Face Recognition using Probabilistic Neural Networks

In this paper we address the problem of face detection and recognition of grey scale frontal view images. We propose a face recognition system based on probabilistic neural networks (PNN) architecture. The system is implemented using voronoi/ delaunay tessellations and template matching. Images are segmented successfully into homogeneous regions by virtue of voronoi diagram properties. Face verification is achieved using matching scores computed by correlating edge gradients of reference images. The advantage of classification using PNN models is its short training time. The correlation based template matching guarantees good classification results

Face Recognition using Probabilistic Neural Networks

n this paper we address the problem of face detection and recognition of grey scale frontal view images. We propose a face recognition system based on probabilistic neural networks (PNN) architecture. The system is implemented using voronoi/ delaunay tessellations and template matching. Images are segmented successfully into homogeneous regions by virtue of voronoi diagram properties. Face verification is achieved using matching scores computed by correlating edge gradients of reference images. The advantage of classification using PNN models is its short training time. The correlation based template matching guarantees good classification results.

Experimental separation of the coherent component of X-ray scattering prior to RDF analysis of non-crystalline polymers

An experimental method is described which enables the inelastically scattered X-ray component to be removed from diffractometer data prior to radial density function analysis. At each scattering angle an energy spectrum is generated from a Si(Li) detector combined with a multi-channel analyser from which the coherently scattered component is separated. The data obtained from organic polymers has an improved signal/noise ratio at high values of scattering angle, and a commensurate enhancement of resolution of the RDF at low r is demonstrated for the case of PMMA (ICI `Perspex'). The method obviates the need for the complicated correction for multiple scattering.

Sistema inteligente para determinação das direções de chegada de múltiplos sinais em arranjos de antenas

This dissertation presents a new proposal for the Direction of Arrival (DOA) detection problem for more than one signal inciding simultaneously on an antennas array with linear or planar geometry by using intelligent algorithms. The DOA estimator is developed by using techniques of Conventional Beam-forming (CBF), Blind Source Separation (BSS), and the neural estimator MRBF (Modular Structure of Radial Basis Functions). The developed MRBF estimator has its capacity extended due to the interaction with the BSS technique. The BSS makes an estimation of the steering vectors of the multiple plane waves that reach the array in the same frequency, that means, obtains to separate mixed signals without information a priori. The technique developed in this work makes possible to identify the multiple sources directions and to identify and to exclude interference sources

Tensor coupling and pseudospin symmetry in nuclei

In this work we study the contribution of the isoscalar tensor coupling to the realization of pseudospin symmetry in nuclei. Using realistic values for the tensor coupling strength, we show that this coupling reduces noticeably the pseudospin splittings, especially for single-particle levels near the Fermi surface. By using an energy. decomposition of the pseudospin energy splittings, we show that the changes in these splittings come mainly through the changes induced in the lower radial wave function for the low-lying pseudospin partners and through changes in the expectation value of the pseudospin-orbit coupling term for surface partners. This allows us to confirm the conclusion already reached in previous studies, namely that the pseudospin symmetry in nuclei is of a dynamical nature.

Monte Carlo investigations of intermolecular interactions in water-amide mixtures

Monte Carlo simulations of water-amides (amide=fonnamide-FOR, methylfonnamide-NMF and dimethylformamide-DMF) solutions have been carried out in the NpT ensemble at 308 K and 1 atm. The structure and excess enthalpy of the mixtures as a function of the composition have been investigated. The TIP4P model was used for simulating water and six-site models previously optimized in this laboratory were used for simulating the liquid amides. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones potential plus a Coulomb term. The interaction energy between solute and solvent has been partitioned what leads to a better understanding of the behavior of the enthalpy of mixture obtained for the three solutions experimentally. Radial distribution functions for the water-amides correlations permit to explore the intermolecular interactions between the molecules. The results show that three, two and one hydrogen bonds between the water and the amide molecules are formed in the FOR, NMF and DMF-water solutions, respectively. These H-bonds are, respectively, stronger for DMF-water, NMF-water and FOR-water. In the NMF-water solution, the interaction between the methyl group of the NMF and the oxygen of the water plays a role in the stabilization of the aqueous solution quite similar to that of an H-bond in the FOR-water solution. (c) 2005 Elsevier B.V. All rights reserved.

