Crystallization and preliminary crystallographic analysis of SMase I, a sphingomyelinase from Loxosceles laeta spider venom

SMase I, a 32 kDa sphingomyelinase found in Loxosceles laeta venom, is responsible for the major pathological effects of spider envenomation. This toxin has been cloned and functionally expressed as a fusion protein containing a 6 x His tag at its N-terminus to yield a 33 kDa protein [Fernandes-Pedrosa et al. (2002), Biochem. Biophys. Res. Commun. 298, 638 - 645]. The recombinant protein possesses all the biological properties ascribed to the whole L. laeta venom, including dermonecrotic and complement-dependent haemolytic activities. Dynamic light-scattering experiments conducted at 291 K demonstrate that the sample possesses a monomodal distribution, with a hydrodynamic radius of 3.57 nm. L. laeta SMase I was crystallized by the hanging-drop vapour-diffusion technique using the sparse-matrix method. Single crystals were obtained using a buffer solution consisting of 0.08 M HEPES and 0.9 M trisodium citrate, which was titrated to pH 7.5 using 0.25 M sodium hydroxide. Complete three-dimensional diffraction data were collected to 1.8 Angstrom at the Laboratorio Nacional de Luz Sincrotron (LNLS, Campinas, Brazil). The crystals belong to the hexagonal system ( space group P6(1) or P6(5)), with unit-cell parameters a = b = 140.6, c = 113.6 Angstrom. A search for heavy-atom derivatives has been initiated and elucidation of the crystal structure is currently in progress.

Crystallographic studies of fish hemoglobins

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

The signature of dark energy perturbations in galaxy cluster surveys

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

Modelagem de dados MT 2D em multicamadas com anisotropia arbitrária

Neste trabalho apresentamos a modelagem direta bidimensional do método Magnetotelúrico (MT) com anisotropia arbitrária na condutividade elétrica para modelos de multicamadas estratificadas horizontalmente, separando a resposta do campo resultante em duas partes, primária e secundária. A parte primária refere-se ao campo 1D do modelo na ausência de heterogeneidades; a secundária, à contribuição no campo resultante gerada pela anomalia. Esta modelagem foi feita via técnica numérica dos Elementos Finitos (EF). Apresentamos também a modelagem direta do caso MT 1D para o mesmo modelo e anisotropia arbitrária, porém, com solução analítica pelo método da matriz de propagação; tal resultado é usado como fonte na formulação 2D. No estudo a respeito do comportamento dos campos 1D em profundidade na presença da anisotropia, verificamos nas componentes horizontais que suas curvas dentro de cada camada se assemelham a de um campo na presença de fontes, pois experimentam um aumento na amplitude; além de verificar o surgimento da componente normal E_z do campo, sem que haja uma densidade de corrente nesta direção. Com arbitrariedade na anisotropia queremos dizer que seus eixos principais podem assumir qualquer orientação em relação ao eixo de referência adotado para o problema; tal orientação é descrita sob três rotações consecutivas, chamadas de strike, dip e slant, que simulam inclinações bastante presentes na geologia dos ambientes terrestres. Verificamos que a anisotropia provoca alterações no comportamento das pseudo-seções de resistividades aparentes, interferindo na interpretação correta dos dados.

Estudo da influência da flexibilidade dos discos nas rotações críticas de rotores

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Controle ativo de vibrações em vigas utilizando controle feedforward e elementos espectrais

