Combining genetic algorithm and simulated annealing: A molecular geometry optimization study

We introduce a new hybrid approach to determine the ground state geometry of molecular systems. Firstly, we compared the ability of genetic algorithm (GA) and simulated annealing (SA) to find the lowest energy geometry of silicon clusters with six and 10 atoms. This comparison showed that GA exhibits fast initial convergence, but its performance deteriorates as it approaches the desired global extreme. Interestingly, SA showed a complementary convergence pattern, in addition to high accuracy. Our new procedure combines selected features from GA and SA to achieve weak dependence on initial parameters, parallel search strategy, fast convergence and high accuracy. This hybrid algorithm outperforms GA and SA by one order of magnitude for small silicon clusters (Si6 and Si10). Next, we applied the hybrid method to study the geometry of a 20-atom silicon cluster. It was able to find an original geometry, apparently lower in energy than those previously described in literature. In principle, our procedure can be applied successfully to any molecular system. © 1998 Elsevier Science B.V.

Energy and angular momentum of the gravitational field in the teleparallel geometry

The Hamiltonian formulation of the teleparallel equivalent of general relativity is considered. Definitions of energy, momentum and angular momentum of the gravitational field arise from the integral form of the constraint equations of the theory. In particular, the gravitational energy-momentum is given by the integral of scalar densities over a three-dimensional spacelike hypersurface. The definition for the gravitational energy is investigated in the context of the Kerr black hole. In the evaluation of the energy contained within the external event horizon of the Kerr black hole, we obtain a value strikingly close to the irreducible mass of the latter. The gravitational angular momentum is evaluated for the gravitational field of a thin, slowly rotating mass shell. © 2002 The American Physical Society.

Gravitational energy of Kerr and Kerr anti-de Sitter space-times in the teleparallel geometry

In the context of the hamiltonian formulation of the teleparallel equivalent of general relativity we compute the gravitational energy of Kerr and Kerr Anti-de Sitter (Kerr-AdS) space-times. The present calculation is carried out by means of an expression for the energy of the gravitational field that naturally arises from the integral form of the constraint equations of the formalism. In each case, the energy is exactly computed for finite and arbitrary spacelike two-spheres, without any restriction on the metric parameters. In particular, we evaluate the energy at the outer event horizon of the black holes. © SISSA/ISAS 2003.

Additional observations on the gross morphology and microstructure of Baccaconularia Hughes, Gunderson et Weedon, 2000, a Cambrian (Furongian) conulariid from the north-central USA

Baccaconularia Hughes, Gunderson et Weedon, 2000, from the Furongian Series (Cambrian System) of the north-central USA, has been interpreted as a conulariid cnidarian, based on a suite of gross morphological similarities shared only with other post-Cambrian genera currently assigned to this group. Closely spaced, squarish to subrectangular facial nodes of Baccaconularia are aligned in distinct longitudinal files. Nodes also display a subtler, more or less rectilinear transverse alignment, though this pattern commonly is disrupted by offset parallel to the longitudinal files. In their shape and pattern of arrangement, the nodes of Baccaconularia are most similar to the squarish to elongate nodes of Pseudoconularia Bouček, 1939. Longitudinal node files of Baccaconularia may also be compared with the longitudinal facial ridges of Conularia cambria Walcott, 1890 from the Furongian of Wisconsin. Apical angles of Baccaconularia range from approximately 13° to 14.5°. Scanning electron imaging of B. cf. robinsoni shows that its thin, phosphatic skeleton is finely lamellar, with the thickness of individual lamellae measuring approximately 1 μm. The skeleton also exhibits microscopic circular pores and crater-like pits that range from approximately 5 to 10 μm in diameter. These pores and pits are similar in size, geometry, areal density and pattern of arrangement to those of many post-Cambrian conulariids. Microscopic circular pores are documented here for the first time in the genus Archaeoconularia Bouček, 1939 from the Upper Ordovician of the Czech Republic. Although the origin of the pores and pits is open to alternative interpretations, the discovery of these features and fine lamination in Baccaconularia strengthens the argument that this genus is a Cambrian conulariid. © 2006 Nanjing Institute of Geology and Palaeontology, CAS.

