict uncertainty in the detection of Compton photons. This paper presents a method for the optimization of the geometrical parameters of an experimental arrangement for Compton scattering analysis, based on its relations with the energy and incident flux of the X-ray photons. In addition, the tool enables the statistical analysis of the information displayed and includes the coefficient of variation (CV) measurement for a comparative evaluation of the physical parameters of the model established for the simulation. (C) 2012 Elsevier B.V. All rights reserved.

THE INTERNATIONAL CLASSIFICATION OF PUBLIC HEALTH NURSING PRACTICES - CIPESC (R): A PEDAGOGICAL TOOL FOR EPIDEMIOLOGICAL STUDIES

The CIPESC (R) is a tool that informs the work of nurses in Public Health and assists in prioritizing their care in practice, management and research. It is also a powerful pedagogical instrument for the qualification of nurses within the Brazilian healthcare system. In the teaching of infectious diseases, using the CIPESC (R) assists in analyzing the interventions by encouraging clinical and epidemiological thinking regarding the health-illness process. With the purpose in mind of developing resources for teaching undergraduate nursing students and encouraging reflection regarding the process of nursing work, this article presents an experimental application of CIPESC (R), using meningococcal meningitis as an example.

Brazilian psychiatric brain bank: a new contribution tool to network studies

There is an urgent need for expanding the number of brain banks serving psychiatric research. We describe here the Psychiatric Disorders arm of the Brain Bank of the Brazilian Aging Brain Study Group (Psy-BBBABSG), which is focused in bipolar disorder (BD) and obsessive compulsive disorder (OCD). Our protocol was designed to minimize limitations faced by previous initiatives, and to enable design-based neurostereological analyses. The Psy-BBBABSG first milestone is the collection of 10 brains each of BD and OCD patients, and matched controls. The brains are sourced from a population-based autopsy service. The clinical and psychiatric assessments were done by an expert team including psychiatrists, through an informant. One hemisphere was perfused-fixed to render an optimal fixation for conducting neurostereological studies. The other hemisphere was comprehensively dissected and frozen for molecular studies. In 20 months, we collected 36 brains. A final report was completed for 14 cases: 3 BDs, 4 major depressive disorders, 1 substance use disorder, 1 mood disorder NOS, 3 obsessive compulsive spectrum symptoms, 1 OCD and 1 schizophrenia. The majority were male (64%), and the average age at death was 67.2 +/- 9.0 years. The average postmortem interval was 16 h. Three matched controls were collected. The pilot stage confirmed that the protocols are well fitted to reach our goals. Our unique autopsy source makes possible to collect a fairly number of high quality cases in a short time. Such a collection offers an additional to the international research community to advance the understanding on neuropsychiatric diseases.

A knapsack problem as a tool to solve the production planning problem in small foundries

According to recent research carried out in the foundry sector, one of the most important concerns of the industries is to improve their production planning. A foundry production plan involves two dependent stages: (1) determining the alloys to be merged and (2) determining the lots that will be produced. The purpose of this study is to draw up plans of minimum production cost for the lot-sizing problem for small foundries. As suggested in the literature, the proposed heuristic addresses the problem stages in a hierarchical way. Firstly, the alloys are determined and, subsequently, the items that are produced from them. In this study, a knapsack problem as a tool to determine the items to be produced from furnace loading was proposed. Moreover, we proposed a genetic algorithm to explore some possible sets of alloys and to determine the production planning for a small foundry. Our method attempts to overcome the difficulties in finding good production planning presented by the method proposed in the literature. The computational experiments show that the proposed methods presented better results than the literature. Furthermore, the proposed methods do not need commercial software, which is favorable for small foundries. (C) 2010 Elsevier Ltd. All rights reserved.

Quality Metric to Assess Video Streaming Service over TCP considering Temporal Location of Pauses

There is a wide range of video services over complex transmission networks, and in some cases end users fail to receive an acceptable quality level. In this paper, the different factors that degrade users' quality of experience (QoE) in video streaming service that use TCP as transmission protocol are studied. In this specific service, impairment factors are: number of pauses, their duration and temporal location. In order to measure the effect that each temporal segment has in the overall video quality, subjective tests. Because current subjective test methodologies are not adequate to assess video streaming over TCP, some recommendations are provided here. At the application layer, a customized player is used to evaluate the behavior of player buffer, and consequently, the end user QoE. Video subjective test results demonstrate that there is a close correlation between application parameters and subjective scores. Based on this fact, a new metrics named VsQM is defined, which considers the importance of temporal location of pauses to assess the user QoE of video streaming service. A useful application scenario is also presented, in which the metrics proposed herein is used to improve video services(1).