Pós-graduação em Engenharia Mecânica - FEB

Numerical simulation of interdigitated back contact hetero-junction solar cells

The goal of this thesis is the application of an opto-electronic numerical simulation to heterojunction silicon solar cells featuring an all back contact architecture (Interdigitated Back Contact Hetero-Junction IBC-HJ). The studied structure exhibits both metal contacts, emitter and base, at the back surface of the cell with the objective to reduce the optical losses due to the shadowing by front contact of conventional photovoltaic devices. Overall, IBC-HJ are promising low-cost alternatives to monocrystalline wafer-based solar cells featuring front and back contact schemes, in fact, for IBC-HJ the high concentration doping diffusions are replaced by low-temperature deposition processes of thin amorphous silicon layers. Furthermore, another advantage of IBC solar cells with reference to conventional architectures is the possibility to enable a low-cost assembling of photovoltaic modules, being all contacts on the same side. A preliminary extensive literature survey has been helpful to highlight the specific critical aspects of IBC-HJ solar cells as well as the state-of-the-art of their modeling, processing and performance of practical devices. In order to perform the analysis of IBC-HJ devices, a two-dimensional (2-D) numerical simulation flow has been set up. A commercial device simulator based on finite-difference method to solve numerically the whole set of equations governing the electrical transport in semiconductor materials (Sentuarus Device by Synopsys) has been adopted. The first activity carried out during this work has been the definition of a 2-D geometry corresponding to the simulation domain and the specification of the electrical and optical properties of materials. In order to calculate the main figures of merit of the investigated solar cells, the spatially resolved photon absorption rate map has been calculated by means of an optical simulator. Optical simulations have been performed by using two different methods depending upon the geometrical features of the front interface of the solar cell: the transfer matrix method (TMM) and the raytracing (RT). The first method allows to model light prop-agation by plane waves within one-dimensional spatial domains under the assumption of devices exhibiting stacks of parallel layers with planar interfaces. In addition, TMM is suitable for the simulation of thin multi-layer anti reflection coating layers for the reduction of the amount of reflected light at the front interface. Raytracing is required for three-dimensional optical simulations of upright pyramidal textured surfaces which are widely adopted to significantly reduce the reflection at the front surface. The optical generation profiles are interpolated onto the electrical grid adopted by the device simulator which solves the carriers transport equations coupled with Poisson and continuity equations in a self-consistent way. The main figures of merit are calculated by means of a postprocessing of the output data from device simulation. After the validation of the simulation methodology by means of comparison of the simulation result with literature data, the ultimate efficiency of the IBC-HJ architecture has been calculated. By accounting for all optical losses, IBC-HJ solar cells result in a theoretical maximum efficiency above 23.5% (without texturing at front interface) higher than that of both standard homojunction crystalline silicon (Homogeneous Emitter HE) and front contact heterojuction (Heterojunction with Intrinsic Thin layer HIT) solar cells. However it is clear that the criticalities of this structure are mainly due to the defects density and to the poor carriers transport mobility in the amorphous silicon layers. Lastly, the influence of the most critical geometrical and physical parameters on the main figures of merit have been investigated by applying the numerical simulation tool set-up during the first part of the present thesis. Simulations have highlighted that carrier mobility and defects level in amorphous silicon may lead to a potentially significant reduction of the conversion efficiency.

A computer program for the analysis of the dynamic bending-torsion coupling in bridges using a mini-computer

The analysis of modes and natural frequencies is of primary interest in the computation of the response of bridges. In this article the transfer matrix method is applied to this problem to provide a computer code to calculate the natural frequencies and modes of bridge-like structures. The Fortran computer code is suitable for running on small computers and results are presented for a railway bridge.

Measurements and Prediction of Pedestrian Walking Loads on an Aluminium Catwalk

During the last two decades the topic of human induced vibration has attracted a lot of attention among civil engineering practitioners and academics alike. Usually this type of problem may be encountered in pedestrian footbridges or floors of paperless offices. Slender designs are becoming increasingly popular, and as a consequence, the importance of paying attention to vibration serviceability also increases. This paper resumes the results obtained from measurements taken at different points of an aluminium catwalk which is 6 m in length by 0.6 m in width. Measurements were carried out when subjecting the structure to different actions:1)Static test: a steel cylinder of 35 kg was placed in the middle of the catwalk; 2)Dynamic test: this test consists of exciting the structure with singles impulses; 3)Dynamic test: people walking on the catwalk. Identification of the mechanical properties of the structure is an achievement of the paper. Indirect methods were used to estimate properties including the support stiffness, the beam bending stiffness, the mass of the structure (using Rayleigh method and iterative matrix method), the natural frequency (using the time domain and frequency domain analysis) and the damping ratio (by calculating the logarithmic decrement). Experimental results and numerical predictions for the response of an aluminium catwalk subjected to walking loads have been compared. The damping of this light weight structure depends on the amplitude of vibration which complicates the tuning of a structural model. In the light of the results obtained it seems that the used walking load model is not appropriate as the predicted transient vibration values (TTVs) are much higher than the measured ones.