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

C-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ... O and N-H ... O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ... O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This Interaction is particularly important in the structure of MF. The intensity of the N-H ... O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. (C) 1997 John Wiley & Sons, Inc.

C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.

Structure and weak hydrogen bonds in liquid acetaldehyde

Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The O⋯H average distance and the C-H⋯O angle obtained are characteristic of weak hydrogen bonds.

Inversão de momentos de fonte em métodos potenciais

A inversão de momentos de fonte gravimétrica tridimensional é analisada em duas situações. Na primeira se admite conhecer apenas a anomalia. Na segunda se admite conhecer, além da anomalia, informação a priori sobre o corpo anômalo. Sem usar informação a priori, mostramos que é possível determinar univocamente todo momento, ou combinação linear de momentos, cujo núcleo polinomial seja função apenas das coordenadas Cartesianas que definem o plano de medida e que tenha Laplaciano nulo. Além disso, mostramos que nenhum momento cujo núcleo polinomial tenha Laplaciano não nulo pode ser determinado. Por outro lado, informação a priori é implicitamente introduzida se o método de inversão de momentos se baseia na aproximação da anomalia pela série truncada obtida de sua expansão em multipolos. Dado um centro de expansão qualquer, o truncamento da série impõe uma condição de regularização sobre as superfícies equipotenciais do corpo anômalo, que permite estimar univocamente os momentos e combinações lineares de momentos que são os coeficientes das funções-bases da expansão em multipolos. Assim, uma distribuição de massa equivalente à real é postulada, sendo o critério de equivalência especificado pela condição de ajuste entre os campos observado e calculado com a série truncada em momentos de uma ordem máxima pré-estabelecida. Os momentos da distribuição equivalente de massa foram identificados como a solução estacionária de um sistema de equações diferenciais lineares de 1a. ordem, para a qual se asseguram unicidade e estabilidade assintótica. Para a série retendo momentos até 2a. ordem, é implicitamente admitido que o corpo anômalo seja convexo e tenha volume finito, que ele esteja suficientemente distante do plano de medida e que a sua distribuição espacial de massa apresente três planos ortogonais de simetria. O método de inversão de momentos baseado na série truncada (IMT) é adaptado para o caso magnético. Para este caso, mostramos que, para assegurar unicidade e estabilidade assintótica, é suficiente pressupor, além da condição de regularização, a condição de que a magnetização total tenha direção e sentido constantes, embora desconhecidos. O método IMT baseado na série de 2a. ordem (IMT2) é aplicado a anomalias gravimétricas e magnéticas tridimensionais sintéticas. Mostramos que se a fonte satisfaz as condições exigidas, boas estimativas da sua massa ou vetor momento de dipolo anômalo total, da posição de seu centro de massa ou de momento de dipolo e das direções de seus três eixos principais são obtidas de maneira estável. O método IMT2 pode falhar parcialmente quando a fonte está próxima do plano de medida ou quando a anomalia tem efeitos localizados e fortes de um corpo pequeno e raso e se tenta estimar os parâmetros de um corpo grande e profundo. Definimos por falha parcial a situação em que algumas das estimativas obtidas podem não ser boas aproximações dos valores verdadeiros. Nas duas situações acima descritas, a profundidade do centro da fonte (maior) e as direções de seus eixos principais podem ser erroneamente estimadas, embora que a massa ou vetor momento de dipolo anômalo total e a projeção do centro desta fonte no plano de medida ainda sejam bem estimados. Se a direção de magnetização total não for constante, o método IMT2 pode fornecer estimativas erradas das direções dos eixos principais (mesmo se a fonte estiver distante do plano de medida), embora que os demais parâmetros sejam bem estimados. O método IMT2 pode falhar completamente se a fonte não tiver volume finito. Definimos por falha completa a situação em que qualquer estimativa obtida pode não ser boa aproximação do valor verdadeiro. O método IMT2 é aplicado a dados reais gravimétricos e magnéticos. No caso gravimétrico, utilizamos uma anomalia situada no estado da Bahia, que se supõe ser causada por um batólito de granito. Com base nos resultados, sugerimos que as massas graníticas geradoras desta anomalia tenham sido estiradas na direção NNW e adelgaçadas na direção vertical durante o evento compressivo que causou a orogênese do Sistema de Dobramentos do Espinhaço. Além disso, estimamos que a profundidade do centro de massa da fonte geradora é cerca de 20 km. No caso magnético, utilizamos a anomalia de um monte submarino situado no Golfo da Guiné. Com base nos resultados, estimamos que o paleopolo magnético do monte submarino tem latitude 50°48'S e longitude 74°54'E e sugerimos que não exista contraste de magnetização expressivo abaixo da base do monte submarino.

