Conversor de energia das ondas em energia elétrica com dispositivo de coluna de água oscilante: simulação numérica e estudo geométrico

Os oceanos representam um dos maiores recursos naturais, possuindo expressivo potencial energético, podendo suprir parte da demanda energética mundial. Nas últimas décadas, alguns dispositivos destinados à conversão da energia das ondas dos oceanos em energia elétrica têm sido estudados. No presente trabalho, o princípio de funcionamento do conversor do tipo Coluna de Água Oscilante, do inglês Oscillating Water Colum, (OWC) foi analisado numericamente. As ondas incidentes na câmara hidro-pneumática da OWC, causam um movimento alternado da coluna de água no interior da câmara, o qual produz um fluxo alternado de ar que passa pela chaminé. O ar passa e aciona uma turbina a qual transmite energia para um gerador elétrico. O objetivo do presente estudo foi investigar a influência de diferentes formas geométricas da câmara sobre o fluxo resultante de ar que passa pela turbina, que influencia no desempenho do dispositivo. Para isso, geometrias diferentes para o conversor foram analisadas empregando modelos computacionais 2D e 3D. Um modelo computacional desenvolvido nos softwares GAMBIT e FLUENT foi utilizado, em que o conversor OWC foi acoplado a um tanque de ondas. O método Volume of Fluid (VOF) e a teoria de 2ª ordem Stokes foram utilizados para gerar ondas regulares, permitindo uma interação mais realista entre o conversor, água, ar e OWC. O Método dos Volumes Finitos (MVF) foi utilizado para a discretização das equações governantes. Neste trabalho o Contructal Design (baseado na Teoria Constructal) foi aplicado pela primeira vez em estudos numéricos tridimensionais de OWC para fim de encontrar uma geometria que mais favorece o desempenho do dispositivo. A função objetivo foi a maximização da vazão mássica de ar que passa através da chaminé do dispositivo OWC, analisado através do método mínimos quadrados, do inglês Root Mean Square (RMS). Os resultados indicaram que a forma geométrica da câmara influencia na transformação da energia das ondas em energia elétrica. As geometrias das câmaras analisadas que apresentaram maior área da face de incidência das ondas (sendo altura constante), apresentaram também maior desempenho do conversor OWC. A melhor geometria, entre os casos desse estudo, ofereceu um ganho no desempenho do dispositivo em torno de 30% maior.

An Adaptive and Hybrid Approach to Revisiting the Visibility Pipeline

We revisit the visibility problem, which is traditionally known in Computer Graphics and Vision fields as the process of computing a (potentially) visible set of primitives in the computational model of a scene. We propose a hybrid solution that uses a dry structure (in the sense of data reduction), a triangulation of the type , to accelerate the task of searching for visible primitives. We came up with a solution that is useful for real-time, on-line, interactive applications as 3D visualization. In such applications the main goal is to load the minimum amount of primitives from the scene during the rendering stage, as possible. For this purpose, our algorithm executes the culling by using a hybrid paradigm based on viewing-frustum, back-face culling and occlusion models. Results have shown substantial improvement over these traditional approaches if applied separately. This novel approach can be used in devices with no dedicated processors or with low processing power, as cell phones or embedded displays, or to visualize data through the Internet, as in virtual museums applications.

Examination of myocardial electrophysiology using novel panoramic optical mapping techniques

Optical mapping of voltage signals has revolutionised the field and study of cardiac electrophysiology by providing the means to visualise changes in electrical activity at a high temporal and spatial resolution from the cellular to the whole heart level under both normal and disease conditions. The aim of this thesis was to develop a novel method of panoramic optical mapping using a single camera and to study myocardial electrophysiology in isolated Langendorff-perfused rabbit hearts. First, proper procedures for selection, filtering and analysis of the optical data recorded from the panoramic optical mapping system were established. This work was followed by extensive characterisation of the electrical activity across the epicardial surface of the preparation investigating time and heart dependent effects. In an initial study, features of epicardial electrophysiology were examined as the temperature of the heart was reduced below physiological values. This manoeuvre was chosen to mimic the temperatures experienced during various levels of hypothermia in vivo, a condition known to promote arrhythmias. The facility for panoramic optical mapping allowed the extent of changes in conduction timing and pattern of ventricular activation and repolarisation to be assessed. In the main experimental section, changes in epicardial electrical activity were assessed under various pacing conditions in both normal hearts and in a rabbit model of chronic MI. In these experiments, there was significant changes in the pattern of electrical activation corresponding with the changes in pacing regime. These experiments demonstrated a negative correlation between activation time and APD, which was not maintained during ventricular pacing. This suggests that activation pattern is not the sole determinant of action potential duration in intact hearts. Lastly, a realistic 3D computational model of the rabbit left ventricle was developed to simulate the passive and active mechanical properties of the heart. The aim of this model was to infer further information from the experimental optical mapping studies. In future, it would be feasible to gain insight into the electrical and mechanical performance of the heart by simulating experimental pacing conditions in the model.

