Non-transposed three-phase line analyses with a single real transformation matrix

In transmission line transient analyses, a single real transformation matrix can obtain exact modes when the analyzed line is transposed. For non-transposed lines, the results are not exact. In this paper, non-symmetrical and non transposed three-phase line samples are analyzed with a single real transformation matrix application (Clarke's matrix). Some interesting characteristics of this matrix application are: single, real, frequency independent, line parameter independent, identical for voltage and current determination. With Clarke's matrix use, mathematical simplifications are obtained and the developed model can be applied directly in programs based on time domain. This model works without convolution procedures to deal with phase-mode transformation. In EMTP programs, Clarke's matrix can be represented by ideal transformers and the frequency dependent line parameters can be represented by modified-circuits. With these representations, the electrical values at any line point can be accessed for phase domain or mode domain using the Clarke matrix or its inverse matrix. For symmetrical and non-transposed lines, the model originates quite small errors. In addition, the application of the proposed model to the non-symmetrical and non-transposed three phase transmission lines is investigated. ©2005 IEEE.

Information and mechanical models of intelligence: What can we learn from cognitive science?

The impact of new advanced technology on issues that concern meaningful information and its relation to studies of intelligence constitutes the main topic of the present paper. The advantages, disadvantages and implications of the synthetic methodology developed by cognitive scientists, according to which mechanical models of the mind, such as computer simulations or self-organizing robots, may provide good explanatory tools to investigate cognition, are discussed. A difficulty with this methodology is pointed out, namely the use of meaningless information to explain intelligent behavior that incorporates meaningful information. In this context, it is inquired what are the contributions of cognitive science to contemporary studies of intelligent behavior and how technology may play a role in the analysis of the relationships established by organisms in their natural and social environments. © John Benjamins Publishing Company.

Dynamic behavior of cluster observables for the 2d Ising model

We present results of our numerical study of the critical dynamics of percolation observables for the two-dimensional Ising model. We consider the (Monte Carlo) short-time evolution of the system with small initial magnetization and heat-bath dynamics. We find qualitatively different dynamic behaviors for the magnetization M and for Ω, the so-called strength of the percolating cluster, which is the order parameter of the percolation transition. More precisely, we obtain a (leading) exponential form for Ω as a function of the Monte Carlo time t, to be compared with the power-law increase encountered for M at short times. Our results suggest that, although the descriptions in terms of magnetic or percolation order parameters may be equivalent in the equilibrium regime, greater care must be taken to interpret percolation observables at short times.

Analyzing the effect of homogeneous frustration in protein folding

The energy landscape theory has been an invaluable theoretical framework in the understanding of biological processes such as protein folding, oligomerization, and functional transitions. According to the theory, the energy landscape of protein folding is funneled toward the native state, a conformational state that is consistent with the principle of minimal frustration. It has been accepted that real proteins are selected through natural evolution, satisfying the minimum frustration criterion. However, there is evidence that a low degree of frustration accelerates folding. We examined the interplay between topological and energetic protein frustration. We employed a Cα structure-based model for simulations with a controlled nonspecific energetic frustration added to the potential energy function. Thermodynamics and kinetics of a group of 19 proteins are completely characterized as a function of increasing level of energetic frustration. We observed two well-separated groups of proteins: one group where a little frustration enhances folding rates to an optimal value and another where any energetic frustration slows down folding. Protein energetic frustration regimes and their mechanisms are explained by the role of non-native contact interactions in different folding scenarios. These findings strongly correlate with the protein free-energy folding barrier and the absolute contact order parameters. These computational results are corroborated by principal component analysis and partial least square techniques. One simple theoretical model is proposed as a useful tool for experimentalists to predict the limits of improvements in real proteins. © 2013 Wiley Periodicals, Inc.