Non-parametric identification of a non-linear buckled beam using discrete-time Volterra Series

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

Structural properties and energetics of diffuse Rb-87 clusters in three-dimension

A correlated two-body basis function is used to describe the three-dimensional bosonic clusters interacting via two-body van der Waals potential. We calculate the ground state and the zero orbital angular momentum excited states for Rb-N clusters with up to N = 40. We solve the many-particle Schrodinger equation by potential harmonics expansion method, which keeps all possible two-body correlations in the calculation and determines the lowest effective many-body potential. We study energetics and structural properties for such diffuse clusters both at dimer and tuned scattering length. The motivation of the present study is to investigate the possibility of formation of N-body clusters interacting through the van der Waals interaction. We also compare the system with the well studied He, Ne, and Ar clusters. We also calculate correlation properties and observe the generalised Tjon line for large cluster. We test the validity of the shape-independent potential in the calculation of the ground state energy of such diffuse cluster. These are the first such calculations reported for Rb clusters. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730972]

Morphology and charge transport in conjugated polymers

To assist rational compound design of organic semiconductors, two problems need to be addressed. First, the material morphology has to be known at an atomistic level. Second, with the morphology at hand, an appropriate charge transport model needs to be developed in order to link charge carrier mobility to structure.rnrnThe former can be addressed by generating atomistic morphologies using molecular dynamics simulations. However, the accessible range of time- and length-scales is limited. To overcome these limitations, systematic coarse-graining methods can be used. In the first part of the thesis, the Versatile Object-oriented Toolkit for Coarse-graining Applications is introduced, which provides a platform for the implementation of coarse-graining methods. Tools to perform Boltzmann inversion, iterative Boltzmann inversion, inverse Monte Carlo, and force-matching are available and have been tested on a set of model systems (water, methanol, propane and a single hexane chain). Advantages and problems of each specific method are discussed.rnrnIn partially disordered systems, the second issue is closely connected to constructing appropriate diabatic states between which charge transfer occurs. In the second part of the thesis, the description initially used for small conjugated molecules is extended to conjugated polymers. Here, charge transport is modeled by introducing conjugated segments on which charge carriers are localized. Inter-chain transport is then treated within a high temperature non-adiabatic Marcus theory while an adiabatic rate expression is used for intra-chain transport. The charge dynamics is simulated using the kinetic Monte Carlo method.rnrnThe entire framework is finally employed to establish a relation between the morphology and the charge mobility of the neutral and doped states of polypyrrole, a conjugated polymer. It is shown that for short oligomers, charge carrier mobility is insensitive to the orientational molecular ordering and is determined by the threshold transfer integral which connects percolating clusters of molecules that form interconnected networks. The value of this transfer integral can be related to the radial distribution function. Hence, charge mobility is mainly determined by the local molecular packing and is independent of the global morphology, at least in such a non-crystalline state of a polymer.

