Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

Structural and electrical properties of strontium barium niobate thin films crystallized by conventional furnace and rapid-thermal annealing process

Strontium barium niobate (SBN) thin films were crystallized by conventional electric furnace annealing and by rapid-thermal annealing (RTA) at different temperatures. The average grain size of films was 70 nm and thickness around 500 nm. Using x-ray diffraction, we identified the presence of polycrystalline SBN phase for films annealed from 500 to 700 °C in both cases. Phases such as SrNb2O6 and BaNb2O6 were predominantly crystallized in films annealed at 500 °C, disappearing at higher temperatures. Dielectric and ferroelectric parameters obtained from films crystallized by conventional furnace and RTA presented essentially the same values.

Contribution of oxygen related defects to the electronic transport in SnO2 sol-gel films

SnO2 deposited by sol-gel is a polycrystalline film with small grain size. Oxygen present at a less grain boundary traps electrons and then the depletion layer around the potential barrier of the grain boundary becomes wider, comparable to the grain size. We have modeled the conductivity taking into account the trapped charge at the depletion layer of the grain boundary and other scattering mechanisms such as ionized impurity and polar optical. Experimental data of photoconductivity of SnO2 sol-gel films are simulated considering the dominant scattering at grain boundary and crystallite bulk. The fraction of trapped charge at the grain boundary depends on temperature and wavelength of irradiating light, being as high as 50% for illumination in the range 500-600 nm for SnO2-2%Nb as grown sample annealed in air to 550°C. This fraction can be quite reduced depending on exposure to light and annealing under different oxygen partial pressure conditions.

A framework for learning in humanoid simulated robots

One of the most important characteristics of intelligent activity is the ability to change behaviour according to many forms of feedback. Through learning an agent can interact with its environment to improve its performance over time. However, most of the techniques known that involves learning are time expensive, i.e., once the agent is supposed to learn over time by experimentation, the task has to be executed many times. Hence, high fidelity simulators can save a lot of time. In this context, this paper describes the framework designed to allow a team of real RoboNova-I humanoids robots to be simulated under USARSim environment. Details about the complete process of modeling and programming the robot are given, as well as the learning methodology proposed to improve robot's performance. Due to the use of a high fidelity model, the learning algorithms can be widely explored in simulation before adapted to real robots. © 2008 Springer-Verlag Berlin Heidelberg.

Distributed generation modelling for unbalanced three-phase power flow calculations in smart grids

Distributed Generators (DG) are generally modeled as PQ or PV buses in power flow studies. But in order to integrate DG units into the distribution systems and control the reactive power injection it is necessary to know the operation mode and the type of connection to the system. This paper presents a single-phase and a three-phase mathematical model to integrate DG in power flow calculations in distribution systems, especially suited for Smart Grid calculations. If the DG is in PV mode, each step of the power flow algorithm calculates the reactive power injection from the DG to the system to keep the voltage in the bus in a predefined level, if the DG is in PQ mode, the power injection is considered as a negative load. The method is tested on two well known test system, presenting single-phase results on 85 bus system, and three-phase results in the IEEE 34 bus test system. © 2011 IEEE.

Three-Dimensional Low-Momentum Interaction in Two-Body Bound State Calculations

The deuteron binding energy and wave function are calculated by using the recently developed three-dimensional form of low-momentum nucleon-nucleon (NN) interaction. The homogeneous Lippmann-Schwinger equation is solved in momentum space by using the low-momentum two-body interaction, which is constructed from Malfliet-Tjon potential. The results for both, deuteron binding energy and wave function, obtained with low-momentum interaction, are compared with the corresponding results obtained with bare potential. © 2012 Springer-Verlag.

Measurements of simulated periodontal bone defects in inverted digital image and film-based radiograph: An in vitro study

Purpose: This study was performed to compare the inverted digital images and film-based images of dry pig mandibles to measure the periodontal bone defect depth. Materials and Methods: Forty 2-wall bone defects were made in the proximal region of the premolar in the dry pig mandibles. The digital and conventional radiographs were taken using a Schick sensor and Kodak F-speed intraoral film. Image manipulation (inversion) was performed using Adobe Photoshop 7.0 software. Four trained examiners made all of the radiographic measurements in millimeters a total of three times from the cementoenamel junction to the most apical extension of the bone loss with both types of images: inverted digital and film. The measurements were also made in dry mandibles using a periodontal probe and digital caliper. The Student's t-test was used to compare the depth measurements obtained from the two types of images and direct visual measurement in the dry mandibles. A significance level of 0.05 for a 95% confidence interval was used for each comparison. Results: There was a significant difference between depth measurements in the inverted digital images and direct visual measurements (p>|t|=0.0039), with means of 6.29 mm (IC95%:6.04-6.54) and 6.79 mm (IC95%:6.45-7.11), respectively. There was a non-significant difference between the film-based radiographs and direct visual measurements (p>|t|=0.4950), with means of 6.64mm (IC95%:6.40-6.89) and 6.79mm(IC95%:6.45-7.11), respectively. Conclusion: The periodontal bone defect measurements in the inverted digital images were inferior to film-based radiographs, underestimating the amount of bone loss. copy; 2012 by Korean Academy of Oral and Maxillofacial Radiology.

