A influência do esqueleto açúcar-fostato no transporte da molécula de DNA

This dissertation analyses the influence of sugar-phosphate structure in the electronic transport in the double stretch DNA molecule, with the sequence of the base pairs modeled by two types of quasi-periodic sequences: Rudin-Shapiro and Fibonacci. For the sequences, the density of state was calculated and it was compared with the density of state of a piece of human DNA Ch22. After, the electronic transmittance was investigated. In both situations, the Hamiltonians are different. On the analysis of density of state, it was employed the Dyson equation. On the transmittance, the time independent Schrödinger equation was used. In both cases, the tight-binding model was applied. The density of states obtained through Rudin-Shapiro sequence reveal to be similar to the density of state for the Ch22. And for transmittance only until the fifth generation of the Fibonacci sequence was acquired. We have considered long range correlations in both transport mechanism

Conducão eletrônica e propriedades termodinâmicas da molécula de DNA

In this thesis, we study the thermo-electronic properties of the DNA molecule. For this purpose, we used three types of models with the DNA, all assuming a at geometry (2D), each built by a sequence of quasiperiodic (Fibonacci and / or Rudin-Shapiro) and a sequence of natural DNA, part of the human chromosome Ch22. The first two models have two types of components that are the nitrogenous bases (guanine G, cytosine C, adenine A and thymine T) and a cluster sugar-phosphate (SP), while the third has only the nitrogenous bases. In the first model we calculate the density of states using the formalism of Dyson and transmittance for the time independent Schr odinger equation . In the second model we used the renormalizationprocedure for the profile of the transmittance and consequently the I (current) versus V (voltage). In the third model we calculate the density of states formalism by Dean and used the results together with the Fermi-Dirac statistics for the chemical potential and the quantum specific heat. Finally, we compare the physical properties found for the quasi-periodic sequences and those that use a portion of the genomic DNA sequence (Ch22).

Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3

The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on the confinement of optical phonons in artificial systems based on III-V nitrides, grown in periodic and quasiperiodic forms. The second part of this work describes the Ab initio calculations which were carried out to obtain the optoeletronic properties of Calcium Oxide (CaO) and Calcium Carbonate (CaCO3) crystals. For periodic and quasi-periodic superlattices, we present some dynamical properties related to confined optical phonons (bulk and surface), obtained through simple theories, such as the dielectric continuous model, and using techniques such as the transfer-matrix method. The localization character of confined optical phonon modes, the magnitude of the bands in the spectrum and the power laws of these structures are presented as functions of the generation number of sequence. The ab initio calculations have been carried out using the CASTEP software (Cambridge Total Sequential Energy Package), and they were based on ultrasoft-like pseudopotentials and Density Functional Theory (DFT). Two di®erent geometry optimizations have been e®ectuated for CaO crystals and CaCO3 polymorphs, according to LDA (local density approximation) and GGA (generalized gradient approximation) approaches, determining several properties, e. g. lattice parameters, bond length, electrons density, energy band structures, electrons density of states, e®ective masses and optical properties, such as dielectric constant, absorption, re°ectivity, conductivity and refractive index. Those results were employed to investigate the confinement of excitons in spherical Si@CaCO3 and CaCO3@SiO2 quantum dots and in calcium carbonate nanoparticles, and were also employed in investigations of the photoluminescence spectra of CaCO3 crystal

Análise teórica e experimental de superfícies seletivas de freqüência e suas aplicações em antenas planares

This work presents a theoretical and numerical analysis of structures using frequency selective surfaces applied on patch antennas. The FDTD method is used to determine the time domain reflected fields. Applications of frequency selective surfaces and patch antennas cover a wide area of telecommunications, especially mobile communications, filters and WB antennas. scattering parameters are obteained from Fourier Transformer of transmited and reflected fields in time domain. The PML are used as absorbing boundary condition, allowing the determination of the fields with a small interference of reflections from discretized limit space. Rectangular patches are considered on dielectric layer and fed by microstrip line. Frequency selective surfaces with periodic and quasi-periodic structures are analyzed on both sides of antenna. A literature review of the use of frequency selective surfaces in patch antennas are also performed. Numerical results are also compared with measured results for return loss of analyzed structures. It is also presented suggestions of continuity to this work

Excitações em cristais fotônicos unidimensionais

In this work, we present a theoretical study of the propagation of electromagnetic waves in multilayer structures called Photonic Crystals. For this purpose, we investigate the phonon-polariton band gaps in periodic and quasi-periodic (Fibonacci-type) multilayers made up of both positive and negative refractive index materials in the terahertz (THz) region. The behavior of the polaritonic band gaps as a function of the multilayer period is investigated systematically. We use a theoretical model based on the formalism of transfer matrix in order to simplify the algebra involved in obtaining the dispersion relation of phonon-polaritons (bulk and surface modes). We also present a quantitative analysis of the results, pointing out the distribution of the allowed polaritonic bandwidths for high Fibonacci generations, which gives good insight about their localization and power laws. We calculate the emittance spectrum of the electromagnetic radiation, in THZ frequency, normally and obliquely incident (s and p polarized modes) on a one-dimensional multilayer structure composed of positive and negative refractive index materials organized periodically and quasi-periodically. We model the negative refractive index material by a effective medium whose electric permittivity is characterized by a phonon-polariton frequency dependent dielectric function, while for the magnetic permeability we have a Drude like frequency-dependent function. Similarity to the one-dimensional photonic crystal, this layered effective medium, called polaritonic Crystals, allow us the control of the electromagnetic propagation, generating regions named polaritonic bandgap. The emittance spectra are determined by means of a well known theoretical model based on Kirchoff s second law, together with a transfer matrix formalism. Our results shows that the omnidirectional band gaps will appear in the THz regime, in a well defined interval, that are independent of polarization in periodic case as well as in quasiperiodic case

