948 resultados para Hybrid functionals (B3LYP), strongly correlated systems, FeSe, Donor-Acceptor molecules


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A chemical process optimization and control is strongly correlated with the quantity of information can be obtained from the system. In biotechnological processes, where the transforming agent is a cell, many variables can interfere in the process, leading to changes in the microorganism metabolism and affecting the quantity and quality of final product. Therefore, the continuously monitoring of the variables that interfere in the bioprocess, is crucial to be able to act on certain variables of the system, keeping it under desirable operational conditions and control. In general, during a fermentation process, the analysis of important parameters such as substrate, product and cells concentration, is done off-line, requiring sampling, pretreatment and analytical procedures. Therefore, this steps require a significant run time and the use of high purity chemical reagents to be done. In order to implement a real time monitoring system for a benchtop bioreactor, these study was conducted in two steps: (i) The development of a software that presents a communication interface between bioreactor and computer based on data acquisition and process variables data recording, that are pH, temperature, dissolved oxygen, level, foam level, agitation frequency and the input setpoints of the operational parameters of the bioreactor control unit; (ii) The development of an analytical method using near-infrared spectroscopy (NIRS) in order to enable substrate, products and cells concentration monitoring during a fermentation process for ethanol production using the yeast Saccharomyces cerevisiae. Three fermentation runs were conducted (F1, F2 and F3) that were monitored by NIRS and subsequent sampling for analytical characterization. The data obtained were used for calibration and validation, where pre-treatments combined or not with smoothing filters were applied to spectrum data. The most satisfactory results were obtained when the calibration models were constructed from real samples of culture medium removed from the fermentation assays F1, F2 and F3, showing that the analytical method based on NIRS can be used as a fast and effective method to quantify cells, substrate and products concentration what enables the implementation of insitu real time monitoring of fermentation processes

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The clinical importance of evaluating the respiratory muscles with a variety of tests has been proposed by several studies, once that the combination of several tests would allow a better diagnosis and therefore, a better clinical follow of disorders of the respiratory muscles. This study aimed to evaluate the feasibility of adapting a national electronic manovacuometer to measure the nasal inspiratory pressure (study 1) and analyze the level of load intensity of maximum voluntary ventilation, as well as the variables that may influence this maneuver in healthy subjects (study 2). We studied 20 healthy subjects by a random evaluation of two measures of SNIP in different equipments: a national and an imported. In study 2 it was analyzed the intensity of the load of MVV test, change in pressure developed during the maneuver, the possible differences between genders, and the correlations between the flow developed in the test and the result of MVV. In study 1 it was found the average for both measures of nasal inspiratory pressures: 125 ± 42.4 cmH2O for the imported equipment and 131.7 ± 28.7 cmH2O for the national one. Pearson analysis showed a significant correlation between the average, with a coefficient r = 0.63. The average values showed no significant differences evaluated by paired t test (p> 0.05). In the Bland-Altman analysis it was found a BIAS = 7 cmH2O, SD 32.9 and a confidence interval of - 57.5 cmH2O up to 71.5 cmH2O. In the second study it was found significant differences between the genders in the air volume moved, being higher in males 150.9 ± 13.1 l / min vs 118.5 ± 15.7 L / min for (p = 0.0002, 95% CI 44.85 to 20:05). Regarding the inspiratory and expiratory loading, they were significantly higher in men than in women, peak inspiratory pressure (34.7 ± 5.3 cmH2O vs 19.5 ± 4.2 cmH2O, 95% CI - 18.0 to -12.3, p <0.0001), peak expiratory (33.8 vs. 23.1 ± 5.9 cmH2O ± 5.4 cmH2O, 95% CI -17.1 to - 4.6, p <0.0001), and the delta pressure (59.7 ± 10 cmH2O vs 36.8 ± 8.3 cmH2O, 95% CI 14.5 to 31.2, p <0.0002). The Pearson correlation showed that the flow generated by the maneuver is strongly correlated with the delta-expiratory pressure / inspiratory (r2= 0.83,R = 0.91, 95%IC 0.72 a 0.97 e p< 0.0001).Through these results we suggest that the national electronic manovacuometer is feasible and safe to perform the sniff test in healthy subjects. For the MVV, there are differences between the genders in the intensity of pressure developed during the maneuver. We found a load intensity considered low during the MVV, and found a strong correlation between the flow generated in the test and the delta pressure expiratory / inspiratory

