La compréhension et la maîtrise des mécanismes qui pilotent le vieillissement des aciers en présence d’une sursaturation de lacunes est un défi dans de nombreux domaines industriels, et particulièrement dans le cas des réacteurs nucléaires. Ces aciers contiennent invariablement des solutés interstitiels en tant qu’éléments d’alliage ou impuretés, et des lacunes (V) qui sont des défauts structuraux d’équilibre. Nous avons choisi le système Fe-V –X (X = C, N ou O) comme matériau modèle d’un acier ferritique. Au sein de ce système, des amas lacunes-solutés interstitiels sont susceptibles de se former car, malgré les concentrations très faibles de leurs constituants, ces amas présentent une énergie de liaison importante. Dans cette étude, nous avons tout d’abord cherché à calculer les propriétés intrinsèques d’équilibre de ces amas traités individuellement, à la fois leur propriétés thermodynamiques (énergie libre de liaison) et cinétiques (mobilité, taux de dissociation, ainsi que leur lien avec une description continue de la diffusion). Cette caractérisation effectuée à l’échelle atomique a ensuite permis de mettre en évidence différents effets de ces amas sur un système macroscopique contenant simultanément différents types d’amas : augmentation des limites de solubilité des solutés et de la concentration totale des lacunes en solution solide, couplage de flux entre lacunes et solutés, accélération des cinétiques de précipitation des solutés et dissolution des précipités par une stabilisation de la solution solide par les lacunes. Ces résultats ont été obtenus grâce au développement et/ou à l’extension de méthodes analytiques de physique statistique qui décrivent les constituants de ces amas et leurs interactions à l’échelle atomique. Enfin, nous nous sommes également intéressés aux cavités dans le fer-α, dont l’étude nécessite une approche différente de celle des petits amas. Entre autres, nous avons étudié les effets d’un réseau discret sur la forme d’équilibre d’une cavité, et décrit différents mécanismes d’évolution de ces objets à l’échelle atomique. / Understanding and monitoring the aging of steels under vacancy supersaturation is a challenge of great practical interest for many industrial groups, and most of all for those related to nuclear energy. These steels always contain interstitial solutes, either as alloying elements or as impurities, and vacancies (V) that are equilibrium structural defects of materials. We have chosen the Fe-V -X system (X = C, N or O) as a model system for ferritic steels. Vacancy-solute clusters are likely to form in such systems because, despite the very low concentrations of their components, these cluster show very high attractive bonding. First of all, we have been working on the computation of intrinsic equilibrium properties of individual clusters, both thermodynamic (free binding energies) and kinetic (mobilities, dissociation coefficients, and their relationship with continuum diffusion) properties. Thanks to this atomic-scale characterization procedure, we have been able to highlight various effects of these clusters on a macroscopic system containing different cluster types : increase of solute solubility limits and total vacancy concentrations, flux couplings between interstitial solutes and vacancies, acceleration of solute precipitation kinetics and precipitate dissolution by solid solution stabilization due to vacancies. These results would not have been obtained without the development and/or extension of analytical methods in statistical physics which are able to describe cluster’s components and their interactions at the atomic scale. Finally, we have also been working on cavities in α-iron, the study of which requires a different approach. Our study highlights the impact of the atomic discrete lattice on the equilibrium shape of cavities, and describes various kinetic mechanisms of these objects at the atomic scale.

In this thesis, a numerical study of simulating and computing the magnetocaloric properties of magnetic materials is presented. The main objective was to deduce the optimal procedure to obtain the isothermal change in entropy of magnetic systems, by evaluating two different formulas of entropy extraction, one relying on the magnetization of the material and the other on the magnet's heat capacity. The magnetic systems were simulated using two different Monte Carlo algorithms, the Metropolis and Wang-Landau procedures. The two entropy methods proved to be comparably similar to one another. Both approaches produced reliable and consistent results, though finite size effects could occur if the simulated system became too small. Erroneous fluctuations that invalidated the results did not seem stem from discrepancies between the entropy methods but mainly from the computation of the heat capacity itself. Accurate determination of the heat capacity via an internal energy derivative generated excellent results, while a heat capacity obtained from a variance formula of the internal energy rendered the extracted entropy unusable. The results acquired from the Metropolis algorithm were consistent, accurate and dependable, while all of those produced via the Wang-Landau method exhibited intrinsic fluctuations of varying severity. The Wang-Landau method also proved to be computationally ineffective compared to the Metropolis algorithm, rendering the method not suitable for magnetic simulations of this type.

