Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.

Security issues during Lula's administration: from the reactive to the assertive approach

Brazil's security agenda during Lula's administration was not homogeneous through the two mandates: the first tenure (2002-2006) revealed a reactive approach towards security topics, while the second one (2006-2010) was more assertive. More specifically, the shift occurred in terms of both its geographical scope - once it incorporated global issues in a more systematic way -, and instruments through which the security agenda was exercised, given the multilateral initiative of Unasur's CDS

A strategy to extend reactive distillation column performance under catalyst deactivation

This work addresses the effects of catalyst deactivation and investigates methods to reduce their impact on the reactive distillation columns performance. The use of variable feed quality and reboil ratio are investigated using a rigorous dynamic model developed in gPROMS and applied to an illustrative example, i.e., the olefin metathesis system, wherein 2-pentene reacts to form 2-butene and 3-hexene. Three designs and different strategies on column energy supply to tackle catalyst deactivation are investigated and the results compared.

Detection of Change in Fluorescence Between Reactive Cyan and the Yellow Fluorophores Usinga-SiC:H Multilayer Transducers

Optical colour sensors based on multilayered a-SiC:H heterostructures can act as voltage controlled optical filters in the visible range. In this article we investigate the application of these structures for Fluorescence Resonance Energy Transfer (FRET) detection, The characteristics of a-SiC:H multilayered structure are studied both theoretically and experimentally in several wavelengths corresponding to different fluorophores. The tunable optical p-i'(a-SiC:H)-n/p-i(a-Si:H)-n heterostructures were produced by PECVD and tested for a proper fine tuning in the violet, cyan and yellow wavelengths. The devices were characterized through transmittance and spectral response measurements, under different electrical bias and frequencies. Violet, cyan and yellow signals were applied in simultaneous and results have shown that they can be recovered under suitable applied bias. A theoretical analysis supported by numerical simulation is presented.

Energy resource scheduling considering reactive power management

The reactive power management is an important task in future power systems. The control of reactive power allows the increase of distributed energy resources penetration as well as the optimal operation of distribution networks. Currently, the control of reactive power is only controlled in large power units and in high and very high voltage substations. In this paper a reactive power control in smart grids paradigm is proposed, considering the management of distributed energy resources and of the distribution network by an aggregator namely Virtual Power Player (VPP).

Reactive power compensation by EPSO technique

This paper presents a methodology to address reactive power compensation using Evolutionary Particle Swarm Optimization (EPSO) technique programmed in the MATLAB environment. The main objective is to find the best operation point minimizing power losses with reactive power compensation, subjected to all operational constraints, namely full AC power flow equations, active and reactive power generation constraints. The methodology has been tested with the IEEE 14 bus test system demonstrating the ability and effectiveness of the proposed approach to handle the reactive power compensation problem.

Optimal dispatch with reactive power compensation by Genetic Algorithm

This paper presents a Unit Commitment model with reactive power compensation that has been solved by Genetic Algorithm (GA) optimization techniques. The GA has been developed a computational tools programmed/coded in MATLAB. The main objective is to find the best generations scheduling whose active power losses are minimal and the reactive power to be compensated, subjected to the power system technical constraints. Those are: full AC power flow equations, active and reactive power generation constraints. All constraints that have been represented in the objective function are weighted with a penalty factors. The IEEE 14-bus system has been used as test case to demonstrate the effectiveness of the proposed algorithm. Results and conclusions are dully drawn.

Detection of Change in Fluorescence Between Reactive Cyan and the Yellow Fluorophores Using a-SiC:H Multilayer Transducers

The transducer consists of a semiconductor device based on two stacked -i-n heterostructures that were designed to detect the emissions of the fluorescence resonance energy transfer between fluorophores in the cyan (470 nm) and yellow (588 nm) range of the spectrum. This research represents a preliminary study on the use of such wavelength-sensitive devices as photodetectors for this kind of application. The device was characterized through optoelectronic measurements concerning spectral response measurements under different electrical and optical biasing conditions. To simulate the fluorescence resonance energy transfer (FRET) pairs, a chromatic time-dependent combination of cyan and yellow wavelengths was applied to the device. The generated photocurrent was measured under reverse and forward bias to read out the output photocurrent signal. A different wavelength-biasing light was also superimposed. Results show that under reverse bias, the photocurrent signal presents four separate levels, each one assigned to the different wavelength combinations of the FRET pairs. If a blue background is superimposed, the yellow channel is enhanced and the cyan suppressed, while under red irradiation, the opposite behavior occurs. So, under suitable biasing light, the transducer is able to detect separately the cyan and yellow fluorescence pairs. An electrical model, supported by a numerical simulation, supports the transduction mechanism of the device.