Mécanismes psychophysiques et neuronaux de la compensation dynamique de multiples champs de force : facilitation et anticipation liée à des indices de couleur

Dans cette thèse, nous abordons le contrôle moteur du mouvement du coude à travers deux approches expérimentales : une première étude psychophysique a été effectuée chez les sujets humains, et une seconde implique des enregistrements neurophysiologiques chez le singe. Nous avons recensé plusieurs aspects non résolus jusqu’à présent dans l’apprentissage moteur, particulièrement concernant l’interférence survenant lors de l’adaptation à deux ou plusieurs champs de force anti-corrélés. Nous avons conçu un paradigme où des stimuli de couleur aident les sujets à prédire la nature du champ de force externe actuel avant qu’ils ne l’expérimentent physiquement durant des mouvements d’atteinte. Ces connaissances contextuelles faciliteraient l’adaptation à des champs de forces en diminuant l’interférence. Selon le modèle computationnel de l’apprentissage moteur MOSAIC (MOdular Selection And Identification model for Control), les stimuli de couleur aident les sujets à former « un modèle interne » de chaque champ de forces, à s’en rappeler et à faire la transition entre deux champs de force différents, sans interférence. Dans l’expérience psychophysique, quatre groupes de sujets humains ont exécuté des mouvements de flexion/extension du coude contre deux champs de forces. Chaque force visqueuse était associée à une couleur de l’écran de l’ordinateur et les deux forces étaient anti-corrélées : une force résistante (Vr) a été associée à la couleur rouge de l’écran et l’autre, assistante (Va), à la couleur verte de l’écran. Les deux premiers groupes de sujets étaient des groupes témoins : la couleur de l’écran changeait à chaque bloc de 4 essais, tandis que le champ de force ne changeait pas. Les sujets du groupe témoin Va ne rencontraient que la force assistante Va et les sujets du groupe témoin Vr performaient leurs mouvements uniquement contre une force résistante Vr. Ainsi, dans ces deux groupes témoins, les stimuli de couleur n’étaient pas pertinents pour adapter le mouvement et les sujets ne s’adaptaient qu’à une seule force (Va ou Vr). Dans les deux groupes expérimentaux, cependant, les sujets expérimentaient deux champs de forces différents dans les différents blocs d’essais (4 par bloc), associés à ces couleurs. Dans le premier groupe expérimental (groupe « indice certain », IC), la relation entre le champ de force et le stimulus (couleur de l’écran) était constante. La couleur rouge signalait toujours la force Vr tandis que la force Va était signalée par la couleur verte. L’adaptation aux deux forces anti-corrélées pour le groupe IC s’est avérée significative au cours des 10 jours d’entraînement et leurs mouvements étaient presque aussi bien ajustés que ceux des deux groupes témoins qui n’avaient expérimenté qu’une seule des deux forces. De plus, les sujets du groupe IC ont rapidement démontré des changements adaptatifs prédictifs dans leurs sorties motrices à chaque changement de couleur de l’écran, et ceci même durant leur première journée d’entraînement. Ceci démontre qu’ils pouvaient utiliser les stimuli de couleur afin de se rappeler de la commande motrice adéquate. Dans le deuxième groupe expérimental, la couleur de l’écran changeait régulièrement de vert à rouge à chaque transition de blocs d’essais, mais le changement des champs de forces était randomisé par rapport aux changements de couleur (groupe « indice-incertain », II). Ces sujets ont pris plus de temps à s’adapter aux champs de forces que les 3 autres groupes et ne pouvaient pas utiliser les stimuli de couleurs, qui n’étaient pas fiables puisque non systématiquement reliés aux champs de forces, pour faire des changements prédictifs dans leurs sorties motrices. Toutefois, tous les sujets de ce groupe ont développé une stratégie ingénieuse leur permettant d’émettre une réponse motrice « par défaut » afin de palper ou de sentir le type de la force qu’ils allaient rencontrer dans le premier essai de chaque bloc, à chaque changement de couleur. En effet, ils utilisaient la rétroaction proprioceptive liée à la nature du champ de force afin de prédire la sortie motrice appropriée pour les essais qui suivent, jusqu’au prochain changement de couleur d’écran qui signifiait la possibilité de changement de force. Cette stratégie était efficace puisque la force demeurait la même dans chaque bloc, pendant lequel la couleur de l’écran restait inchangée. Cette étude a démontré que les sujets du groupe II étaient capables d’utiliser les stimuli de couleur pour extraire des informations implicites et explicites nécessaires à la réalisation des mouvements, et qu’ils pouvaient utiliser ces informations pour diminuer l’interférence lors de l’adaptation aux forces anti-corrélées. Les résultats de cette première étude nous ont encouragés à étudier les mécanismes permettant aux sujets de se rappeler d’habiletés motrices multiples jumelées à des stimuli contextuels de couleur. Dans le cadre de notre deuxième étude, nos expériences ont été effectuées au niveau neuronal chez le singe. Notre but était alors d’élucider à quel point les neurones du cortex moteur primaire (M1) peuvent contribuer à la compensation d’un large éventail de différentes forces externes durant un mouvement de flexion/extension du coude. Par cette étude, nous avons testé l’hypothèse liée au modèle MOSAIC, selon laquelle il existe plusieurs modules contrôleurs dans le cervelet qui peuvent prédire chaque contexte et produire un signal de sortie motrice approprié pour un nombre restreint de conditions. Selon ce modèle, les neurones de M1 recevraient des entrées de la part de plusieurs contrôleurs cérébelleux spécialisés et montreraient ensuite une modulation appropriée de la réponse pour une large variété de conditions. Nous avons entraîné deux singes à adapter leurs mouvements de flexion/extension du coude dans le cadre de 5 champs de force différents : un champ nul ne présentant aucune perturbation, deux forces visqueuses anti-corrélées (assistante et résistante) qui dépendaient de la vitesse du mouvement et qui ressemblaient à celles utilisées dans notre étude psychophysique chez l’homme, une force élastique résistante qui dépendait de la position de l’articulation du coude et, finalement, un champ viscoélastique comportant une sommation linéaire de la force élastique et de la force visqueuse. Chaque champ de force était couplé à une couleur d’écran de l’ordinateur, donc nous avions un total de 5 couleurs différentes associées chacune à un champ de force (relation fixe). Les singes étaient bien adaptés aux 5 conditions de champs de forces et utilisaient les stimuli contextuels de couleur pour se rappeler de la sortie motrice appropriée au contexte de forces associé à chaque couleur, prédisant ainsi leur sortie motrice avant de sentir les effets du champ de force. Les enregistrements d’EMG ont permis d’éliminer la possibilité de co-contractions sous-tendant ces adaptations, étant donné que le patron des EMG était approprié pour compenser chaque condition de champ de force. En parallèle, les neurones de M1 ont montré des changements systématiques dans leurs activités, sur le plan unitaire et populationnel, dans chaque condition de champ de force, signalant les changements requis dans la direction, l’amplitude et le décours temporel de la sortie de force musculaire nécessaire pour compenser les 5 conditions de champs de force. Les changements dans le patron de réponse pour chaque champ de force étaient assez cohérents entre les divers neurones de M1, ce qui suggère que la plupart des neurones de M1 contribuent à la compensation de toutes les conditions de champs de force, conformément aux prédictions du modèle MOSAIC. Aussi, cette modulation de l’activité neuronale ne supporte pas l’hypothèse d’une organisation fortement modulaire de M1.

