Orientador: Carlos Lenz Cesar / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Física "Gleb Wataghin" / Made available in DSpace on 2018-08-18T09:30:54Z (GMT). No. of bitstreams: 1 Moreira_WendelLopes_D.pdf: 1772489 bytes, checksum: 3d4e37a805f4c66c447aea58b93692b8 (MD5) Previous issue date: 2010 / Resumo: Desde 1908, quando Mie apresentou expressões analíticas para os campos espalhados por uma partícula esférica sob incidência de uma onda eletromagnética plana, generalizações para esta expansão têm se mostrado incompletas. Isto se deve à presença de certos termos com dependência radial nos coe cientes de forma do feixe quando expandido em termos de funções de onda esféricas vetoriais. Aqui mostramos pela primeira como cancelar estes termos, permitindo expressões analíticas para os coe cientes para um campo eletromagnético completamente arbitrário. Damos tambem vários exemplos deste novo método, que também é muito apropriado para cálculos numéricos. Obtemos deste modo, expressões analíticas para feixes de Bessel e para os modos de guias de onda metálicos retangulares e cilíndricos. Estes resultados são extremamente relevantes para o incremento na velocidade de cálculo das forças de radiação atuando sobre uma partícula esférica, colocada em um campo eletromagnético arbitrário, com por exemplo, em pinças ópticas / Abstract: Since 1908, when Mie reported analytical expressions for the elds scattered by a spherical particle upon incidence of an electromagnetic plane-wave, generalizing his analysis to the case of an arbitrary incident wave has proved elusive. This is due to the presence of certain radially-dependent terms in the equation for the beam-shape coecients of the expansion of the electromagnetic elds in terms of vector spherical wave functions. Here we show for the rst time how these terms can be canceled out, allowing analytical expressions for the beam shape coecients to be found for a completely arbitrary incident eld. We give several examples of how this new method, which is well suited to numerical calculation, can be used. Analytical expressions are found for Bessel beams and the modes of rectangular and cylindrical metallic waveguides. The results are highly relevant for speeding up calculation of the radiation forces acting on spherical particles placed in an arbitrary electromagnetic eld, such as in optical tweezers / Doutorado / Física / Doutor em Ciências

Efficient design of high-voltage power cables is important to achieve an economical delivery of electric power from wind farms and power plants over the very long distances as well as the overseas electric power. The main focus of this thesis is the investigation of electromagnetic losses in components of high-voltage power cables. The objective of the ongoing research is to develop the theory and optimization techniques as tools to make material choices and geometry designs to minimize the high-frequency attenuation and dispersion for HVDC power cables and the power losses associated with HVAC cables. Physical limitations, dispersion relationships and the application of sum rules as well as convex optimization will be investigated to obtain adequate physical insight and a priori modeling information for these problems. For HVAC power cables, the objectives are addressed by performing measurements and estimation of complex valued permeability of cable armour steel in Papers I and II. Efficient analytical solutions for the electromagnetic field generated by helical structures with applications for HVAC power cables have been obtained in Paper III. For HVDC power cables, estimation of insulation characteristics from dielectric spectroscopy data using Herglotz functions, convex optimization and B-splines, has been investigated in Papers V and VI. The unique solution requirements in waveguide problems have been reviewed in Paper IV.