The surface geometry of exotic nuclei

We analyze the surface geometry of the spherical even-even Ca, Ni, Sn and Pb nuclei using two approaches: The relativistic Dirac-Hartree-Bogoliubov one with several parameter sets and the non-relativistic Hartree-Fock-Bogoliubov one with the Gogny force. The proton and neutron density distributions are fitted to two-parameter Fermi density distributions to obtain the half-density radii and diffuseness parameters. Those parameters allow us to determine the nature of the neutron skins predicted by the models. The calculations are compared with existing experimental data. © 2007 American Institute of Physics.

Influence of the tool edge geometry on specific cutting energy at high-speed cutting

This paper presents specific cutting energy measurements as a function of the cutting speed and tool cutting edge geometry. The experimental work was carried out on a vertical CNC machining center with 7,500 rpm spindle rotation and 7.5 kW power. Hardened steels ASTM H13 (50 HRC) were machined at conventional cutting speed and high-speed cutting (HSC). TiN coated carbides with seven different geometries of chip breaker were applied on dry tests. A special milling tool holder with only one cutting edge was developed and the machining forces needed to calculate the specific cutting energy were recorded using a piezoelectric 4-component dynamometer. Workpiece roughness and chip formation process were also evaluated. The results showed that the specific cutting energy decreased 15.5% when cutting speed was increased up to 700%. An increase of 1 °in tool chip breaker chamfer angle lead to a reduction in the specific cutting energy about 13.7% and 28.6% when machining at HSC and conventional cutting speed respectively. Furthermore the workpiece roughness values evaluated in all test conditions were very low, closer to those of typical grinding operations (∼0.20 μm). Probable adiabatic shear occurred on chip segmentation at HSC Copyright © 2007 by ABCM.

Nuclear photoproduction of pseudoscalar mesons at forward angles up to 6.0 GeV

The nuclear incoherent π 0 photoproduction cross section from 12C is evaluated at forward angles in the 4.0 to 6.0 GeV energy range using the multicollisional intranuclear cascade model MCMC. The model incorporates some improvements in comparison with previous versions associated with the momentum distribution (MD) for light nuclei - extracted from the available (e,e ′p) data - as well as the evaluation of the shadowing effects during the photo-nucleus interaction. The final results of the single and double differential cross sections at forward angles are very sensitive to the MD parameterizations due to the Pauli principle, which largely suppresses the cross sections for low momentum transfer. The attenuation of the nuclear cross section due to pion - nucleus final state interactions is approximately 40% (without nuclear shadowing), which is in nice agreement with the predictions from the Glauber model. The single and double π 0 differential cross sections are presented for possible applications for the interpretation of the inelastic background in the PrimEx experiment at the Jefferson Laboratory. © 2007 American Institute of Physics.

A rescaling of the phase space for Hamiltonian map: Applications on the Kepler map and mappings with diverging angles in the limit of vanishing action

A rescale of the phase space for a family of two-dimensional, nonlinear Hamiltonian mappings was made by using the location of the first invariant Kolmogorov-Arnold-Moser (KAM) curve. Average properties of the phase space are shown to be scaling invariant and with different scaling times. Specific values of the control parameters are used to recover the Kepler map and the mapping that describes a particle in a wave packet for the relativistic motion. The phase space observed shows a large chaotic sea surrounding periodic islands and limited by a set of invariant KAM curves whose position of the first of them depends on the control parameters. The transition from local to global chaos is used to estimate the position of the first invariant KAM curve, leading us to confirm that the chaotic sea is scaling invariant. The different scaling times are shown to be dependent on the initial conditions. The universality classes for the Kepler map and mappings with diverging angles in the limit of vanishing action are defined. © 2013 Published by Elsevier Inc. All rights reserved.