L'étalonnage de l’image tomodensitométrique X en pouvoirs d’arrêt relatif est source d'incertitudes pour la planification du traitement en protontherapie. L’imagerie proton permettrait d’obtenir directement les pouvoirs d’arrêt ou les épaisseurs équivalent-eau tout en maîtrisant les incertitudes sur la planification du traitement. Ce travail vise à caractériser et optimiser les performances du système de tomographie proton proposé dans le cadre d’une nouvelle approche faisceau à faisceau, composé d’un trajectographe et d’un range meter. La position et la largeur du faisceau obtenues avec le trajectographe ainsi que la modélisation matricielle de la réponse du range meter par simulation Monte Carlo combinée à la déconvolution de la courbe de Bragg résiduelle ont permis de reconstruire l’épaisseur équivalent-eau traversée pour chaque faisceau. L’évaluation de la qualité des images a permis de montrer que la méthode de déconvolution permettait d’obtenir des images dépourvues d’artefacts et d’estimer le parcours du proton avec une précision de l’ordre de 0,7%. Le travail présenté dans cette thèse démontre la faisabilité d’un tel système d’imagerie. / Calibration of computed tomography image in relative stopping power is a source of uncertainties for the proton therapy treatment planning. Proton imaging could directly obtain stopping powers or equivalent water thicknesses and control uncertainties in the treatment planning. In the context of a new pencil beam approach, this work aims to characterize and optimize the performances of a proton tomography system consisting of a tracker and a range meter. Beam position and width obtained with the tracker and the range meter response matrix modelling by Monte Carlo simulation combined with the unfolding method of the residual Bragg curve enable to reconstruct the water equivalent thickness for each beam. The evaluation of the reconstructed images quality shows that images are artefact free and the proton range is estimated with 0.7% of accurancy by using the unfolding method. This thesis demonstrates the feasibility of such an imaging system.

Le dioxyde d’uranium UO2 est le combustible standard dans les réacteurs nucléaires à eau pressurisée (REP). Durant le fonctionnement du réacteur les pastilles combustibles subissent des contraintes thermiques et mécaniques. Pour cette raison il est très important de bien connaître les propriétés de ce système à la fois dans les conditions de fonctionnement normales et accidentelles (300 à 2000K). Lors des réactions de fission de l’uranium, des gaz rares comme le xénon sont produits à l’intérieur du combustible. En raison de leur faible solubilité, ces gaz vont former des bulles intra- et inter- granulaires dans l’UO2. La présence de ces bulles dans le combustible a un impact sur les propriétés macroscopiques de ce dernier. A l'échelle nanométrique, les bulles intragranulaires prennent la forme d’un octaèdre facetté, essentiellement suivant les directions (111) et (100). Devant la complexité de l’étude de la stabilité de cet octaèdre, nous avons décomposé le problème afin de pouvoir l’étudier de façon plus systématique et de découpler les différents effets. Dans un premier temps, nous avons déterminé la stabilité des surfaces planes (111) et (100) de l’UO2 et les modifications de microstructure engendrées par leur relaxation. Dans un deuxième temps, nous avons caractérisé les isothermes d’adsorption du xénon sur ces surfaces relaxées, en les comparant à ceux de l’incorporation dans une boîte vide pour identifier les effets de surface. Une attention particulière a été portée sur la microstructure du xénon dans ces systèmes. Finalement, nous avons effectué une analyse des propriétés mécaniques (profils de pression et de contrainte au voisinage des surfaces). / Uranium dioxide UO2 is the standard fuel in nuclear pressurized water reactors (PWR). During the operation of the reactor the fuel pellets undergo thermal and mechanical stresses. For this reason it is very important to understand these thermomechanical properties of this system both in normal operation conditions and accidental situations (300 to 2000K). During fission reactions of uranium, rare gases such as xenon are produced within the fuel. Due to their low solubility, these gases will either be released or form intra- and inter-granular bubbles inside the UO2. The presence of these bubbles in the fuel has an impact on the thermomechanical properties of the latter. We focus in this thesis on the study of intragranularbubbles and their impact on the thermomechanical properties of UO2 , through modeling at the atomic scale. At this scale, intragranular bubbles take the shape of an octahedron, presenting mainly (111) and (100) facets. Given the complexity of the study of the stability of this octahedron, we have simplified the problem in order to study it in a more systematic way and to decouple the various effects. First, the stability of (100) and (111) extended surfaces of UO2 and microscructural modifications generated by their relaxation were studied. In a second step, we dermined adsorption isotherms of xenon on these relaxed surfaces, and compared them to the incorporation ones inside an empty box in order to isolate surface effects. A specific attention has been given to the microstructure of xenon in these systems. Finally, an analysis of the mechanical properties (pressure and stress profiles near by the surface).

