Studies in molecular spectroscopy

This thesis is divided into two parts. The first part deals with some studies in molecular mechanics Using spectroscopic data and has four chapters in it. Certain approximation methods for the evaluation of molecular force fields are herein developed The second part, which consists of the last two chaptcrs, deals with infrared spectral studies of ternary liquid systems and a polymer film prepared by glow discharge method.

Evolving Distributed Algorithms with Genetic Programming

Distributed systems are one of the most vital components of the economy. The most prominent example is probably the internet, a constituent element of our knowledge society. During the recent years, the number of novel network types has steadily increased. Amongst others, sensor networks, distributed systems composed of tiny computational devices with scarce resources, have emerged. The further development and heterogeneous connection of such systems imposes new requirements on the software development process. Mobile and wireless networks, for instance, have to organize themselves autonomously and must be able to react to changes in the environment and to failing nodes alike. Researching new approaches for the design of distributed algorithms may lead to methods with which these requirements can be met efficiently. In this thesis, one such method is developed, tested, and discussed in respect of its practical utility. Our new design approach for distributed algorithms is based on Genetic Programming, a member of the family of evolutionary algorithms. Evolutionary algorithms are metaheuristic optimization methods which copy principles from natural evolution. They use a population of solution candidates which they try to refine step by step in order to attain optimal values for predefined objective functions. The synthesis of an algorithm with our approach starts with an analysis step in which the wanted global behavior of the distributed system is specified. From this specification, objective functions are derived which steer a Genetic Programming process where the solution candidates are distributed programs. The objective functions rate how close these programs approximate the goal behavior in multiple randomized network simulations. The evolutionary process step by step selects the most promising solution candidates and modifies and combines them with mutation and crossover operators. This way, a description of the global behavior of a distributed system is translated automatically to programs which, if executed locally on the nodes of the system, exhibit this behavior. In our work, we test six different ways for representing distributed programs, comprising adaptations and extensions of well-known Genetic Programming methods (SGP, eSGP, and LGP), one bio-inspired approach (Fraglets), and two new program representations called Rule-based Genetic Programming (RBGP, eRBGP) designed by us. We breed programs in these representations for three well-known example problems in distributed systems: election algorithms, the distributed mutual exclusion at a critical section, and the distributed computation of the greatest common divisor of a set of numbers. Synthesizing distributed programs the evolutionary way does not necessarily lead to the envisaged results. In a detailed analysis, we discuss the problematic features which make this form of Genetic Programming particularly hard. The two Rule-based Genetic Programming approaches have been developed especially in order to mitigate these difficulties. In our experiments, at least one of them (eRBGP) turned out to be a very efficient approach and in most cases, was superior to the other representations.

First order k-th moment finite element analysis of nonlinear operator equations with stochastic data

We develop and analyze a class of efficient Galerkin approximation methods for uncertainty quantification of nonlinear operator equations. The algorithms are based on sparse Galerkin discretizations of tensorized linearizations at nominal parameters. Specifically, we consider abstract, nonlinear, parametric operator equations J(\alpha ,u)=0 for random input \alpha (\omega ) with almost sure realizations in a neighborhood of a nominal input parameter \alpha _0. Under some structural assumptions on the parameter dependence, we prove existence and uniqueness of a random solution, u(\omega ) = S(\alpha (\omega )). We derive a multilinear, tensorized operator equation for the deterministic computation of k-th order statistical moments of the random solution's fluctuations u(\omega ) - S(\alpha _0). We introduce and analyse sparse tensor Galerkin discretization schemes for the efficient, deterministic computation of the k-th statistical moment equation. We prove a shift theorem for the k-point correlation equation in anisotropic smoothness scales and deduce that sparse tensor Galerkin discretizations of this equation converge in accuracy vs. complexity which equals, up to logarithmic terms, that of the Galerkin discretization of a single instance of the mean field problem. We illustrate the abstract theory for nonstationary diffusion problems in random domains.

The effect of the negative coupling parameter on the spectrum of a trapped Bose gas

The interest in attractive Bose-Einstein Condensates arises due to the chemical instabilities generate when the number of trapped atoms is above a critical number. In this case, recombination process promotes the collapse of the cloud. This behavior is normally geometry dependent. Within the context of the mean field approximation, the system is described by the Gross-Pitaevskii equation. We have considered the attractive Bose-Einstein condensate, confined in a nonspherical trap, investigating numerically and analytically the solutions, using controlled perturbation and self-similar approximation methods. This approximation is valid in all interval of the negative coupling parameter allowing interpolation between weak-coupling and strong-coupling limits. When using the self-similar approximation methods, accurate analytical formulas were derived. These obtained expressions are discussed for several different traps and may contribute to the understanding of experimental observations.