Effect of a sardine supplement on C-reactive protein in patients receiving hemodialysis

Objective - The study evaluated the effect of a canned sardine supplement in C-reactive protein (CRP) in patients on hemodialysis (HD) and the compliance and adherence to this supplement. Design - This was a quasi-experimental study: Participants with a serum CRP of 5 mg/dL or less volunteered to consume a sardine supplement or were maintained on the usual cheese/ham sandwich supplement. Setting - The study took place in two outpatient dialysis units in Lisbon, Portugal. Patients - The study comprised 63 patients receiving maintenance HD three times per week for at least 6 months and an initial CRP concentration of 5 mg/dL or less. Exclusion criteria included the presence of graft vascular access or history of cancer. Intervention - After a 4-week washout period, the nutritional intervention included a canned sardine sandwich for the case group (n = 31) and a cheese or ham sandwich for the control group (n = 32), to be ingested during each routine HD session, 3 times per week, for 8 weeks. Main outcome measure - Serum levels of high-sensitivity CRP were the outcome measure. Results - Only 65 patients from the invited 186 patients met the inclusion criteria and agreed to eat the sardine sandwich supplement three times per week and were involved in the study. A significant proportion of 48% (n = 31, case group) consumed the sardine sandwich supplement three times per week for 8 weeks, fulfilling the requirements and completing the study. The present investigation showed that a sardine sandwich supplement had no effect on CRP levels among patients on HD. However, when participants were stratified according to tertiles of CRP distribution values at baseline, a reduction in CRP levels was found for those in the higher tertile, being higher for the case group (P = .047). Although diabetic patients were excluded from the analysis (eight in the sardine supplementation group and seven in the control group) a significant CRP reduction was found (P = .034). Conclusion - Although a supplement of low-dose n-3 long-chain polyunsaturated fatty acids had no effect on the plasma high-sensitivity CRP of the supplemented group, a reduction in CRP levels was found when patients were stratified for tertiles of CRP (for the upper tertile) and diabetic status (for nondiabetic patients). These findings need to be further confirmed. This canned sardine supplement was accepted by an important proportion of patients, enhancing diet variety and contributing for a greater n-3 long-chain polyunsaturated fatty acids eicosapentaenoic acid and docosahexaenoic acid intake.

Análise e optimização global de uma linha de extrusão

Os objectivos principais deste estudo são a caracterização de uma das linhas de extrusão existentes na Cabelte, nomeadamente a linha de extrusão de referência EP5, composta por duas extrusoras. Pretende-se fazer a determinação de indicadores energéticos e de processo e a optimização do consumo energético, no que diz respeito à energia consumida e às perdas térmicas relativas a esta linha. Para fazer a monitorização da linha de extrusão EP5 foi colocado no quadro geral dessa linha um equipamento central de medida de forma a ser possível a sua monitorização. No entanto, para a extrusora auxiliar as medições foram efectuadas com uma pinça amperimétrica e um fasímetro. Foram também efectuados ensaios onde foi avaliada a quantidade de material transformada, para isso foi utilizado um equipamento de pesagem, doseador gravimétrico aplicado nas extrusoras. As medições de temperatura para os cálculos das perdas térmicas da extrusora principal e para a caracterização dos materiais plásticos, foram efectuadas utilizando um termómetro digital. Foram efectuados ensaios de débito às extrusoras auxiliar e principal e foi estudada a variação do factor de potência em função da rotação do fuso. Na perspectiva do utilizador final a optimização para a utilização racional de energia está na redução de encargos da factura de energia eléctrica. Essa factura não depende só da quantidade mas também do modo temporal como se utiliza essa energia, principalmente a energia eléctrica, bastante dependente do período em que é consumida. Uma metodologia diferente no planeamento da produção, contemplando o fabrico dos cabos com maior custo específico nas horas de menor custo energético, implicaria uma redução dos custos específicos de 18,7% para o horário de verão e de 20,4% para o horário de inverno. Os materiais de revestimento utilizados (PE e PVC), influenciam directamente os custos energéticos, uma vez que o polietileno (PE) apresenta sempre valores de entalpia superiores (0,317 kWh/kg e 0,281 kWh/kg)) e necessita de temperaturas de trabalho mais elevadas do que o policloreto de vinilo (PVC) (0,141 kWh/kg e 0,124 kWh/kg). O consumo específico tendencialmente diminui à medida que aumenta a rotação do fuso, até se atingir o valor de rotação óptimo, a partir do qual esta tendência se inverte. O cosφ para as duas extrusoras em estudo, aumenta sempre com o aumento de rotação do fuso. Este estudo permitiu avaliar as condições óptimas no processo de revestimento dos cabos, de forma a minimizarmos os consumos energéticos. A redução de toda a espécie de desperdícios (sobre consumos, desperdício em purgas) é uma prioridade de gestão que alia também a eficácia à eficiência, e constitui uma ferramenta fundamental para assegurar o futuro da empresa. O valor médio lido para o factor de potência (0,38) da linha EP5, valor extremamente baixo e que vem associado à energia reactiva, além do factor económico que lhe está inerente, condiciona futuras ampliações. A forma de se corrigir o factor de potência é instalando uma bateria de condensadores de 500 kVAr. Considerando o novo sistema tarifário aplicado à energia reactiva, vamos ter um ganho de 36167,4 Euro/ano e o período de retorno de investimento é de 0,37 ano (4,5 meses). Esta medida implica também uma redução anual na quantidade de CO2 emitida de 6,5%. A quantificação das perdas térmicas é importante, pois só desta forma se podem definir modos de actuação de forma a aumentar a eficiência energética. Se não existir conhecimento profundo dos processos e metodologias correctas, não podem existir soluções eficientes, logo é importante medir antes de avançar com qualquer medida de gestão.