Simulations of amphiphilic peptides at the air-water interface

Amphiphile Peptide, Pro-Glu-(Phe-Glu)n-Pro, Pro-Asp-(Phe-Asp)n-Pro, und Phe-Glu-(Phe-Glu)n-Phe, können so aus n alternierenden Sequenzen von hydrophoben und hydrophilen Aminosäuren konstruiert werden, dass sie sich in Monolagen an der Luft-Wasser Grenzfläche anordnen. In biologischen Systemen können Strukturen an der organisch-wässrigen Grenzfläche als Matrix für die Kristallisation von Hydroxyapatit dienen, ein Vorgang der für die Behandlung von Osteoporose verwendet werden kann. In der vorliegenden Arbeit wurden Computersimulationenrneingesetzt, um die Strukturen und die zugrunde liegenden Wechselwirkungen welche die Aggregation der Peptide auf mikroskopischer Ebene steuern, zu untersuchen. Atomistische Molekulardynamik-Simulationen von einzelnen Peptidsträngen zeigen, dass sie sich leicht an der Luft-Wasser Grenzfläche anordnen und die Fähigkeit haben, sich in β-Schleifen zu falten, selbst für relativ kurze Peptidlängen (n = 2). Seltene Ereignisse wie diese (i.e. Konformationsänderungen) erfordern den Einsatz fortgeschrittener Sampling-Techniken. Hier wurde “Replica Exchange” Molekulardynamik verwendet um den Einfluss der Peptidsequenzen zu untersuchen. Die Simulationsergebnisse zeigten, dass Peptide mit kürzeren azidischen Seitenketten (Asp vs. Glu) gestrecktere Konformationen aufwiesen als die mit längeren Seitenketten, die in der Lage waren die Prolin-Termini zu erreichen. Darüber hinaus zeigte sich, dass die Prolin-Termini (Pro vs. Phe) notwendig sind, um eine 2D-Ordnung innerhalb derrnAggregate zu erhalten. Das Peptid Pro-Asp-(Phe-Asp)n-Pro, das beide dieser Eigenschaften enthält, zeigt das geordnetste Verhalten, eine geringe Verdrehung der Hauptkette, und ist in der Lage die gebildeten Aggregate durch Wasserstoffbrücken zwischen den sauren Seitenketten zu stabilisieren. Somit ist dieses Peptid am besten zur Aggregation geeignet. Dies wurde auch durch die Beurteilung der Stabilität von experimentnah-aufgesetzten Peptidaggregaten, sowie der Neigung einzelner Peptide zur Selbstorganisation von anfänglich ungeordneten Konfigurationen unterstützt. Da atomistische Simulationen nur auf kleine Systemgrößen und relativ kurze Zeitskalen begrenzt sind, wird ein vergröbertes Modell entwickelt damit die Selbstorganisation auf einem größeren Maßstab studiert werden kann. Da die Selbstorganisation an der Grenzfläche vonrnInteresse ist, wurden existierenden Vergröberungsmethoden erweitert, um nicht-gebundene Potentiale für inhomogene Systeme zu bestimmen. Die entwickelte Methode ist analog zur iterativen Boltzmann Inversion, bildet aber das Update für das Interaktionspotential basierend auf der radialen Verteilungsfunktion in einer Slab-Geometrie und den Breiten des Slabs und der Grenzfläche. Somit kann ein Kompromiss zwischen der lokalen Flüssigketsstruktur und den thermodynamischen Eigenschaften der Grenzfläche erreicht werden. Die neue Methode wurde für einen Wasser- und einen Methanol-Slab im Vakuum demonstriert, sowie für ein einzelnes Benzolmolekül an der Vakuum-Wasser Grenzfläche, eine Anwendung die von besonderer Bedeutung in der Biologie ist, in der oft das thermodynamische/Grenzflächenpolymerisations-Verhalten zusätzlich der strukturellen Eigenschaften des Systems erhalten werden müssen. Daraufrnbasierend wurde ein vergröbertes Modell über einen Fragment-Ansatz parametrisiert und die Affinität des Peptids zur Vakuum-Wasser Grenzfläche getestet. Obwohl die einzelnen Fragmente sowohl die Struktur als auch die Wahrscheinlichkeitsverteilungen an der Grenzfläche reproduzierten, diffundierte das Peptid als Ganzes von der Grenzfläche weg. Jedoch führte eine Reparametrisierung der nicht-gebundenen Wechselwirkungen für eines der Fragmente der Hauptkette in einem Trimer dazu, dass das Peptid an der Grenzfläche blieb. Dies deutet darauf hin, dass die Kettenkonnektivität eine wichtige Rolle im Verhalten des Petpids an der Grenzfläche spielt.