Eficiência de estimadores, geradores e algoritmos na simulação de dados diários de precipitação pluviométrica utilizando a distribuição gama

Pós-graduação em Agronomia (Energia na Agricultura) - FCA

Método do hamiltoniano termodinamicamente equivalente para sistemas de muitos corpos

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

Modelización de costas rocosas acantiladas

El retroceso de las costas acantiladas es un fenómeno muy extendido sobre los litorales rocosos expuestos a la incidencia combinada de los procesos marinos y meteorológicos que se dan en la franja costera. Este fenómeno se revela violentamente como movimientos gravitacionales del terreno esporádicos, pudiendo causar pérdidas materiales y/o humanas. Aunque el conocimiento de estos riesgos de erosión resulta de vital importancia para la correcta gestión de la costa, el desarrollo de modelos predictivos se encuentra limitado desde el punto de vista geomorfológico debido a la complejidad e interacción de los procesos de desarrollo espacio-temporal que tienen lugar en la zona costera. Los modelos de predicción publicados son escasos y con importantes inconvenientes: a) extrapolación, extienden la información de registros históricos; b) empíricos, sobre registros históricos estudian la respuesta al cambio de un parámetro; c) estocásticos, determinan la cadencia y magnitud de los eventos futuros extrapolando las distribuciones de probabilidad extraídas de catálogos históricos; d) proceso-respuesta, de estabilidad y propagación del error inexplorada; e) en Ecuaciones en Derivadas Parciales, computacionalmente costosos y poco exactos. La primera parte de esta tesis detalla las principales características de los modelos más recientes de cada tipo y, para los más habitualmente utilizados, se indican sus rangos de aplicación, ventajas e inconvenientes. Finalmente como síntesis de los procesos más relevantes que contemplan los modelos revisados, se presenta un diagrama conceptual de la recesión costera, donde se recogen los procesos más influyentes que deben ser tenidos en cuenta, a la hora de utilizar o crear un modelo de recesión costera con el objetivo de evaluar la peligrosidad (tiempo/frecuencia) del fenómeno a medio-corto plazo. En esta tesis se desarrolla un modelo de proceso-respuesta de retroceso de acantilados costeros que incorpora el comportamiento geomecánico de materiales cuya resistencia a compresión no supere los 5 MPa. El modelo simula la evolución espaciotemporal de un perfil-2D del acantilado que puede estar formado por materiales heterogéneos. Para ello, se acoplan la dinámica marina: nivel medio del mar, cambios en el nivel medio del lago, mareas y oleaje; con la evolución del terreno: erosión, desprendimiento rocoso y formación de talud de derrubios. El modelo en sus diferentes variantes es capaz de incluir el análisis de la estabilidad geomecánica de los materiales, el efecto de los derrubios presentes al pie del acantilado, el efecto del agua subterránea, la playa, el run-up, cambios en el nivel medio del mar o cambios (estacionales o interanuales) en el nivel medio de la masa de agua (lagos). Se ha estudiado el error de discretización del modelo y su propagación en el tiempo a partir de las soluciones exactas para los dos primeros periodos de marea para diferentes aproximaciones numéricas tanto en tiempo como en espacio. Los resultados obtenidos han permitido justificar las elecciones que minimizan el error y los métodos de aproximación más adecuados para su posterior uso en la modelización. El modelo ha sido validado frente a datos reales en la costa de Holderness, Yorkshire, Reino Unido; y en la costa norte del lago Erie, Ontario, Canadá. Los resultados obtenidos presentan un importante avance en los modelos de recesión costera, especialmente en su relación con las condiciones geomecánicas del medio, la influencia del agua subterránea, la verticalización de los perfiles rocosos y su respuesta ante condiciones variables producidas por el cambio climático (por ejemplo, nivel medio del mar, cambios en los niveles de lago, etc.). The recession of coastal cliffs is a widespread phenomenon on the rocky shores that are exposed to the combined incidence of marine and meteorological processes that occur in the shoreline. This phenomenon is revealed violently and occasionally, as gravitational movements of the ground and can cause material or human losses. Although knowledge of the risks of erosion is vital for the proper management of the coast, the development of cliff erosion predictive models is limited by the complex interactions between environmental processes and material properties over a range of temporal and spatial scales. Published prediction models are scarce and present important drawbacks: extrapolation, that extend historical records to the future; empirical, that based on historical records studies the system response against the change in one parameter; stochastic, that represent of cliff behaviour based on assumptions regarding the magnitude and frequency of events in a probabilistic framework based on historical records; process-response, stability and error propagation unexplored; PDE´s, highly computationally expensive and not very accurate. The first part of this thesis describes the main features of the latest models of each type and, for the most commonly used, their ranges of application, advantages and disadvantages are given. Finally as a synthesis of the most relevant processes that include the revised models, a conceptual diagram of coastal recession is presented. This conceptual model includes the most influential processes that must be taken into account when using or creating a model of coastal recession to evaluate the dangerousness (time/frequency) of the phenomenon to medium-short term. A new process-response coastal recession model developed in this thesis has been designed to incorporate the behavioural and mechanical characteristics of coastal cliffs which are composed of with materials whose compressive strength is less than 5 MPa. The model simulates the spatial and temporal evolution of a cliff-2D profile that can consist of heterogeneous materials. To do so, marine dynamics: mean sea level, waves, tides, lake seasonal changes; is coupled with the evolution of land recession: erosion, cliff face failure and associated protective colluvial wedge. The model in its different variants can include analysis of material geomechanical stability, the effect of debris present at the cliff foot, groundwater effects, beach and run-up effects, changes in the mean sea level or changes (seasonal or inter-annual) in the mean lake level. Computational implementation and study of different numerical resolution techniques, in both time and space approximations, and the produced errors are exposed and analysed for the first two tidal periods. The results obtained in the errors analysis allow us to operate the model with a configuration that minimizes the error of the approximation methods. The model is validated through profile evolution assessment at various locations of coastline retreat on the Holderness Coast, Yorkshire, UK and on the north coast of Lake Erie, Ontario, Canada. The results represent an important stepforward in linking material properties to the processes of cliff recession, in considering the effect of groundwater charge and the slope oversteeping and their response to changing conditions caused by climate change (i.e. sea level, changes in lakes levels, etc.).