Mapeamento acústico como ferramenta para predição de ruído urbano na área de influência do estádio Arena das Dunas, Natal/ RN

The Noise Pollution causes degradation in the quality of the environment and presents itself as one of the most common environmental problems in the big cities. An Urban environment present scenario and their complex acoustic study need to consider the contribution of various noise sources. Accordingly to computational models through mapping and prediction of acoustic scene become important, because they enable the realization of calculations, analyzes and reports, allowing the interpretation of satisfactory results. The study neighborhood is the neighborhood of Lagoa Nova, a central area of the city of Natal, which will undergo major changes in urban space due to urban mobility projects planned for the area around the stadium and the consequent changes of urban form and traffic. Thus, this study aims to evaluate the noise impact caused by road and morphological changes around the stadium Arena das Dunas in the neighborhood of Lagoa Nova, through on-site measurements and mapping using the computational model SoundPLAN year 2012 and the scenario evolution acoustic for the year 2017. For this analysis was the construction of the first acoustic mapping based on current diagnostic acoustic neighborhood, physical mapping, classified vehicle count and measurement of sound pressure level, and to build the prediction of noise were observed for the area study the modifications provided for traffic, urban form and mobility work. In this study, it is concluded that the sound pressure levels of the year in 2012 and 2017 extrapolate current legislation. For the prediction of noise were numerous changes in the acoustic scene, in which the works of urban mobility provided will improve traffic flow, thus reduce the sound pressure level where interventions are expected

Learning data-driven models of non-verbal behaviors for building rapport using an intelligent virtual agent

There is a growing societal need to address the increasing prevalence of behavioral health issues, such as obesity, alcohol or drug use, and general lack of treatment adherence for a variety of health problems. The statistics, worldwide and in the USA, are daunting. Excessive alcohol use is the third leading preventable cause of death in the United States (with 79,000 deaths annually), and is responsible for a wide range of health and social problems. On the positive side though, these behavioral health issues (and associated possible diseases) can often be prevented with relatively simple lifestyle changes, such as losing weight with a diet and/or physical exercise, or learning how to reduce alcohol consumption. Medicine has therefore started to move toward finding ways of preventively promoting wellness, rather than solely treating already established illness.^ Evidence-based patient-centered Brief Motivational Interviewing (BMI) interventions have been found particularly effective in helping people find intrinsic motivation to change problem behaviors after short counseling sessions, and to maintain healthy lifestyles over the long-term. Lack of locally available personnel well-trained in BMI, however, often limits access to successful interventions for people in need. To fill this accessibility gap, Computer-Based Interventions (CBIs) have started to emerge. Success of the CBIs, however, critically relies on insuring engagement and retention of CBI users so that they remain motivated to use these systems and come back to use them over the long term as necessary.^ Because of their text-only interfaces, current CBIs can therefore only express limited empathy and rapport, which are the most important factors of health interventions. Fortunately, in the last decade, computer science research has progressed in the design of simulated human characters with anthropomorphic communicative abilities. Virtual characters interact using humans’ innate communication modalities, such as facial expressions, body language, speech, and natural language understanding. By advancing research in Artificial Intelligence (AI), we can improve the ability of artificial agents to help us solve CBI problems.^ To facilitate successful communication and social interaction between artificial agents and human partners, it is essential that aspects of human social behavior, especially empathy and rapport, be considered when designing human-computer interfaces. Hence, the goal of the present dissertation is to provide a computational model of rapport to enhance an artificial agent’s social behavior, and to provide an experimental tool for the psychological theories shaping the model. Parts of this thesis were already published in [LYL+12, AYL12, AL13, ALYR13, LAYR13, YALR13, ALY14].^

Identificación de las relaciones reales y posibles entre la administración basada en modelos, la ciencia computacional de la organización y la ingeniería emergente en el contexto de la gestión organizacional

Las teorías administrativas se han basado, casi sin excepción, en los fundamentos y los modelos de la ciencia clásica (particularmente, en los modelos de la física newtoniana). Sin embargo, las organizaciones actualmente se enfrentan a un mundo globalizado, plagado de información (y no necesariamente conocimiento), hiperconectado, dinámico y cargado de incertidumbre, por lo que muchas de las teorías pueden mostrar limitaciones para las organizaciones. Y quizá no por la estructura, la lógica o el alcance de las mismas, sino por la falta de criterios que justifiquen su aplicación. En muchos casos, las organizaciones siguen utilizando la intuición, las suposiciones y las verdades a medias en la toma de decisiones. Este panorama pone de manifiesto dos hechos: de un lado, la necesidad de buscar un método que permita comprender las situaciones de cada organización para apoyar la toma de decisiones. De otro lado, la necesidad de potenciar la intuición con modelos y técnicas no tradicionales (usualmente provenientes o inspiradas por la ingeniería). Este trabajo busca anticipar los pilares de un posible método que permita apoyar la toma de decisiones por medio de la simulación de modelos computacionales, utilizando las posibles interacciones entre: la administración basada en modelos, la ciencia computacional de la organización y la ingeniería emergente.