Particle agglomeration study in rf silane plasmas: In situ study by polarization-sensitive laser light scattering

To determine self-consistently the time evolution of particle size and their number density in situ multi-angle polarization-sensitive laser light scattering was used. Cross-polarization intensities (incident and scattered light intensities with opposite polarization) measured at 135 degrees and ex situ transmission electronic microscopy analysis demonstrate the existence of nonspherical agglomerates during the early phase of agglomeration. Later in the particle time development both techniques reveal spherical particles again. The presence of strong cross-polarization intensities is accompanied by low-frequency instabilities detected on the scattered light intensities and plasma emission. It is found that the particle radius and particle number density during the agglomeration phase can be well described by the Brownian free molecule coagulation model. Application of this neutral particle coagulation model is justified by calculation of the particle charge whereby it is shown that particles of a few tens of nanometer can be considered as neutral under our experimental conditions. The measured particle dispersion can be well described by a Brownian free molecule coagulation model including a log-normal particle size distribution. (C) 1996 American Institute of Physics.

Study of Annealed Indium Tin Oxide-Films prepared by RF Reactive Magnetron Sputtering

Tin doped indium oxide (ITO) films were deposited on glass substrates by rf reactive magnetron sputtering using a metallic alloy target (In-Sn, 90-10). The post-deposition annealing has been done for ITO films in air and the effect of annealing temperature on the electrical, optical and structural properties of ITO films was studied. It has been found that the increase of the annealing temperature will improve the film electrical properties. The resistivity of as deposited film is about 1.3 x 10(-1) Omega*cm and decreases down to 6.9 x 10(-3) Omega*cm as the annealing temperature is increased up to 500 degrees C. In addition, the annealing will also increase the film surface roughness which can improve the efficiency of amorphous silicon solar cells by increasing the amount of light trapping.

Benzo[c]thiophene chromophores linked to cationic Fe and Ru derivatives for NLO materials: synthesis characterization and quadratic hyperpolarizabilities

5-Monocyclopentadienyliron(II)/ruthenium(II) complexes of the general formula [M(5-C5H5)(PP)(L1)][PF6] {M = Fe, PP = dppe; M = Ru, PP = dppe or 2PPh3; L1 = 5-[3-(thiophen-2-yl)benzo[c]thiophenyl]thiophene-2-carbonitrile} have been synthesized and studied to evaluate their molecular quadratic hyperpolarizabilities. The compounds were fully characterized by NMR, FTIR and UV/Vis spectroscopy and their electrochemical behaviour studied by cyclic voltammetry. Quadratic hyperpolarizabilities () were determined by hyper-Rayleigh scattering measurements at a fundamental wavelength of 1500 nm. Density functional theory calculations were employed to rationalize the second-order non-linear optical properties of these complexes.

Study of vanadium doped ZnO films prepared by dc reactive magnetron sputtering at different substrate temperatures

ZnO films doped with vanadium (ZnO:V) have been prepared by dc reactive magnetron sputtering technique at different substrate temperatures (RT–500 C). The effects of the substrate temperature on ZnO:V films properties have been studied. XRD measurements show that only ZnO polycrystalline structure has been obtained, no V2O5 or VO2 crystal phase can be observed. It has been found that the film prepared at low substrate temperature has a preferred orientation along the (002) direction. As the substrate temperature is increased, the (002) peak intensity decreases. When the substrate temperature reaches the 500 C, the film shows a random orientation. SEM measurements show a clear formation of the nano-grains in the sample surface when the substrate temperature is higher than 400 C. The optical properties of the films have been studied by measuring the specular transmittance. The refractive index has been calculated by fitting the transmittance spectra using OJL model combined with harmonic oscillator.

Growth and Raman scattering characterization of Cu2ZnSnS4 thin films

In the present work we report the results of the growth, morphological and structural characterization of Cu2ZnSnS4 (CZTS) thin films prepared by sulfurization of DC magnetron sputtered Cu/Zn/Sn precursor layers. The adjustment of the thicknesses and the properties of the precursors were used to control the final composition of the films. Its properties were studied by SEM/EDS, XRD and Raman scattering. The influence of the sulfurization temperature on the morphology, composition and structure of the films has been studied. With the presented method we have been able to prepare CZTS thin films with the kesterite structure.