The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. To meet this challenge, we focus on the polarizable embedding (PE) model, which takes advantage of the fact that many electronic transitions are localized to a smaller part of the entire system.This motivates a partitioning of the large system into two regions that are treated at different levels of theory:The smaller part directly involved in the electronic process is described using accurate quantum-chemical methods, while the effects of the rest of the system, the environment, are incorporated into the Hamiltonian of the quantum region in an effective manner. This thesis presents extensions of the PE model with theaim of expanding its range of applicability to describe electronic transitions in large molecular systemsin the optical and X-ray regions. The developments cover both improvements with regardto the quantum region as well as the embedding potential representing the environment.Regarding the former, a damped linear response formulation has been implemented to allow for calculations of absorption spectra of large molecular systems acrossthe entire frequency range. A special feature of this development is its abilityto address core excitations that are otherwise not easily accessible.Another important development presented in this thesis is the coupling of the PE model to a multi-configuration self-consistent-field description of the quantum region and its further combination with response theory. In essence, this extends the PE model to the study of electronic transitions in large systems that are prone to static correlation --- a situation that is frequently encountered in biological systems. In addition to the direct environmental effects on the electronic structure of the quantum region, another important component of the description of electronic transitions in large molecular systems is an accurate account of the indirect effects of the environment, i.e., the geometrical distortions in the quantum region imposed by the environment. In thisthesis we have taken the first step toward the inclusion of geometry distortions in the PE frameworkby formulating and implementing molecular gradients for the quantum region. To identify critical points related to the environment description, we perform a theoretical analysis of the PE model starting from a full quantum-mechanicaltreatment of a composite system. Based on this, we present strategies for an accurate yet efficient construction of the embedding potentialcovering both the calculation of ground state and transition properties. The accurate representation of the environment makes it possible to reduce the size of the quantum region without compromising the overall accuracy of the final results. This further enables use of highly accurate quantum-chemical methods despite their unfavorable scaling with the size of the system. Finally, some examples of applications will be presented to demonstrate how the PE model may be applied as a tool to gain insight into and rationalize the factors influencing electronic transitions in large molecular systems of increasing complexity. / <p>The dissertation was awarded the best PhD thesis prize 2016 by the Danish Academy of Natural Sciences.</p><p></p><p>QC 20170209</p>

In this thesis, we study the phenomenon of thermally induced polarisation using a combination of theory and computer simulation. Molecules of sufficiently low symmetry exhibit thermo-molecular orientation when subjected to a temperature gradient, leading to considerable electrostatic fields in polar liquids. Here, we first use non-equilibrium molecular dynamics simulations to study this interesting effect numerically. To this end, we propose an integration algorithm to impose a constant heat flux in simulations and show that it greatly improves energy conservation compared to a previous algorithm. We next investigate the thermal polarisation of water and find that truncation of electrostatic interactions can lead to severe artefacts, such as the wrong sign of polarisation and an overestimation of the electric field. We further show that the quadrupole-moment contribution to the electric field is significant and responsible for an inversion of its sign. To facilitate the theoretical description of electrostatic interactions, we propose a new dipolar model fluid as a perturbation of a Stockmayer fluid. Using this modified Stockmayer model, we provide numerical evidence for the recently proposed phenomenon of thermally induced monopoles. We show that the electrostatic field generated by a pair of heated/cooled colloidal particles immersed in such a solvent can be trivially described by two Coulomb charges. Finally, we propose a mean-field theory to predict the thermo-polarisation effect exhibited by our model fluid theoretically, and demonstrate near quantitative agreement with simulation results.

Recent experimental achievements in active noise control (ANC) for cooling fans have used near-field error sensors whose locations are determined according to a theoretical condition of minimized sound power. A theoretical point source model, based on the condition previously stated, reveals the location of near-field pressure nulls that may be used to optimize error sensor placement. The actual locations of these near-field pressure nulls for both an axial cooling fan and a monopole loudspeaker were measured over a two-dimensional grid with a linear array of microphones. The achieved global attenuation for each case is measured over a hemisphere located in the acoustic far field of the ANC system. The experimental results are compared to the theoretical pressure null locations in order to determine the efficacy of the point source model. The results closely matched the point source model with a loudspeaker as the primary source, and the sound power reduction was greatly reduced when error sensors were placed in non-ideal locations. A weakness of the current near-field modeling process is that a point monopole source is used to characterize the acoustic noise from an axial cooling fan, which may have multipole characteristics. A more complete characterization of fan noise may be obtained using a procedure based on the work of Martin and Roure [J. Sound Vib. 201 (5), 577--593 (1997)]. Pressure values are obtained over a hemisphere in the far field of a primary source and the contributions from point source distributions up to the second order, centered at the primary source, may be calculated using a multipole expansion. The source information is then used in the aforementioned theoretical near-field calculation of pressure. The error sensors are positioned using the complete fan characterization. The global far-field attenuation for the multipole expansion model of fan noise is compared to that of previous experiments. Results show that the multipole expansion model yields a more accurate representation the near field, but is not successful in achieving greater sound power reductions in the far field.