Espectrometria Raman, UV, DOS e Circular Dicroísmo de alcalóides do cigarro

Esta dissertação aborda a análise espectroscópica de algumas estruturas moleculares presentes no tabaco (Nicotiana glauca), matéria-prima do cigarro, e suas interações com a molécula de DNA. De acordo com sua importância, dentre a grande variedade presentes no cigarro, às moléculas estudadas foram as derivadas do ácido nicotínico: ácido nicotínico (niacina/vitamina B3), nicotinamida, trigonelina, nicotina, nornicotina e anabasina. As otimizações dessas estruturas foram inicialmente obtidas no software computacional Hyperchem 8.0, baseadas na teoria da mecânica molecular. Em seguida, elas foram otimizadas, utilizando-se o método de Teoria do Funcional da Densidade, na base B3LYP/ 6-311++G(d,p), simulado no software Gaussian 03. Uma vez as estruturas otimizadas, obtivemos os espectros de absorção UV, Raman, Infravermelho, Dicroísmo Circular e Densidade de Estados para caracterizar as mesmas utilizando método de Teoria do Funcional da Densidade Dependente do Tempo, também simulados no mesmo software. Ao final desse processo, foi também simulado via mecânica molecular, as interações dessas estruturas com a molécula de DNA com o intuito de verificar a potencialidade cancerígena, ou não, dessas substâncias.

Generalized integral transform solution for hydrodynamically developing non-Newtonian flows in circular tubes

ABSTRACT: The Generalized Integral Transform Technique (GITT) is applied to the solution of the momentum equations in a hydrodynamically developing laminar flow of a non-Newtonian power-law fluid inside a circular duct. A primitive variables formulation is adopted in order to avoid the singularity of the auxiliary eigenvalue problem in terms of Bessel functions at the centerline of the duct when the GITT approach is applied. Results for the velocity field and friction factor-Reynolds number product are computed for different power-law indices, which are tabulated and graphically presented as functions of the dimensionless coordinates. Critical comparisons with previous results in the literature are also performed, in order to validate the numerical codes developed in the present work and to demonstrate the consistency of the final results.

Integral transform solution for the forced convection of herschel-bulkley fluids in circular tubes and parallel-plates ducts

ABSTRACT: The thermal entry region in laminar forced convection of Herschel-Bulkley fluids is solved analytically through the integral transform technique, for both circular and parallel-plates ducts, which are maintained at a prescribed wall temperature or at a prescribed wall heat flux. The local Nusselt numbers are obtained with high accuracy in both developing and fully-developed thermal regions, and critical comparisons with previously reported numerical results are performed.

Comparative analysis of circular and triangular gold nanodisks for field enhancement applications

ABSTRACT: In this paper, we present a quantitative comparison of circular and triangular gold nanodisks with the same length and thickness. The method of moments is used to solve numerically the scattering problem. With this model, we investigate the spatial near field distribution, spectral response, far field diagrams, and bandwidth wavelength of these particles. Our results show that the resonant wavelength and the near field enhancement and confinement of the triangular particle are larger than those for the circular particle, but the resonance bandwidth and scattering cross section of the triangular particle are smaller.

Scalar source in circular motion interacting with massive klein-gordon field in Minkowski spacetime

We analyze the scalar radiation emitted by a source in uniform circular motion in Minkowski spacetime interacting with a massive Klein-Gordon field. We assume the source rotating around a central object due to a Newtonian force. By considering the canonical quantization of this field, we use perturbation theory to compute the radiation emitted at the tree level. Regarding the initial state of the field as being the Minkowski vacuum, we compute the emission amplitude for the rotating source, assuming it as being minimally coupled to the massive Klein-Gordon field. We then compute the power emitted by the swirling source as a function of its angular velocity, as measured by asymptotic static observers.