Tribocorrosion behaviour of anodic treated titanium surfaces intended for dental implants

Tribocorrosion plays an important role in the lifetime of metallic implants. Once implanted, biomaterials are subjected to micro-movements in aggressive biological fluids. Titanium is widely used as an implant material because it spontaneously forms a compact and protective nanometric thick oxide layer, mainly TiO2, in ambient air. That layer provides good corrosion resistance, and very low toxicity, but its low wear resistance is a concern. In this work, an anodizing treatment was performed on commercial pure titanium to form a homogeneous thick oxide surface layer in order to provide bioactivity and improve the biological, chemical and mechanical properties. Anodizing was performed in an electrolyte containing β-glycerophosphate and calcium acetate. The influence of the calcium acetate content on the tribocorrosion behaviour of the anodized material was studied. The concentration of calcium acetate in the electrolyte was found to largely affect the crystallographic structure of the resulting oxide layer. Better tribocorrosion behaviour was noticed on increasing the calcium acetate concentration. © 2013 IOP Publishing Ltd.

Inclusão do efeito da frequência nas equações de estado de linhas bifásicas: análise no domínio do tempo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo por simulação computacional da interação entre polieletrólitos fracos e macroíons esféricos

Pós-graduação em Biofísica Molecular - IBILCE

Caracterização de filmes finos de YBa2Cu3O7-x e La0.7Ca0.3MnO3 produzidos via síntese química

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Método do hamiltoniano termodinamicamente equivalente para sistemas de muitos corpos

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

Dinâmica das transições quiral e de desconfinamento da cromodinâmica quântica com o modelo Polyakov-Nambu-Jona-Lasinio

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Imunossensores à base de filmes nanoestruturados de fibroína da seda - peptídeo antigênico NS5A-1-vanadato de ítrio: európio para detecção de Hepatite C

Pós-graduação em Química - IQ

Modelling and determination of metabolic pools by stable carbon isotopes in the avian duodenal mucosa and albumen

Stable isotope analyses have helped in assessing dietary switches if the diet undergoes metabolic alteration (isotopic exchange). However, when considering the effects over time of switching from one diet to another, one can assess how quickly the new diet is incorporated into tissues via the isotopic renewal or incorporation rate, or turnover. Turnover is obtained using exponential curves that fit the original data, allowing the determination of practical order parameters such as the half-life (T) and the turnover constant (k). Researchers have found that metabolic incorporation can be fractionated. The resulting fractions, called metabolic pools, are identified using the linearization of the isotopic exchange model and its linear fit. This fractionation methodology is still not well defined. The objective of this study was to assess the behaviour of the metabolic renewal rate (turnover) in fractionated form, explain the theory, and apply it to data from the avian duodenal mucosa and albumen. We concluded that the duodenal mucosa has one metabolic pool, with a half-life of 1.23 days, and that the albumen has two metabolic pools, with half-lives of 1.89 and 6.32 days.

THE UBV(RI)(C) COLORS OF THE SUN

Photometric data in the UBV(RI)(C) system have been acquired for 80 solar analog stars for which we have previously derived highly precise atmospheric parameters T-eff, log g, and [Fe/H] using high-resolution, high signal-to-noise ratio spectra. UBV and (RI)(C) data for 46 and 76 of these stars, respectively, are published for the first time. Combining our data with those from the literature, colors in the UBV(RI) C system, with similar or equal to 0.01 mag precision, are now available for 112 solar analogs. Multiple linear regression is used to derive the solar colors from these photometric data and the spectroscopically derived T-eff, log g, and [Fe/H] values. To minimize the impact of systematic errors in the model-dependent atmospheric parameters, we use only the data for the 10 stars that most closely resemble our Sun, i.e., the solar twins, and derive the following solar colors: (B - V)(circle dot) = 0.653 +/- 0.005, (U - B)(circle dot) = 0.166 +/- 0.022, (V - R)(circle dot) = 0.352 +/- 0.007, and (V - I)(circle dot) = 0.702 +/- 0.010. These colors are consistent, within the 1 sigma errors, with those derived using the entire sample of 112 solar analogs. We also derive the solar colors using the relation between spectral-line-depth ratios and observed stellar colors, i.e., with a completely model-independent approach, and without restricting the analysis to solar twins. We find (B - V)(circle dot) = 0.653 +/- 0.003, (U - B)(circle dot) = 0.158 +/- 0.009, (V - R)(circle dot) = 0.356 +/- 0.003, and (V - I)(circle dot) = 0.701 +/- 0.003, in excellent agreement with the model-dependent analysis.