Dans le domaine du stockage de l'information, la miniaturisation de l'unité magnétique portant l'information est un enjeu capital. Ainsi, la découverte de molécules possédant des propriétés de relaxation lente de leur aimantation, comparables à celles des aimants classiques, constitue une avancée majeure suscitant l'espoir de pouvoir un jour stocker l'information à l'échelle moléculaire.Cette thèse a pour but d'étudier les propriétés magnétiques des chaînes aimants. Ces chaînes sont constituées d'unités magnétiques liées par des interactions magnétiques au sein d'un réseau unidimensionnel. Au delà de leurs potentielles applications, les chaînes aimants sont parfaitement adaptées à l'étude fondamentale des chaînes de spins. Le premier chapitre de ce manuscrit constitue un rappel des propriétés statiques et dynamiques des chaînes aimants connues à ce jour. Le deuxième chapitre décrit les propriétés statiques des parois séparant les différents domaines d'aimantation dans des chaînes de spins de topologies magnétiques variées. Le troisième chapitre de ce manuscrit décrit les propriétés dynamiques des chaînes de spins d'Ising. Bien que seul le modèle de Glauber soit utilisé dans la littérature associée aux chaînes aimants, il existe une infinité de modèles dynamiques d'Ising.Grâce à l'étude détaillée de trois modèles, il est montré dans ce chapitre que l'application d'un champ magnétique permet de révéler différentes dynamiques de relaxation de l'aimantation pour chacun des modèles considérés. Ces résultats permettent enfin de proposer deux protocoles expérimentaux à même de déterminer le modèle dynamique le plus adapté à l'étude des chaînes aimants. / The size reduction of magnetic units able to store information is an important issue for the design of high-density data storage devices. The discovery of molecules that show slow relaxation of their magnetization, similar to classical magnets, is a great breakthrough in terms of molecular scale information storage. The work presented in this thesis is devoted to the study of the magnetic properties of Single Chain Magnets. Single Chain Magnets can be viewed as a one-dimensional assembly of anisotropic magnetic units linked by magnetic interactions. Beyond their potential applications, Single Chain Magnets are interesting prototypes for the fundamental study of spin chains. The first chapter of this manuscript summarizes some known static and dynamic properties of Single Chain Magnets. Chapter II is devoted to the static properties of domain walls, which link the magnetic domains in spin chains, considering various magnetic topologies. Chapter III is dedicated to the dynamic properties of Ising spin chains. In the Single Chain Magnet literature, the Glauber model is used to describe the dynamic properties of such spin chains. However, there exists an infinite number of dynamic Ising models. In this chapter, three dynamic models are studied in detail. We show that the presence of a magnetic field allows us to discern different magnetization relaxation behaviors associated with each dynamic model. These results allow us to establish two experimental protocols in order to determine the most suitable dynamic model to describe the properties of Single Chain Magnets.

<p>A Monte Carlo simulation of the Neutron Wall detector system has been performed using Geant4, in order to define optimum conditions for the detection and identification of multiple neutrons. Emphasis was put on studying the scattering of neutrons between different detectors, which is the main source of the apparent increase of the number of detected neutrons. The simulation has been compared with experimental data. The quality of neutron gated γ-ray spectra was improved for both two- and three-neutron evaporation channels. The influence of small amounts of γ rays mis-interpreted as neutrons was investigated. It was found that such γ rays dramatically reduce the quality of neutron gated γ-ray spectra.</p><p>The interaction properties of fast neutrons in a closed-end coaxial and a planar high-purity germanium detector (HPGe) were studied. Digitised waveforms of HPGe preamplifier signals were recorded for time-of-flight separated neutrons and γ rays, emitted by a ²⁵²Cf source. The experimental waveforms from the detectors were compared to simulated pulse shapes. In the analysis, special emphasis was given to the detection of elastically scattered neutrons, which may be an important effect to take into account in future spectrometers based on γ-ray tracking. No differences between neutron and γ-ray induced pulse shapes were found in this work.</p><p>A Monte Carlo simulation of the interactions of fast neutrons in the future 4π γ-ray spectrometer AGATA was also performed, in order to study the influence of neutrons on γ-ray tracking. It was shown that although there is a large probability of detecting neutrons in AGATA, the neutrons decrease the photo-peak efficiency of AGATA by only about 1% for each neutron emitted in coincidence with γ rays. The peak-to-background ratios in γ-ray spectra are, however, reduced to a much larger extent. The possibility of using AGATA as a neutron detector system was also investigated.</p>