Further investigation of the initial fission-track length and geometry factor in apatite fission-track thermochronology

The external detector method (EDM) is a widely used technique in fission track thermochronology (FTT) in which two different minerals are concomitantly employed: spontaneous tracks are observed in apatite and induced ones in the muscovite external detector. They show intrinsic differences in detection and etching properties that should be taken into account. In this work, new geometry factor values, g, in apatite, were obtained by directly measuring the ρed/ρis ratios and independently determined [GQR]ed/is values through the measurement of projected lengths. Five mounts, two of which were large area prismatic sections and three samples composed of random-orientation pieces have been used to determine the g-values. A side effect of applying EDM is that the value of the initial confined induced fission track, L0, is not measured in routine analyses. The L 0-value is an important parameter to quantify with good confidence the degree of annealing of the spontaneous fission tracks in unknown-age samples, and is essential for accurate thermal history modeling. The impact of using arbitrary L0-values on the inference of sample thermal history is investigated and discussed. The measurement of the L0-value for each sample to be dated using an extra irradiated apatite mount is proposed. This extra mount can be also used for determining the g value as an extension of the ρed/ρis ratio method. Eight apatite samples from crystalline basement, with grains at random orientation, were used to determine the g-values. The results found are statistically in agreement with the values found for apatite samples (from Durango, Mexico) measured in prismatic section and also measured at random orientation. There was no observable variation in efficiency regarding crystal orientation, showing that it is relatively safe using non-prismatic grains, especially in samples with paucity of grains, as it is the case of most basin samples. Implications for the ζ-calibration and for the calibration of the direct (spectrometer-based) fission-track dating are also discussed.

Simulação numérica do escoamento em difusores radiais usando o método da fronteira imersa

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

Reconstrução e geração de malhas em estruturas biomecânicas tridimensionais para análise por elemento finitos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Análise teórica de novos circuladores de 3-portas em cristais fotônicos bidimensionais

Este trabalho apresenta um estudo teórico sobre novos circuladores compactos com 3-portas tipos W e Y, baseados em cristais fotônicos bidimensionais. No circulador tipo Y, os guias de onda que o compõem formam ângulos de 120° entre si (com formato assemelhado ao da letra Y). O circulador tipo W é uma modificação do tipo Y, obtido a partir do reposicionamento de uma das portas entre as outras duas com um ângulo de 60° entre os guias de onda (com formato assemelhado ao da letra W). Os parâmetros geométricos dos cristais foram obtidos dos diagramas de bandas proibidas. O circulador de três portas tipo Y, projetado para operar em frequências de micro-ondas, foi investigado com o objetivo de gerar um protótipo inédito, enquanto que o tipo W, para frequências ópticas, foi investigado para demonstrar a possibilidade de desenvolver um circulador mais compacto em comparação com o tipo Y conhecido. O tipo W pode ser também uma alternativa geométrica mais adequada no design de circuitos integrados. Os modelos são bons no sentido em que possuem elevada isolação (maior que -20 dB em ambos os circuladores) e baixa perda de inserção (maior que -0,5 dB no caso do circulador tipo Y). O circulador tipo W apresenta uma largura de banda de operação em torno de 100 GHz para um nível de -20 dB de isolação, centrado no comprimento de onda de 1,5um. As simulações foram feitas utilizando-se o software comercial COMSOL Multiphysics, o qual se baseia no método dos elementos finitos.

Estudo da geometria e cinemática das rochas sedimentares arqueanas da mina do Igarapé do Azul – Carajás-PA

