987 resultados para theoretical methods
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One of the targets of the climate and energy package of the European Union is to increase the energy efficiency in order to achieve a 20 percent reduction in primary energy use compared with the projected level by 2020. The energy efficiency can be improved for example by increasing the rotational speed of large electrical drives, because this enables the elimination of gearboxes leading to a compact design with lower losses. The rotational speeds of traditional bearings, such as roller bearings, are limited by mechanical friction. Active magnetic bearings (AMBs), on the other hand, allow very high rotational speeds. Consequently, their use in large medium- and high-speed machines has rapidly increased. An active magnetic bearing rotor system is an inherently unstable, nonlinear multiple-input, multiple-output system. Model-based controller design of AMBs requires an accurate system model. Finite element modeling (FEM) together with the experimental modal analysis provides a very accurate model for the rotor, and a linearized model of the magneticactuators has proven to work well in normal conditions. However, the overall system may suffer from unmodeled dynamics, such as dynamics of foundation or shrink fits. This dynamics can be modeled by system identification. System identification can also be used for on-line diagnostics. In this study, broadband excitation signals are adopted to the identification of an active magnetic bearing rotor system. The broadband excitation enables faster frequency response function measurements when compared with the widely used stepped sine and swept sine excitations. Different broadband excitations are reviewed, and the random phase multisine excitation is chosen for further study. The measurement times using the multisine excitation and the stepped sine excitation are compared. An excitation signal design with an analysis of the harmonics produced by the nonlinear system is presented. The suitability of different frequency response function estimators for an AMB rotor system are also compared. Additionally, analytical modeling of an AMB rotor system, obtaining a parametric model from the nonparametric frequency response functions, and model updating are discussed in brief, as they are key elements in the modeling for a control design. Theoretical methods are tested with a laboratory test rig. The results conclude that an appropriately designed random phase multisine excitation is suitable for the identification of AMB rotor systems.
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Le présent mémoire traite de la description du LaOFeAs, le premier matériau découvert de la famille des pnictures de fer, par la théorie de la fonctionnelle de la densité (DFT). Plus particulièrement, nous allons exposer l’état actuel de la recherche concernant ce matériau avant d’introduire rapidement la DFT. Ensuite, nous allons regarder comment se comparent les paramètres structuraux que nous allons calculer sous différentes phases par rapport aux résultats expérimentaux et avec les autres calculs DFT dans la littérature. Nous allons aussi étudier en détails la structure électronique du matériau sous ses différentes phases magnétiques et structurales. Nous emploierons donc les outils normalement utilisés pour mieux comprendre la structure électronique : structures de bandes, densités d’états, surfaces de Fermi, nesting au niveau de Fermi. Nous tirerons profit de la théorie des groupes afin de trouver les modes phononiques permis par la symétrie de notre cristal. De plus, nous étudierons le couplage électrons-phonons pour quelques modes. Enfin, nous regarderons l’effet de différentes fonctionnelles sur nos résultats pour voir à quel point ceux-ci sont sensibles à ce choix. Ainsi, nous utiliserons la LDA et la PBE, mais aussi la LDA+U et la PBE+U.
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This thesis is concerned with the interaction between literature and abstract thought. More specifically, it studies the epistemological charge of the literary, the type of knowledge that is carried by elements proper to fictional narratives into different disciplines. By concentrating on two different theoretical methods, the creation of thought experiments and the framing of possible worlds, methods which were elaborated and are still used today in spheres as varied as modal logics, analytic philosophy and physics, and by following their reinsertion within literary theory, the research develops the theory that both thought experiments and possible worlds are in fact short narrative stories that inform knowledge through literary means. By using two novels, Abbott’s Flatland and Vonnegut’s The Sirens of Titan, that describe extra-dimensional existence in radically different ways, respectively as a phenomenologically unknowable space and as an outward perspective on time, it becomes clear that literature is constitutive of the way in which worlds, fictive, real or otherwise, are constructed and understood. Thus dimensions, established through extensional analogies as either experimental knowledge or modal possibility for a given world, generate new directions for thought, which can then take part in the inductive/deductive process of scientia. By contrasting the dimensions of narrative with the way that dimensions were historically constituted, the research also establishes that the literary opens up an infinite potential of abstract space-time domains, defined by their specific rules and limits, and that these different experimental folds are themselves partaking in a dimensional process responsible for new forms of understanding. Over against science fiction literary theories of speculation that posit an equation between the fictive and the real, this thesis examines the complex structure of many overlapping possibilities that can organise themselves around larger compossible wholes, thus offering a theory of reading that is both non-mimetic and non-causal. It consequently examines the a dynamic process whereby literature is always reconceived through possibilities actualised by reading while never defining how the reader will ultimately understand the overarching structure. In this context, the thesis argues that a causal story can be construed out of any one interaction with a given narrative—underscoring, for example, the divinatory strength of a particular vision of the future—even as this narrative represents only a fraction of the potential knowledge of any particular literary text. Ultimately, the study concludes by tracing out how novel comprehensions of the literary, framed by the material conditions of their own space and time, endlessly renew themselves through multiple interactions, generating analogies and speculations that facilitate the creation of new knowledge.