Towards global consensus on outcome measures for atopic eczema research: results of the HOME II meeting

The use of nonstandardized and inadequately validated outcome measures in atopic eczema trials is a major obstacle to practising evidence-based dermatology. The Harmonising Outcome Measures for Eczema (HOME) initiative is an international multiprofessional group dedicated to atopic eczema outcomes research. In June 2011, the HOME initiative conducted a consensus study involving 43 individuals from 10 countries, representing different stakeholders (patients, clinicians, methodologists, pharmaceutical industry) to determine core outcome domains for atopic eczema trials, to define quality criteria for atopic eczema outcome measures and to prioritize topics for atopic eczema outcomes research. Delegates were given evidence-based information, followed by structured group discussion and anonymous consensus voting. Consensus was achieved to include clinical signs, symptoms, long-term control of flares and quality of life into the core set of outcome domains for atopic eczema trials. The HOME initiative strongly recommends including and reporting these core outcome domains as primary or secondary endpoints in all future atopic eczema trials. Measures of these core outcome domains need to be valid, sensitive to change and feasible. Prioritized topics of the HOME initiative are the identification/development of the most appropriate instruments for the four core outcome domains. HOME is open to anyone with an interest in atopic eczema outcomes research.

Effect of a video on developing skills in undergraduate nursing students for the management of totally implantable central venous access ports

Background: Handling Totally Implantable Access Ports (TIAP) is a nursing procedure that requires skill and knowledge to avoid adverse events. No studies addressing this procedure with undergraduate students were identified prior to this study. Communication technologies, such as videos, have been increasingly adopted in the teaching of nursing and have contributed to the acquisition of competencies for clinical performance. Objective: To evaluate the effect of a video on the puncture and heparinization of TIAP in the development of cognitive and technical competencies of undergraduate nursing students. Method: Quasi-experimental study with a pretest-posttest design. Results: 24 individuals participated in the study. Anxiety scores were kept at levels 1 and 2 in the pretest and posttest. In relation to cognitive knowledge concerning the procedure, the proportion of correct answers in the pretest was 0.14 (SD=0.12) and 0.90 in the posttest (SD=0.05). After watching the video, the average score obtained by the participants in the mock session was 27.20. Conclusion: The use of an educational video with a simulation of puncture and heparinization of TIAP proved to be a strategy that increased both cognitive and technical knowledge. This strategy is viable in the teaching-learning process and is useful as a support tool for professors and for the development of undergraduate nursing students. (C) 2011 Elsevier Ltd. All rights reserved.

Bilayer segmentation of live video in uncontrolled environments for background substitution: an overview and main challenges

Bilayer segmentation of live video in uncontrolled environments is an essential task for home applications in which the original background of the scene must be replaced, as in videochats or traditional videoconference. The main challenge in such conditions is overcome all difficulties in problem-situations (e. g., illumination change, distract events such as element moving in the background and camera shake) that may occur while the video is being captured. This paper presents a survey of segmentation methods for background substitution applications, describes the main concepts and identifies events that may cause errors. Our analysis shows that although robust methods rely on specific devices (multiple cameras or sensors to generate depth maps) which aid the process. In order to achieve the same results using conventional devices (monocular video cameras), most current research relies on energy minimization frameworks, in which temporal and spacial information are probabilistically combined with those of color and contrast.

Bagging k-dependence probabilistic networks: An alternative powerful fraud detection tool

Fraud is a global problem that has required more attention due to an accentuated expansion of modern technology and communication. When statistical techniques are used to detect fraud, whether a fraud detection model is accurate enough in order to provide correct classification of the case as a fraudulent or legitimate is a critical factor. In this context, the concept of bootstrap aggregating (bagging) arises. The basic idea is to generate multiple classifiers by obtaining the predicted values from the adjusted models to several replicated datasets and then combining them into a single predictive classification in order to improve the classification accuracy. In this paper, for the first time, we aim to present a pioneer study of the performance of the discrete and continuous k-dependence probabilistic networks within the context of bagging predictors classification. Via a large simulation study and various real datasets, we discovered that the probabilistic networks are a strong modeling option with high predictive capacity and with a high increment using the bagging procedure when compared to traditional techniques. (C) 2012 Elsevier Ltd. All rights reserved.

Analysis of nonlinear dynamics of vocal folds using high-speed video observation and biomechanical modeling

Primary voice production occurs in the larynx through vibrational movements carried out by vocal folds. However, many problems can affect this complex system resulting in voice disorders. In this context, time-frequency-shape analysis based on embedding phase space plots and nonlinear dynamics methods have been used to evaluate the vocal fold dynamics during phonation. For this purpose, the present work used high-speed video to record the vocal fold movements of three subjects and extract the glottal area time series using an image segmentation algorithm. This signal is used for an optimization method which combines genetic algorithms and a quasi-Newton method to optimize the parameters of a biomechanical model of vocal folds based on lumped elements (masses, springs and dampers). After optimization, this model is capable of simulating the dynamics of recorded vocal folds and their glottal pulse. Bifurcation diagrams and phase space analysis were used to evaluate the behavior of this deterministic system in different circumstances. The results showed that this methodology can be used to extract some physiological parameters of vocal folds and reproduce some complex behaviors of these structures contributing to the scientific and clinical evaluation of voice production. (C) 2010 Elsevier Inc. All rights reserved.