Behaviour of the energy gap in a model of Josephson coupled Bose-Einstein condensates

In this work we investigate the energy gap between the ground state and the first excited state in a model of two single-mode Bose-Einstein condensates coupled via Josephson tunnelling. The ene:rgy gap is never zero when the tunnelling interaction is non-zero. The gap exhibits no local minimum below a threshold coupling which separates a delocalized phase from a self-trapping phase that occurs in the absence of the external potential. Above this threshold point one minimum occurs close to the Josephson regime, and a set of minima and maxima appear in the Fock regime. Expressions for the position of these minima and maxima are obtained. The connection between these minima and maxima and the dynamics for the expectation value of the relative number of particles is analysed in detail. We find that the dynamics of the system changes as the coupling crosses these points.

Resource allocation in sparse graphs

Resource allocation in sparsely connected networks, a representative problem of systems with real variables, is studied using the replica and Bethe approximation methods. An efficient distributed algorithm is devised on the basis of insights gained from the analysis and is examined using numerical simulations,showing excellent performance and full agreement with the theoretical results. The physical properties of the resource allocation model are discussed.

Inference and optimization of real edges on sparse graphs:A statistical physics perspective

Inference and optimization of real-value edge variables in sparse graphs are studied using the Bethe approximation and replica method of statistical physics. Equilibrium states of general energy functions involving a large set of real edge variables that interact at the network nodes are obtained in various cases. When applied to the representative problem of network resource allocation, efficient distributed algorithms are also devised. Scaling properties with respect to the network connectivity and the resource availability are found, and links to probabilistic Bayesian approximation methods are established. Different cost measures are considered and algorithmic solutions in the various cases are devised and examined numerically. Simulation results are in full agreement with the theory. © 2007 The American Physical Society.

A Perturbed Iterative Method for a General Class of Variational Inequalities

The generalized Wiener-Hopf equation and the approximation methods are used to propose a perturbed iterative method to compute the solutions of a general class of nonlinear variational inequalities.

Discrete-time positive periodic systems with state and control constraints

The aim of this paper is to provide an efficient control design technique for discrete-time positive periodic systems. In particular, stability, positivity and periodic invariance of such systems are studied. Moreover, the concept of periodic invariance with respect to a collection of boxes is introduced and investigated with connection to stability. It is shown how such concept can be used for deriving a stabilizing state-feedback control that maintains the positivity of the closed-loop system and respects states and control signals constraints. In addition, all the proposed results can be efficiently solved in terms of linear programming.

Approximation of hyperbolic tangent activation function using hybrid methods

Artificial Neural Networks are widely used in various applications in engineering, as such solutions of nonlinear problems. The implementation of this technique in reconfigurable devices is a great challenge to researchers by several factors, such as floating point precision, nonlinear activation function, performance and area used in FPGA. The contribution of this work is the approximation of a nonlinear function used in ANN, the popular hyperbolic tangent activation function. The system architecture is composed of several scenarios that provide a tradeoff of performance, precision and area used in FPGA. The results are compared in different scenarios and with current literature on error analysis, area and system performance. © 2013 IEEE.