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The interface of MgO/Ag(001) has been studied with density functional theory applied to slabs. We have found that regular MgO films show a small adhesion to the silver substrate, the binding can be increased in off-stoichiometric regimes, either by the presence of O vacancies at the oxide film or by a small excess of O atoms at the interface between the ceramic to the metal. By means of theoretical methods, the scanning tunneling microscopy signatures of these films is also analyzed in some detail. For defect free deposits containing 1 or 2 ML and at low voltages, tunnelling takes place from the surface Ag substrate, and at large positive voltages Mg atoms are imaged. If defects, oxygen vacancies, are present on the surface of the oxide they introduce much easier channels for tunnelling resulting in big protrusions and controlling the shape of the image, the extra O stored at the interface can also be detected for very thin films.
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Una gran parte de la producción académica desarrollada en América Latina desde la disciplina de las relaciones internacionales y, en particular, desde el campo de la política exterior, se ha concentrado en la autonomía. En efecto, reconocidos académicos se han aproximado a este concepto utilizando diversos enfoques teóricos en la búsqueda de su posible aplicación a la realidad latinoamericana. Este artículo pretende estudiar las principales propuestas de autonomía; para tal fin se utilizan las herramientas analíticas que proporciona la discusión entre racionalistas y reflectivistas. Este debate se remonta a los aspectos más profundos del proceso de elaboración del conocimiento, el método y la visión de mundo. Aquello que subyace a los supuestos o premisas de toda teoría y que la sostiene de principio a fin. La intención de ello es superar las reflexiones tradicionales que se enfocan en clasificar dichas nociones en virtud de su afiliación teórica o alrededor de supuestos similares. De esta manera, se presenta un estado del arte con una nueva perspectiva analítica que desnuda y cuestiona nuestra forma tradicional de comprender la realidad internacional. Lo anterior permite descubrir los efectos de adoptar métodos y visiones de mundo específicas para resolver problemas que revisten una enorme complejidad y que exigen ampliar el espectro analítico y teórico para su solución.-----A major portion of the academic production developed in Latin America by the international affairs discipline and, in particular, by the foreign policy field, has focused on the autonomy. Indeed, renowned scholars have approached this concept by using different theoretical methods in search of the potential application to the Latin American reality. The article intends to study the main autonomy proposals, using the analytic tools provided by the discussion between rationalists and reflectivists. This debate addresses the deepest aspects of the knowledge creation, the method and the world vision; what underlies the assumptions or premises of any theory and supports it from end to end. The purpose is to overcome the traditional thoughts focused on classifying such notions according to their theoretical affiliations or around similar assumptions. In this way, a state-of-the-art is submitted with a new analytic perspective, which unveils and challenges our traditional way of understanding the international reality. The foregoing allows finding out the effects of adopting methods and world visions specific for solving problems of huge complexity which demand the expansion of the analytical and theoretical spectrum for such purpose.
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Un pont de dihidrogen (dihydrogen bond,DHB) és un tipus de pont d'hidrogen atípic que s'estableix entre un hidrur metàl·lic i un donador de protons com un grup OH o NH. Els ponts de dihidrogen són claus en les característiques geomètriques i altres propietats de compostos que en presenten tan de molècules petites com el dímer de NH3BH3, com d'estructures superiors més complicades com complexes metàl·lics o sòlids. Poden ser útils aplicats a certes molècules o síntesis moleculars per a obtenir nous materials amb propietats o característiques fetes a mida. El treball d'aquesta tesi està orientat a millorar la comprensió dels ponts de dihidrogen, aprofundint en certs aspectes de la seva naturalesa atòmica/molecular utilitzant mètodes teòrics basats en la química física quàntica.
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Molecular dynamics simulations of the events after the photodissociation of CO in the myoglobin mutant L29F in which leucine is replaced by phenylalanine are reported. Using both classical and mixed quantum-classical molecular dynamics calculations, we observed the rapid motion of CO away from the distal heme pocket to other regions of the protein, in agreement with recent experimental results. The experimentally observed and calculated infrared spectra of CO after dissociation are also in good agreement. We compared the results with data from simulations of WT myoglobin. As the time resolution of experimental techniques is increased, theoretical methods and models can be validated at the atomic scale by direct comparison with experiment.