Computer simulation of ordering and dynamics in liquid crystals in the bulk and close to the surface

The aim of this PhD thesis is to investigate the orientational and dynamical properties of liquid crystalline systems, at molecular level and using atomistic computer simulations, to reach a better understanding of material behavior from a microscopic point view. In perspective this should allow to clarify the relation between the micro and macroscopic properties with the objective of predicting or confirming experimental results on these systems. In this context, we developed four different lines of work in the thesis. The first one concerns the orientational order and alignment mechanism of rigid solutes of small dimensions dissolved in a nematic phase formed by the 4-pentyl,4 cyanobiphenyl (5CB) nematic liquid crystal. The orientational distribution of solutes have been obtained with Molecular Dynamics Simulation (MD) and have been compared with experimental data reported in literature. we have also verified the agreement between order parameters and dipolar coupling values measured in NMR experiments. The MD determined effective orientational potentials have been compared with the predictions of Maier­Saupe and Surface tensor models. The second line concerns the development of a correct parametrization able to reproduce the phase transition properties of a prototype of the oligothiophene semiconductor family: sexithiophene (T6). T6 forms two crystalline polymorphs largely studied, and possesses liquid crystalline phases still not well characterized, From simulations we detected a phase transition from crystal to liquid crystal at about 580 K, in agreement with available experiments, and in particular we found two LC phases, smectic and nematic. The crystal­smectic transition is associated to a relevant density variation and to strong conformational changes of T6, namely the molecules in the liquid crystal phase easily assume a bent shape, deviating from the planar structure typical of the crystal. The third line explores a new approach for calculating the viscosity in a nematic through a virtual exper- iment resembling the classical falling sphere experiment. The falling sphere is replaced by an hydrogenated silicon nanoparticle of spherical shape suspended in 5CB, and gravity effects are replaced by a constant force applied to the nanoparticle in a selected direction. Once the nanoparticle reaches a constant velocity, the viscosity of the medium can be evaluated using Stokes' law. With this method we successfully reproduced experimental viscosities and viscosity anisotropy for the solvent 5CB. The last line deals with the study of order induction on nematic molecules by an hydrogenated silicon surface. Gaining predicting power for the anchoring behavior of liquid crystals at surfaces will be a very desirable capability, as many properties related to devices depend on molecular organization close to surfaces. Here we studied, by means of atomistic MD simulations, the flat interface between an hydrogenated (001) silicon surface in contact with a sample of 5CB molecules. We found a planar anchoring of the first layers of 5CB where surface interactions are dominating with respect to the mesogen intermolecular interactions. We also analyzed the interface 5CB­vacuum, finding a homeotropic orientation of the nematic at this interface.

Structure and dynamics of supramolecular assemblies studied by advanced solid-state NMR spectroscopy

Ziel der vorliegenden Arbeit ist die Aufklärung von Struktur und Dynamik komplexer supramolekularer Systeme mittels Festkörper NMR Spektroskopie. Die Untersuchung von pi-pi Wechselwirkungen, welche einen entscheidenden Einfluss auf die strukturellen und dynamischen Eigenschaften supra- molekularer Systeme haben, hilft dabei, die Selbst- organisationsprozesse dieser komplexen Materialien besser zu verstehen. Mit dipolaren 1H-1H and 1H-13C Wiedereinkopplungs NMR Methoden unter schnellem MAS können sowohl 1H chemische Verschiebungen als auch dipolare 1H-1H und 1H-13C Kopplungen untersucht werden, ohne dass eine Isotopenmarkierung erforderlich ist. So erhält man detaillierte Informationen über die Struktur und die Beweglichkeit einzelner Molekül- segmente. In Verbindung mit sogenannten nucleus independent chemical shift (NICS) maps (berechnet mit ab-initio Methoden) lassen sich Abstände von Protonen relativ zu pi-Elektronensystemen bestimmen und so Strukturvorschläge ableiten. Mit Hilfe von homo- und heteronuklearen dipolaren Rotationsseitenbandenmustern könnenaußerdem Ordnungs- parameter für verschiedene Molekülsegmente bestimmt werden. Die auf diese Weise gewonnenen Informationen über die strukturellen und dynamischen Eigenschaften supramolekularer Systeme tragen dazu bei, strukturbestimmende Molekül- einheiten und Hauptordnungsphänomene zu identifizieren sowie lokale Wechselwirkungen zu quantifizieren, um so den Vorgang der Selbstorganisation besser zu verstehen.