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In general, an inverse problem corresponds to find a value of an element x in a suitable vector space, given a vector y measuring it, in some sense. When we discretize the problem, it usually boils down to solve an equation system f(x) = y, where f : U Rm ! Rn represents the step function in any domain U of the appropriate Rm. As a general rule, we arrive to an ill-posed problem. The resolution of inverse problems has been widely researched along the last decades, because many problems in science and industry consist in determining unknowns that we try to know, by observing its effects under certain indirect measures. Our general subject of this dissertation is the choice of Tykhonov´s regulaziration parameter of a poorly conditioned linear problem, as we are going to discuss on chapter 1 of this dissertation, focusing on the three most popular methods in nowadays literature of the area. Our more specific focus in this dissertation consists in the simulations reported on chapter 2, aiming to compare the performance of the three methods in the recuperation of images measured with the Radon transform, perturbed by the addition of gaussian i.i.d. noise. We choosed a difference operator as regularizer of the problem. The contribution we try to make, in this dissertation, mainly consists on the discussion of numerical simulations we execute, as is exposed in Chapter 2. We understand that the meaning of this dissertation lays much more on the questions which it raises than on saying something definitive about the subject. Partly, for beeing based on numerical experiments with no new mathematical results associated to it, partly for being about numerical experiments made with a single operator. On the other hand, we got some observations which seemed to us interesting on the simulations performed, considered the literature of the area. In special, we highlight observations we resume, at the conclusion of this work, about the different vocations of methods like GCV and L-curve and, also, about the optimal parameters tendency observed in the L-curve method of grouping themselves in a small gap, strongly correlated with the behavior of the generalized singular value decomposition curve of the involved operators, under reasonably broad regularity conditions in the images to be recovered

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OBJETIVO: Avaliar o desempenho da análise de imagem digital na estimativa da área acometida pelas úlceras crônicas dos membros inferiores. MÉTODOS: Estudo prospectivo em que foram mensuradas úlceras empregando o método planimétrico clássico, utilizando desenho dos seus contornos em filme plástico transparente, medida sua área posteriormente por folha milimetrada. Esses valores foram utilizados como padrão para a comparação com a estimativa de área pelas fotografias digitais padronizadas das úlceras e dos desenhos das mesmas em filme plástico. Para criar um referencial de conversão dos pixels em milímetros, foi empregado um adesivo com tamanho conhecido, adjacente à úlcera. RESULTADOS: foram avaliadas 42 lesões em 20 pacientes portadores de úlceras crônicas de membros inferiores. As áreas das úlceras variaram de 0,24 a 101,65cm². Observou-se forte correlação entre as medidas planimétricas e as fotos das úlceras (R²=0,86 p<0,01), porém a correlação das medidas planimétricas com as fotos digitais dos desenhos das úlceras foi ainda maior (R²=0,99 p<0,01). CONCLUSÃO: A fotografia digital padronizada revelou-se método rápido, preciso e não-invasivo capaz de estimar a área afetada por úlceras. A avaliação das medidas fotográficas dos contornos das úlceras deve ser preferida em relação à análise de sua fotografia direta.

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OBJETIVO: Analisar a prevalência de resistência à insulina de acordo com diferentes medidas antropométricas e bioquímicas em mulheres com síndrome dos ovários policísticos. MÉTODOS: Foram analisadas, retrospectivamente, 189 pacientes com síndrome dos ovários policísticos. O diagnóstico de resistência à insulina foi obtido utilizando-se insulinemia, HOMA-IR, QUICKI, índice de sensibilidade à insulina e relação glicemia/insulina. Foram utilizados o índice de massa corpórea e o lipid accumulation product. Para análise dos resultados, aplicou-se a estatística descritiva, a ANOVA, o pós-teste de Tukey e a correlação de Pearson. RESULTADOS: As pacientes apresentaram média de idade de 24,9±5,2 e de índice de massa corpórea de 31,8±7,6. O percentual de pacientes obesas foi de 57,14%. Dentre os métodos de investigação de resistência à insulina, o índice de sensibilidade à insulina foi a técnica que mais detectou (56,4%) a presença de resistência à insulina nas mulheres com síndrome dos ovários policísticos. em 87% das pacientes obesas, detectou-se a resistência à insulina. A relação glicemia/insulinemia de jejum e o índice de sensibilidade à insulina apresentaram correlação forte com o lipid accumulation product. CONCLUSÃO: A prevalência de resistência à insulina variou de acordo com o método utilizado e foi maior quanto maior o índice de massa corpórea. O lipid accumulation product também está relacionado à resistência à insulina.

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

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The factors effecting fish species richness, evenness and relative abundance in 19 floodplain lagoons in the Pantanal (Brazil) were examined. Richness and evenness were strongly correlated with the lagoon's: (i) isolation time from the main river; (ii) depth; and (iii) distance from the main river. Abundance of the five dominant fish species was correlated mainly with: (a) macrophyte cover; (b) the distance from the main river; and (c) piscivore abundance. These results suggest that the species select lagoons to avoid or minimize their confinement in inappropriate floodplain habitats. A combination of strategies, together with variations in the lagoon's connection period, determines the diversity and abundance of the fish species in the Nhecolandia Pantanal.