Mina de Manganês do Igarapé Azul posiciona-se geologicamente no interior do feixe da Falha Carajás, na porção central do Sistema Transcorrente de Carajás. O depósito do Manganês do Azul relaciona-se a rochas sedimentares pelíticas do Membro Azul, na base da Formação Águas Claras (Arqueano), em contato discordante, acima do Grupo Grão Pará (Nogueira et al, 1995). Três frentes de lavra a céu aberto estão atualmente em andamento na área: (1) Mina Principal (Mina 1), (2) Mina 2 e (3) Mina 3. Nestes locais encontram-se excelentes afloramentos de siltitos intercalados com argilitos e arenitos finos, intercalados com níveis manganesíferos. Essas rochas estão organizadas em conjuntos de dobras e falhas normais e inversas sob deformação heterogênea, particionada em diferentes escalas. As seções geológicas realizadas nas frentes de lavra mostram a predominância de siltitos intercalados com argilitos em contato com rochas pelíticas manganesíferas e minério (bióxido de Mn). Nessas rochas são comuns estruturas primárias tipo hummocky, estratificações cruzadas, e laminações plano-paralelas. O acamamento centimétrico a métrico (em média de 30 a 50 cm ) representa a principal estrutura primária, usada como marcador de deformação, observada nas rochas. A Mina do Igarapé Azul encontra-se dividida em dois blocos, separados por falha normal com rejeito de até dezenas de metros, com o bloco norte alto em relação ao bloco sul. O bloco sul encontra-se pouco deformado, apresentado uma regularidade no acamamento que mergulha com ângulos suaves para sul, colocando a camada de minério sucessivamente em níveis mais profundos na direção S. No bloco norte o acamamento apresenta um comportamento heterogêneo. A deformação é mais expressiva nessa região, estando o nível de minério deformado por dobras e falhas inversas. Além da cinemática vertical, as falhas apresentam deslocamento conjugado destral dando a essas feições um caráter oblíquo. Essa região pode ser definida como um corredor de deformação. O corredor observado no bloco norte, de acordo com os domínios principais separados pelas falhas anteriormente descritas, possui orientação NW-SE, com aproximadamente um quilômetro de extensão, sendo caracterizado por dobras assimétricas curvilineares com eixos de mergulhos suaves (10° a 25°) para NW e SE. Essas dobras são seccionadas por falhas normais sinuosas NW-SE e/ou E-W, com baixo ângulo de mergulho (em torno de 10° a 30°), subordinadas a transcorrências destrais, gerando em escala de detalhes feições como drag folds. Observam-se ainda falhas inversas retas e/ou sinuosas NW-SE e zonas de falhas sub-verticalizadas WNW -ESE. As dobras individuais nesta área são estruturas do tipo reversas, flexurais e com geometria en echelon com orientação semelhante às dobras curvilineares: eixos com baixo ângulo de mergulho (10° a 25°) e caimento para SE. O conjunto de feições anteriormente descrito desenha, em escala quilométrica, um antiforme aberto, provavelmente resultante da acomodação do acamamento em resposta a deformação dessas falhas. O paralelismo entre feições observadas na área da Mina do Igarapé Azul e os lineamentos maiores que desenham a Falha Carajás em planta sugere uma relação com dois importantes episódios deformacionais ocorridos durante a história tectônica da Falha Carajás. As falhas normais associadas a componente direcional destral, de maior expressividade da área da mina, estariam relacionadas ao episódio de transtensão destral responsável pela instalação da Falha Carajás anterior a 2.6 Ga (Pinheiro, 1997). As dobras, as falhas de cavalgamento e as zonas de falhas sub-verticalizadas estariam relacionados a deformações sob regime de transpressão sinistral, um segundo evento atuante na região, responsável pela reativação e inversão da maioria das estruturas próximas à zona da Falha Carajás (Pinheiro, 1997; Pinheiro & Holdsworth, 2000; Lima, 2002).

Investigação de injetores tipo y e efervescentes para a atomizacão da mistura de glicerina e etanol

Pós-graduação em Engenharia Mecânica - FEG

Influence of distance, geometry and number of control stations on quality of local geodetic networks for the purpose of georeferencing of rural properties

The implementation of local geodetic networks for georeferencing of rural properties has become a requirement after publication of the Georeferencing Technical Standard by INCRA. According to this standard, the maximum distance of baselines to GNSS L1 receivers is of 20 km. Besides the length of the baseline, the geometry and the number of geodetic control stations are other factors to be considered in the implementation of geodetic networks. Thus, this research aimed to examine the influence of baseline lengths higher than the regulated limit of 20 km, the geometry and the number of control stations on quality of local geodetic networks for georeferencing, and also to demonstrate the importance of using specific tests to evaluate the solution of ambiguities and on the quality of the adjustment. The results indicated that the increasing number of control stations has improved the quality of the network, the geometry has not influenced on the quality and the baseline length has influenced on the quality; however, lengths higher than 20 km has not interrupted the implementation, with GPS L1 receiver, of the local geodetic network for the purpose of georeferencing. Also, the use of different statistical tests, both for the evaluation of the resolution of ambiguities and for the adjustment, have enabled greater clearness in analyzing the results, which allow that unsuitable observations may be eliminated.