Effect of pressure-assisted thermal annealing on the optical properties of ZnO thin films

ZnO thin films were prepared by the polymeric precursor method. The films were deposited on silicon substrates using the spin-coating technique, and were annealed at 330°C for 32h under pressure-assisted thermal annealing and under ambient pressure. Their structural and optical properties were characterized, and the phases formed were identified by X-ray diffraction. No secondary phase was detected. The ZnO thin films were also characterized by field-emission scanning electron microscopy, Fourier transform infrared spectroscopy, photoluminescence and ultraviolet emission intensity measurements. The effect of pressure on these thin films modifies the active defects that cause the recombination of deep level states located inside the band gap that emit yellow-green (575nm) and orange (645nm) photoluminescence. © 2012 John Wiley & Sons, Ltd.

Effects of three restorative techniques in the bond strength and nanoleakage at gingival wall of Class II restorations subjected to simulated aging

Objective: To evaluate the effects of simulated aging in bond strength and nanoleakage of class II restorations using three different restorative techniques. Materials and methods: Class II preparations (n = 12) were restored using: FS - composite resin Filtek Supreme Plus (3M/ESPE); RMGIC + FS - resin-modified glass ionomer cement Vitrebond Plus (3M/ESPE) + FS; and FFS + FS - flowable composite resin Filtek Supreme Plus Flowable (3M ESPE) + FS. The teeth were assigned into two groups: Control and Simulated Aging - Thermal/Mechanical cycling (3,000 cycles, 20-80 °C/500,000 cycles, 50 N). From each tooth, two slabs were assessed to microtensile bond strength test (μTBS) (MPa), and two slabs were prepared for nanoleakage assessment, calculated as penetration along the restoration margin considering the penetration length (%) and as the area of silver nitrate particle deposition (μm2). Data were analyzed by two-way analysis of variance (ANOVA) followed by Tukey's post hoc test (p < 0. 05). Results: FS presented the highest μTBS to dentin (22. 39 ± 7. 55 MPa) after simulated aging, while the presence of flowable resin significantly decreased μTBS (14. 53 ± 11. 65 MPa) when compared to no aging condition. Both control and aging groups of RMGIC + FS presented the highest values of silver nitrate penetration (89. 90 ± 16. 31 % and 97. 14 ± 5. 76 %) and deposition area (33. 05 ± 12. 49 and 28. 08 ± 9. 76 μm2). Nanoleakage was not affected by simulated aging. Conclusions: FS presented higher bond strength and lower nanoleakage and was not affected by simulated aging. Use of flowable resin compromised the bond strength after simulated aging. Clinical relevance: The use of an intermediate layer did not improve the dentin bond strength neither reduced nanoleakage at the gingival margins of class II restorations under simulated aging conditions. © 2012 Springer-Verlag.

Extrapolation of zircon fission-track annealing models

One of the purposes of this study is to give further constraints on the temperature range of the zircon partial annealing zone over a geological time scale using data from borehole zircon samples, which have experienced stable temperatures for ∼1 Ma. In this way, the extrapolation problem is explicitly addressed by fitting the zircon annealing models with geological timescale data. Several empirical model formulations have been proposed to perform these calibrations and have been compared in this work. The basic form proposed for annealing models is the Arrhenius-type model. There are other annealing models, that are based on the same general formulation. These empirical model equations have been preferred due to the great number of phenomena from track formation to chemical etching that are not well understood. However, there are two other models, which try to establish a direct correlation between their parameters and the related phenomena. To compare the response of the different annealing models, thermal indexes, such as closure temperature, total annealing temperature and the partial annealing zone, have been calculated and compared with field evidence. After comparing the different models, it was concluded that the fanning curvilinear models yield the best agreement between predicted index temperatures and field evidence. © 2012 Elsevier Ltd. All rights reserved.

Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations

The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). The role of dispersion in distorted unit cells was evaluated in terms of lattice parameters, elastic constants, equation of state, vibrational properties, and electronic properties (band structure and density of states). A more reliable description at high pressures was achieved because the B3LYP-D* presented an improvement in all properties for undistorted bulk over conventional B3LYP and B3LYP-D. From density of states analysis, we observed that the contribution of crystalline orbitals to the edge of valence and conduction bands changed within applied pressure. The studied distortions can give some insight into behavior of electronic and structural properties due to local stress in anatase bulk from doping, defects, and physical tensions in nanometric forms. © 2013 American Chemical Society.

Ideas of four-fermion operators in electromagnetic form factor calculations

Four-fermion operators have been used in the past to link the quark-exchange processes in the interaction of hadrons with the effective meson-exchange amplitudes. In this paper, we apply the similar idea of a Fierz rearrangement to the self-energy and electromagnetic processes and focus on the electromagnetic form factors of the nucleon and the electron. We explain the motivation of using four-fermion operators and discuss the advantage of this method in computing electromagnetic processes. © 2013 American Physical Society.

Análise teórica e experimental da energia despendida no exercício de extensão do joelho para aplicações em engenharia de reabilitação

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo numerico da convecção natural e forçada em cavidades tridimensionais

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo das características estruturais de amidos: efeito do 'annealing', da hidrólise ácida e da hidrólise enzimática

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