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Methods are developed for predicting rate coefficients for reactions of initiators of tropospheric oxidation with unsaturated compounds that are abundant in the atmosphere; prognostic tools of this kind are essential for atmospheric chemists and modellers. To pursue the aim of exploring such tools, the kinetics of reactions of NO3, OH and O-3 with a series of alkenes are examined for correlations relating the logarithms of the rate coefficients to the energies of the highest occupied molecular orbitals (HOMOs) of the alkenes. A comparison of the values predicted by the correlations with experimental data (where the latter exist) allowed us to assess the reliability of our method. We used a series of theoretical methods to calculate the HOMO energies, and found that higher computational effort improves the agreement of the predicted rate coefficients with experimental values, especially for reactions of NO3 with alkenes that possess vinyllic halogen substituents. As a consequence, it is expedient to suggest new correlations to replace those presented by us and others that were based on the lower level of theory. We propose the following correlations for the reactions of NO3, OH and O-3 with alkenes: ln(k(NO3)/cm(3) molecule(-1) s(-1)) = 6.40(E-HOMO/eV) + 31.69, ln(k(OH)/cm(3) molecule(-1) s(-1)) = 1.21 (E-HOMO/eV)-12.34 and ln(k(O3)/cm(3) molecule(-1) s(-1)) = 3.28(E-HOMO/eV)-6.78. These new correlations have been developed using the larger experimental data sets now available, and the impact of the extended data on the quality of the correlations is examined in the paper. Atmospheric lifetimes have been calculated from both experimental and estimated rate coefficients to provide an overview of removal efficiencies for different classes of alkenes with respect to oxidative processes initiated by NO3, OH and O-3. A figure is presented to show the spatial scales over which alkenes may survive transport in competition with attack by NO3, OH and O-3. Removal by NO3 or OH is always more important than removal by O-3, and reactions with NO3 dominate for scales up to a few hundred metres.
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Mathematical models, as instruments for understanding the workings of nature, are a traditional tool of physics, but they also play an ever increasing role in biology - in the description of fundamental processes as well as that of complex systems. In this review, the authors discuss two examples of the application of group theoretical methods, which constitute the mathematical discipline for a quantitative description of the idea of symmetry, to genetics. The first one appears, in the form of a pseudo-orthogonal (Lorentz like) symmetry, in the stochastic modelling of what may be regarded as the simplest possible example of a genetic network and, hopefully, a building block for more complicated ones: a single self-interacting or externally regulated gene with only two possible states: ` on` and ` off`. The second is the algebraic approach to the evolution of the genetic code, according to which the current code results from a dynamical symmetry breaking process, starting out from an initial state of complete symmetry and ending in the presently observed final state of low symmetry. In both cases, symmetry plays a decisive role: in the first, it is a characteristic feature of the dynamics of the gene switch and its decay to equilibrium, whereas in the second, it provides the guidelines for the evolution of the coding rules.
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Nested by linear cointegration first provided in Granger (1981), the definition of nonlinear cointegration is presented in this paper. Sequentially, a nonlinear cointegrated economic system is introduced. What we mainly study is testing no nonlinear cointegration against nonlinear cointegration by residual-based test, which is ready for detecting stochastic trend in nonlinear autoregression models. We construct cointegrating regression along with smooth transition components from smooth transition autoregression model. Some properties are analyzed and discussed during the estimation procedure for cointegrating regression, including description of transition variable. Autoregression of order one is considered as the model of estimated residuals for residual-based test, from which the teststatistic is obtained. Critical values and asymptotic distribution of the test statistic that we request for different cointegrating regressions with different sample sizes are derived based on Monte Carlo simulation. The proposed theoretical methods and models are illustrated by an empirical example, comparing the results with linear cointegration application in Hamilton (1994). It is concluded that there exists nonlinear cointegration in our system in the final results.
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An experimental study has been conducted to investigate the behavior of continuous flight auger (cfa) bored piles and metalic driven H-section piles under lateral loading in cohesionless soils. The piles were tested in two different areas at the same site. Both areas consisted of a 3-m thick compacted superficial fill of pure fine sand, underlain by layers of naturally occurring pure fine-thick sand. Fills are differentiated by the relative densities which were compressed, 45% e 70%, respectively. Each area received one identical pair of cfa piles and two identical pairs of H-piles. A static lateral loading test was performed in each pair of piles. In this work, the pile load test results are reported and interpreted. The horizontal coefficient of subgrade reaction was determined from the results of the loading tests and compared with values determined by correlations based on penetration resistance index of SPT tests (NSPT). p-y formulations describing the static behavior of the piles were applied to the problem under evaluation. Back Analyses were made through theoretical and experimental p-y curves for obtaining input parameters for the analytic models, among which the coefficient of horizontal reaction. The soil pile system horizontal loading at rupture was determined by the theoretical methods and the results were compared with the experimental results, checking its validity
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In this paper we discuss the algebraic construction of the mKdV hierarchy in terms of an affine Lie algebra (s) over capl(2). An interesting novelty araises from the negative even grade sector of the affine algebra leading to nonlinear integro-differential equations admiting non-trivial vacuum configuration. These solitons solutions are constructed systematically from generalization of the dressing method based on non zero vacua. The sub-hierarchies admiting such class of solutions are classified.
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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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We investigate whether inertial thermometers moving in a thermal bath behave as being hotter or colder. This question is directly related with the classical controversy concerning how temperature transforms under Lorentz transformations. Rather than basing our arguments on thermodynamical hypotheses, we use plain relativistic quantum field theoretical methods. © 1995.