Aeroacoustics in high speed trains

Este trabajo se centra en el estudio de problemas aeroacústicos en los trenes de alta velocidad. Se han considerado dos escenarios en los que las ondas de presión generadas son críticos para el confort de los pasajeros. Uno es el debido a las ondas de presión que genera el tren cuando entra y sale de un túnel, que a su vez producen saltos de presión de baja frecuencia en el tren (cuando se cruzan con él) y en los alrededores del túnel cuando alcanzan la salida. Se estudia este fenómeno, y se propone un sistema aeroelástico basado en el galope transversal para disminuir la energía de estas ondas, y se analiza la energía extraíble de las ondas utilizando cuerpos con diferentes secciones transversales [Sorribes-Palmer and Sanz-Andres, 2013]. La influencia de la geometría de los portales en la energía radiada hacia el exterior de túnel es analizada experimentalmente, prestando especial atención a las boquillas porosas. Las ondas de presión en el interior del túnel se han analizado mediante el método de las características. Se han realizado ensayos experimentales para estimar la energía reflejada hacia el interior del túnel al alcanzar las ondas de presión el portal de salida del túnel. Se ha estudiado la formación e interacción entre el portal del túnel y la onda de choque generada en los túneles de gran longitud y pequeña fricción. Se propone un método para describir de forma aproximada el ruido radiado al exterior. Por otro lado se ha estudiado el ruido de media y alta frecuencia de origen aerodinámico. Se ha estudiado la influencia del desprendimiento de la capa límite sobre el tren. Se propone una metodología basada en una sección de tren característica para predecir rápidamente el nivel de presión de sonido dentro y fuera del tren para todo el rango de frecuencias. Se han realizado medidas experimentales en vía de los espectros de presión sobre la superficie del tren, y de la transmisibilidad de las uniones entre estructura y revestimiento. Los resultados experimentales se han utilizado en los modelos vibroacústicos. El método de la sección del tren característica es especialmente útil a altas frecuencias cuando todo el tren se puede modelar mediante el ensamblaje de diferentes secciones características utilizando el análisis estadístico de la energía. ABSTRACT This work is focused on the study of aeroacoustic problems in high speed trains. We have considered two scenarios in which the pressure waves generated are critical for passengers comfort. The first one is due to the pressure waves generated by a train entering in a tunnel. These waves generate pressure gauges inside the train (when they find each other) and outside of the tunnel portals. This phenomenon has been studied, and an aeroelastic system based on transverse galloping to reduce the energy of these waves is proposed. The maximum extractable energy by using bodies with different cross-section shapes is analyzed. The influence of the portals geometry in the energy radiated outwards the tunnel is analyzed experimentally, with particular attention to the porous exits. The pressure waves inside the tunnel have been analyzed using the method of characteristics. Experimental tests to estimate the energy reflected into the tunnel when the pressure waves reach the tunnel portal have been performed. We have studied the generation and interaction between the tunnel portal and a shock wave generated in long tunnels with small friction. A method to describe in an approximated way the pressure radiated outside the tunnel is proposed. In the second scenario, middle and high frequency noise generated aerodynamically has been studied, including the influence of the detachment of the boundary layer around the train. A method based on a train section to quickly predict the sound pressure level inside and outside the train has been proposed. Experimental test have been performed on board to evaluate the pressure power spectra on the surface of the train, and the transmissibility of the junctions between the structure and trim. These experimental results have been used in the vibroacoustic models. The low frequency pressure waves generated with the train during the tunnel crossing has been identified in the pressure spectrum. The train characteristic section method is especially useful at high frequencies, when the whole train can be modeled by assembling different sections using the statistical energy analysis. The sound pressure level inside the train is evaluated inside and outside the tunnel.

Terahertz Response of Excitons in Nanorod Heterostructures

Quantum-confined systems are one of the most promising ways to enable us to control a material's interactions with light. Nanorods in particular offer the right dimensions for exploring and manipulating the terahertz region of the spectrum. In this thesis, we model excitons confined inside a nanorod using the envelope function approximation. A region-matching transfer matrix method allows us to simulate excitonic states inside arbitrary heterostructures grown along the length of the rod. We apply the method to colloidal CdSe rods 70 nm in length and under 10 nm in diameter, capped with ligands of DDPA and pyridine. We extend past studies on these types of rods by taking into account their dielectric permittivity mismatch. Compared to previous calculations and experimentally measured terahertz absorption, we predict a higher energy main 1S$z$ to 2P$z$ transition peak. This indicates that the rods are likely larger in diameter than previously thought. We also investigate a nanorod with GaAs/Al$_{0.3}$Ga$_{0.7}$As coupled double dots. The excitonic transitions were found to be manipulable by varying the strength of an applied electric field. We employ quasi-static state population distributions to simulate the effects of exciton relaxation from optically active states to dim ground states. A critical value of the applied field, corresponding to the exciton binding energy of ~18 meV, was found to dramatically alter the terahertz absorption due to state mixing. Above this critical field, more nuanced shifts in transition energies were observed, and gain from radiative relaxation to the ground state is predicted.