Análisis del concepto de liderazgo y sus aplicaciones en el contexto empresarial

El presente trabajo se realizó con el objetivo de tener una visión completa de las teorías del liderazgo, teniendo de este una concepción como proceso y poder examinar las diversas formas de aplicación en las organizaciones contemporáneas. El tema es enfocado desde la perspectiva organizacional, un mundo igualmente complejo, sin desconocer su importancia en otros ámbitos como la educación, la política o la dirección del estado. Su enfoque tiene que ver con el estudio académico del cual es la culminación y se enmarca dentro de la perspectiva constitucional de la Carta Política Colombiana que reconoce la importancia capital que tienen la actividad económica y la iniciativa privada en la constitución de empresas. Las diversas visiones del liderazgo han sido aplicadas de distintas maneras en las organizaciones contemporáneas y han generado diversos resultados. Hoy, no es posible pensar en una organización que no haya definido su forma de liderazgo y en consecuencia, confluyen en el campo empresarial multitud de teorías, sin que pueda afirmarse que una sola de ellas permita el manejo adecuado y el cumplimiento de los objetivos misionales. Por esta razón se ha llegado a concebir el liderazgo como una función compleja, en un mundo donde las organizaciones mismas se caracterizan no solo por la complejidad de sus acciones y de su conformación, sino también porque esta característica pertenece también al mundo de la globalización. Las organizaciones concebidas como máquinas que en sentido metafórico logran reconstituirse sus estructuras a medida que están en interacción con otras en el mundo globalizado. Adaptarse a las cambiantes circunstancias hace de las organizaciones conglomerados en permanente dinámica y evolución. En este ámbito puede decirse que el liderazgo es también complejo y que es el liderazgo transformacional el que más se acerca al sentido de la complejidad.

On Reasonable Space and Time Cost Models for the λ-Calculus

Slot and van Emde Boas Invariance Thesis states that a time (respectively, space) cost model is reasonable for a computational model C if there are mutual simulations between Turing machines and C such that the overhead is polynomial in time (respectively, linear in space). The rationale is that under the Invariance Thesis, complexity classes such as LOGSPACE, P, PSPACE, become robust, i.e. machine independent. In this dissertation, we want to find out if it possible to define a reasonable space cost model for the lambda-calculus, the paradigmatic model for functional programming languages. We start by considering an unusual evaluation mechanism for the lambda-calculus, based on Girard's Geometry of Interaction, that was conjectured to be the key ingredient to obtain a space reasonable cost model. By a fine complexity analysis of this schema, based on new variants of non-idempotent intersection types, we disprove this conjecture. Then, we change the target of our analysis. We consider a variant over Krivine's abstract machine, a standard evaluation mechanism for the call-by-name lambda-calculus, optimized for space complexity, and implemented without any pointer. A fine analysis of the execution of (a refined version of) the encoding of Turing machines into the lambda-calculus allows us to conclude that the space consumed by this machine is indeed a reasonable space cost model. In particular, for the first time we are able to measure also sub-linear space complexities. Moreover, we transfer this result to the call-by-value case. Finally, we provide also an intersection type system that characterizes compositionally this new reasonable space measure. This is done through a minimal, yet non trivial, modification of the original de Carvalho type system.

Investigating perceptual multisensory impairments in Autism through a neural network: a possible neural implementation for the shift from cross-modal competition to facilitation

Resolution of multisensory deficits has been observed in teenagers with Autism Spectrum Disorders (ASD) for complex, social speech stimuli; this resolution extends to more basic multisensory processing, involving low-level stimuli. In particular, a delayed transition of multisensory integration (MSI) from a default state of competition to one of facilitation has been observed in ASD children. In other terms, the complete maturation of MSI is achieved later in ASD. In the present study a neuro-computational model is used to reproduce some patterns of behavior observed experimentally, modeling a bisensory reaction time task, in which auditory and visual stimuli are presented in random sequence alone (A or V) or together (AV). The model explains how the default competitive state can be implemented via mutual inhibition between primary sensory areas, and how the shift toward the classical multisensory facilitation, observed in adults, is the result of inhibitory cross-modal connections becoming excitatory during the development. Model results are consistent with a stronger cross-modal inhibition in ASD children, compared to normotypical (NT) ones, suggesting that the transition toward a cooperative interaction between sensory modalities takes longer to occur. Interestingly, the model also predicts the difference between unisensory switch trials (in which sensory modality switches) and unisensory repeat trials (in which sensory modality repeats). This is due to an inhibitory mechanism, characterized by a slow dynamics, driven by the preceding stimulus and inhibiting the processing of the incoming one, when of the opposite sensory modality. These findings link the cognitive framework delineated by the empirical results to a plausible neural implementation.