Polaritons em materiais magnéticos nanoestruturados

In this work we present a theoretical study about the properties of magnetic polaritons in superlattices arranged in a periodic and quasiperiodic fashíons. In the periodic superlattice, in order to describe the behavior of the bulk and surface modes an effective medium approach, was used that simplify enormously the algebra involved. The quasi-periodic superlattice was described by a suitable theoretical model based on a transfer-matrix treatment, to derive the polariton's dispersion relation, using Maxwell's equations (including effect of retardation). Here, we find a fractal spectra characterized by a power law for the distribution of the energy bandwidths. The localization and scaling behavior of the quasiperiodic structure were studied for a geometry where the wave vector and the external applied magnetic field are in the same plane (Voigt geometry). Numerical results are presented for the ferromagnet Fe and for the metamagnets FeBr2 and FeCl2

Iinterpretação conjunta de dados de GPR e medidas de permeabilidade sobre um análogo de reservatório siliciclástico falhado na bacia de Tucano, no NE do Brasil

It is presented an integrated geophysical investigation of the spatial distribution of faults and deformation bands (DB´s) in a faulted siliciclastic reservoir analogue, located in Tucano Basin, Bahia State, northeastern Brazil. Ground Penetrating Radar (GPR) and permeability measurements allowed the analysis of the influence of DB´s in the rock permeability and porosity. GPR data were processed using a suitable flow parametrization in order to highlight discontinuities in sedimentary layers. The obtained images allowed the subsurface detection of DB´s presenting displacements greater that 10 cm. A good correlation was verified between DB´s detected by GPR and those observed in surface, the latter identified using conventional structural methods. After some adaptations in the minipermeameter in order to increase measurement precision, two approaches to measure permeabilities were tested: in situ and in collected cores. The former approach provided better results than the latter and consisted of scratching the outcrop surface, followed by direct measurements on outcrop rocks. The measured permeability profiles allowed to characterize the spatial transition from DB´s to undeformed rock; variation of up to three orders of magnitude were detected. The permeability profiles also presented quasi-periodic patterns, associated with textural and granulometric changes, possibly associated to depositional cycles. Integrated interpretation of the geological, geophysical and core data, provided the subsurface identification of an increase in the DB´s number associated with a sedimentary layer presenting granulometric decrease at depths greater than 8 m. An associated sharp decrease in permeability was also measured in cores from boreholes. The obtained results reveal that radagrams, besides providing high resolution images, allowing the detection of small structures (> 10 cm), also presented a correlation with the permeability data. In this way, GPR data may be used to build upscaling laws, bridging the gap between outcrop and seismic data sets, which may result in better models for faulted reservoirs

Caracterização de superfícies seletivas de frequência de periódicas e não-periódicas

The past years have seen a great interest in the use of frequency selective surfaces (FSS), as spatial filters, in many microwave applications. Among these, we highlight applications in telecommunication systems (such as satellite communications and radar), high gain antennas (combined with planar antennas) and (home and industrial) microwave ovens. The FSS is usually composed of two-dimensional periodic arrays, with equally spaced elements, which may be metallic patches (printed on dielectric substrates) or aperture (holes in thin metal surfaces). Using periodic arrays, the FSS have been able to meet the demands of the telecommunications industry. However, new demands are finding technological limitations. In this context, adverse filtering requirements have forced designers to use FSS optimization methods to find specific formats of FSS elements. Another alternative that has been used to increase the selectivity of the FSS is the cascaded FSS, a simple technique that has as main drawback the increased dimensions of the structure, as well as its weight. This work proposes the development of a new class of selective surfaces frequency (FSS) composed of quasi-periodic (or non-periodic) arrangements. The proposed FSS have no array periodicity, in relation with the spatial position of their elements. The frequency responses of these structures were simulated using commercial softwares that implement full-wave methods. For the purpose of validation of this study, FSS prototypes were built and measured, being possible to observe a good agreement between simulated and measured results. The main conclusions of this work are presented, as well as suggestions for future works.

Ondas de spin em quasi-cristais magnônicos

In this paper we investigate the spectra of band structures and transmittance in magnonic quasicrystals that exhibit the so-called deterministic disorders, specifically, magnetic multilayer systems, which are built obeying to the generalized Fibonacci (only golden mean (GM), silver mean (SM), bronze mean (BM), copper mean (CM) and nickel mean (NM) cases) and k-component Fibonacci substitutional sequences. The theoretical model is based on the Heisenberg Hamiltonian in the exchange regime, together with the powerful transfer matrix method, and taking into account the RPA approximation. The magnetic materials considered are simple cubic ferromagnets. Our main interest in this study is to investigate the effects of quasiperiodicity on the physical properties of the systems mentioned by analyzing the behavior of spin wave propagation through the dispersion and transmission spectra of these structures. Among of these results we detach: (i) the fragmentation of the bulk bands, which in the limit of high generations, become a Cantor set, and the presence of the mig-gap frequency in the spin waves transmission, for generalized Fibonacci sequence, and (ii) the strong dependence of the magnonic band gap with respect to the parameters k, which determines the amount of different magnetic materials are present in quasicrystal, and n, which is the generation number of the sequence k-component Fibonacci. In this last case, we have verified that the system presents a magnonic band gap, whose width and frequency region can be controlled by varying k and n. In the exchange regime, the spin waves propagate with frequency of the order of a few tens of terahertz (THz). Therefore, from a experimental and technological point of view, the magnonic quasicrystals can be used as carriers or processors of informations, and the magnon (the quantum spin wave) is responsible for this transport and processing