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The frame and scale dependence of the pair-term contribution to the electromagnetic form factor of a spin-zero composite system of two-fermions is studied within the Light Front. The form factor is evaluated from the plus-component of the current in the Breit frame, using for the first time a nonconstant, symmetric ansatz for the Bethe-Salpeter amplitude. The frame dependence is analyzed by allowing a nonvanishing plus component of the momentum transfer, while the dynamical scale is set by the masses of the constituents and by mass and size of the composite system. A transverse momentum distribution, associated with the Bethe-Salpeter amplitude, is introduced which allows to define strongly and weakly relativistic systems. In particular, for strongly relativistic systems, the pair term vanishes for the Drell-Yan condition, while is dominant for momentum transfer along the light-front direction. For a weakly relativistic system, fitted to the deuteron scale, the pair term is negligible up to momentum transfers of 1 (GeV/c)(2). A comparison with results obtained within the Front-Form Hamiltonian dynamics with a fixed number of constituents is also presented. (C) 2002 Elsevier B.V. B.V. All rights reserved.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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

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

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Significant interindividual variations in health outcome may be caused by the inheritance of variant polymorphic genes, such as CYP2D6 and CYP2E1 for activation, and GSTM1 and GSTT1 for detoxification of chemicals. However. mechanistic studies linking the inheritance of predisposing genes with genotoxic effects towards cancer have yet to be systematically conducted. We have studied 54 lung cancer patients and 50 matched normal controls, who have been cigarette smokers, to elucidate the role of polymorphic genes in cancer. Our data indicates that the inheritance of unfavorable CYP2D6, CYP2E1, and GSTT1 genes is strongly correlated with the smoking-related lung cancer. For heavy cigarette smokers (> 30 pack-years), the smoking habit is the strongest predictor of lung cancer risk irrespective of the inheritance of unfavorable metabolizing genes. For moderate to light smokers (< 30 pack-years), the genetic predisposition plays on important role For the risk (odds ratio = 3.46; 95% CL = 0.46-40.2). Using a subgroup of the study population, we observed that cigarette smokers having the defective GST genes have significantly more chromosome aberrations as determined by the fluorescence-in-situ-hybridization (FISH) technique than smokers with the normal GST genes (P < 0.001). In conclusion, our study provides data to indicate that individuals who have inherited unfavorable metabolizing genes have increased body burden of toxicants to cause increased genetic damage and to have increased risk for cancer. Studies like ours can be used to understand the basis for interindividual variations in cancer outcome, to identify high risk individuals and to assess health risk. (C) 1997 Wiley Liss, Inc.

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We performed comparative studies of the pathogenicity of six strains of Paracoccidioides brasiliensis (Bt-9, Bt-4, Pb-9, Pb-18, Bt-7 and B-1183) for young adult male ddY mice and growth rate of each strain under different oxygen atmospheres (aerobic, micro-aerobic and anaerobic atmospheres) at 37-degrees-C. 10(6) units of yeast cells were intravenously injected into each mouse. The pathogenicity of each isolate was determined by a scoring system based on organ culture and histopathological findings. The growth rates under different oxygen atmospheres were determined by a scoring system in which 300 fungal units per strain were counted. The strain Bt-9 showed the greatest pathogenicity, followed by Bt-4. Pb-9 and Pb-18 had on intermediate rank of pathogenicity. Bt-7 and B-1183 were the least pathogenic of the strains tested. Except for strain Bt-7 all strains showed an excellent growth under an aerobic atmosphere. Bt-4 and Bt-9 also showed excellent growth under a micro-aerobic atmosphere, followed by Pb-9, whereas the growth of Pb-18, Bt-7 and B-1183 was limited. There was a correlation between the growth rate under a micro-aerobic atmosphere and the pathogenicity of a strain. The growth rate of P. brasiliensis under a micro-aerobic atmosphere strongly correlated to its pathogenicity.

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Ca0.95Sm0.05TiO3 (CT:Sm) powder was prepared by the polymeric precursor method (PPM). Order-disorder at short and long range has been investigated by means of Raman spectroscopy, X-ray diffraction (XRD), and photoluminescence emission (PL) experimental techniques. The broad PL band and the Sm emission spectrum measured at room temperature indicate the increase of structural order with annealing temperature. The measured PL emission reveals that the PL intensity changes with the degree of disorder in the CT: Sm. The electronic structures were performed by the ab initio periodic method in the DFT level with the hybrid nonlocal B3LYP approximation. Theoretical results are analyzed in terms of DOS, charge densities, and Mulliken charges. Localized levels into the band gap of the CT: Sm material favor the creation of the electron-hole pair, supporting the observed room-temperature PL phenomenon.

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In this work we study the structure of electromagnetic interactions and electric charge quantization in gauge theories of electroweak interactions based on semisimple groups. We show that in the standard model of electroweak interactions the structure of electromagnetic interactions is strongly correlated to the quantization pattern of electric charges. We examine these two questions also in all possible chiral bilepton gauge models of electroweak interactions. In all, we can explain the vectorlike nature of electromagnetic interactions and electric charge quantization together demanding nonvanishing fermion masses and anomaly cancellations. ©1999 The American Physical Society.