Multipole expansion of strongly focussed laser beams

Multipole expansion of an incident radiation field-that is, representation of the fields as sums of vector spherical wavefunctions-is essential for theoretical light scattering methods such as the T-matrix method and generalised Lorenz-Mie theory (GLMT). In general, it is theoretically straightforward to find a vector spherical wavefunction representation of an arbitrary radiation field. For example, a simple formula results in the useful case of an incident plane wave. Laser beams present some difficulties. These problems are not a result of any deficiency in the basic process of spherical wavefunction expansion, but are due to the fact that laser beams, in their standard representations, are not radiation fields, but only approximations of radiation fields. This results from the standard laser beam representations being solutions to the paraxial scalar wave equation. We present an efficient method for determining the multipole representation of an arbitrary focussed beam. (C) 2003 Elsevier Science Ltd. All rights reserved.

Calculation of optical trapping landscapes

Manipulation of micrometer sized particles with optical tweezers can be precisely modeled with electrodynamic theory using Mie's solution for spherical particles or the T-matrix method for more complex objects. We model optical tweezers for a wide range of parameters including size, relative refractive index and objective numerical aperture. We present the resulting landscapes of the trap stiffness and maximum applicable trapping force in the parameter space. These landscapes give a detailed insight into the requirements and possibilities of optical trapping and provide detailed information on trapping of nanometer sized particles or trapping of high index particles like diamond.

Computational modeling of optical trapping of vaterite microspheres

The ability to grow microscopic spherical birefringent crystals of vaterite, a calcium carbonate mineral, has allowed the development of an optical microrheometer based on optical tweezers. However, since these crystals are birefringent, and worse, are expected to have non-uniform birefringence, computational modeling of the microrheometer is a highly challenging task. Modeling the microrheometer - and optical tweezers in general - typically requires large numbers of repeated calculations for the same trapped particle. This places strong demands on the efficiency of computational methods used. While our usual method of choice for computational modelling of optical tweezers - the T-matrix method - meets this requirement of efficiency, it is restricted to homogeneous isotropic particles. General methods that can model complex structures such as the vaterite particles, such as finite-difference time-domain (FDTD) or finite-difference frequency-domain (FDFD) methods, are inefficient. Therefore, we have developed a hybrid FDFD/T-matrix method that combines the generality of volume-discretisation methods such as FDFD with the efficiency of the T-matrix method. We have used this hybrid method to calculate optical forces and torques on model vaterite spheres in optical traps. We present and compare the results of computational modelling and experimental measurements.

Effect of anode material and cavity design on the performance of microcavity OLEDs

We report on the effect of the replacement of the conventional ITO anode with the semitransparent metallic material on the performance of microcavity OLEDs. We performed comprehensive simulations of the emission from microcavity OLEDs consisting of widely used organic materials, N,N′-di(naphthalene-1- yl)-N,N′-diphenylbenzidine (NPB) as a hole transport layer and tris (8-hydroxyquinoline) (Alq3) as emitting and electron transporting layer. Silver and LiF/Al were considered as a cathode, while metallic (Au and Ag) anode was used and simulations were performed on devices with both the metallic and conventional ITO anode. The electroluminescence emission spectra, electric field distribution inside the device, carrier density, recombination rate and exciton density were calculated as a function of the position of the emission layer. The results show that the metallic anode enhances light output and that optimum emission from a microcavity OLED is achieved when the position of the recombination region is aligned with the antinode of the standing wave inside the cavity. The microcavity OLED devices with Ag/Ag and Ag/Au mirrors were fabricated and characterized. The experimental results have been compared to the simulations and the influence of the different anode, emission region width and position on the performance of microcavity OLEDs was discussed.