Computational methods for model reduction of large-scale sparse structured descriptor systems

Magdeburg, Univ., Fak. für Mathematik, Diss., 2015

A decision-making Fokker-Planck model in computational neuroscience

Minimal models for the explanation of decision-making in computational neuroscience are based on the analysis of the evolution for the average firing rates of two interacting neuron populations. While these models typically lead to multi-stable scenario for the basic derived dynamical systems, noise is an important feature of the model taking into account finite-size effects and robustness of the decisions. These stochastic dynamical systems can be analyzed by studying carefully their associated Fokker-Planck partial differential equation. In particular, we discuss the existence, positivity and uniqueness for the solution of the stationary equation, as well as for the time evolving problem. Moreover, we prove convergence of the solution to the the stationary state representing the probability distribution of finding the neuron families in each of the decision states characterized by their average firing rates. Finally, we propose a numerical scheme allowing for simulations performed on the Fokker-Planck equation which are in agreement with those obtained recently by a moment method applied to the stochastic differential system. Our approach leads to a more detailed analytical and numerical study of this decision-making model in computational neuroscience.

Computational fluid dynamics of the right ventricular outflow tract and of the pulmonary artery: a bench model of flow dynamics.

OBJECTIVES: The reconstruction of the right ventricular outflow tract (RVOT) with valved conduits remains a challenge. The reoperation rate at 5 years can be as high as 25% and depends on age, type of conduit, conduit diameter and principal heart malformation. The aim of this study is to provide a bench model with computer fluid dynamics to analyse the haemodynamics of the RVOT, pulmonary artery, its bifurcation, and left and right pulmonary arteries that in the future may serve as a tool for analysis and prediction of outcome following RVOT reconstruction. METHODS: Pressure, flow and diameter at the RVOT, pulmonary artery, bifurcation of the pulmonary artery, and left and right pulmonary arteries were measured in five normal pigs with a mean weight of 24.6 ± 0.89 kg. Data obtained were used for a 3D computer fluid-dynamics simulation of flow conditions, focusing on the pressure, flow and shear stress profile of the pulmonary trunk to the level of the left and right pulmonary arteries. RESULTS: Three inlet steady flow profiles were obtained at 0.2, 0.29 and 0.36 m/s that correspond to the flow rates of 1.5, 2.0 and 2.5 l/min flow at the RVOT. The flow velocity profile was constant at the RVOT down to the bifurcation and decreased at the left and right pulmonary arteries. In all three inlet velocity profiles, low sheer stress and low-velocity areas were detected along the left wall of the pulmonary artery, at the pulmonary artery bifurcation and at the ostia of both pulmonary arteries. CONCLUSIONS: This computed fluid real-time model provides us with a realistic picture of fluid dynamics in the pulmonary tract area. Deep shear stress areas correspond to a turbulent flow profile that is a predictive factor for the development of vessel wall arteriosclerosis. We believe that this bench model may be a useful tool for further evaluation of RVOT pathology following surgical reconstructions.

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.

Computational aspects of harmonic wavelet Galerkin methods and an application to a precipitation front propagation model

This article is dedicated to harmonic wavelet Galerkin methods for the solution of partial differential equations. Several variants of the method are proposed and analyzed, using the Burgers equation as a test model. The computational complexity can be reduced when the localization properties of the wavelets and restricted interactions between different scales are exploited. The resulting variants of the method have computational complexities ranging from O(N(3)) to O(N) (N being the space dimension) per time step. A pseudo-spectral wavelet scheme is also described and compared to the methods based on connection coefficients. The harmonic wavelet Galerkin scheme is applied to a nonlinear model for the propagation of precipitation fronts, with the front locations being exposed in the sizes of the localized wavelet coefficients. (C) 2011 Elsevier Ltd. All rights reserved.