A Monte Carlo simulation of the Neutron Wall detector system has been performed using Geant4, in order to define optimum conditions for the detection and identification of multiple neutrons. Emphasis was put on studying the scattering of neutrons between different detectors, which is the main source of the apparent increase of the number of detected neutrons. The simulation has been compared with experimental data. The quality of neutron gated γ-ray spectra was improved for both two- and three-neutron evaporation channels. The influence of small amounts of γ rays mis-interpreted as neutrons was investigated. It was found that such γ rays dramatically reduce the quality of neutron gated γ-ray spectra. The interaction properties of fast neutrons in a closed-end coaxial and a planar high-purity germanium detector (HPGe) were studied. Digitised waveforms of HPGe preamplifier signals were recorded for time-of-flight separated neutrons and γ rays, emitted by a 252Cf source. The experimental waveforms from the detectors were compared to simulated pulse shapes. In the analysis, special emphasis was given to the detection of elastically scattered neutrons, which may be an important effect to take into account in future spectrometers based on γ-ray tracking. No differences between neutron and γ-ray induced pulse shapes were found in this work. A Monte Carlo simulation of the interactions of fast neutrons in the future 4π γ-ray spectrometer AGATA was also performed, in order to study the influence of neutrons on γ-ray tracking. It was shown that although there is a large probability of detecting neutrons in AGATA, the neutrons decrease the photo-peak efficiency of AGATA by only about 1% for each neutron emitted in coincidence with γ rays. The peak-to-background ratios in γ-ray spectra are, however, reduced to a much larger extent. The possibility of using AGATA as a neutron detector system was also investigated.

The main objective pursued in this thesis targets the development and systematization of a methodology that allows addressing management problems in the dynamic operation of Urban Wastewater Systems. The proposed methodology will suggest operational strategies that can improve the overall performance of the system under certain problematic situations through a model-based approach. The proposed methodology has three main steps: The first step includes the characterization and modeling of the case-study, the definition of scenarios, the evaluation criteria and the operational settings that can be manipulated to improve the system’s performance. In the second step, Monte Carlo simulations are launched to evaluate how the system performs for a wide range of operational settings combinations, and a global sensitivity analysis is conducted to rank the most influential operational settings. Finally, the third step consists on a screening methodology applying a multi-criteria analysis to select the best combinations of operational settings. / El principal objectiu d’aquesta tesi és desenvolupar una metodologia que permeti abordar els problemes de gestió del cicle industrial de l’aigua. La metodologia proposada suggereix estratègies de gestió que poden millorar el rendiment general del sistema en determinades situacions problemàtiques. La metodologia proposada es basa en un model matemàtic de simulació d’aquestes infraestructures i consta de tres passos. El primer pas inclou la caracterització i modelització del cas d’estudi, la definició d’escenaris, criteris d’avaluació i paràmetres d’operació del sistema. En el segon pas, es llancen simulacions Monte Carlo (MC) amb l’objectiu d’avaluar com es comporta el sistema segons diferents estratègies d’operació. Per tal d’identificar els paràmetres d’operació més influents es du a terme una anàlisi global de sensibilitat. Finalment, el tercer pas consisteix en una metodologia d’avaluació basada en solucions Pareto i un anàlisi multicriteri per tal de seleccionar les millors estratègies d’operació.

The dynamics around managing urban infrastructure are changing dramatically. Today’s infrastructure management challenges – in the wake of shrinking coffers and stricter stakeholders’ requirements – include finding better condition assessment tools and prediction models, and effective and intelligent use of hard-earn data to ensure the sustainability of urban infrastructure systems. Wastewater collection networks – an important and critical component of urban infrastructure – have been neglected, and as a result, municipalities in North America and other parts of the world have accrued significant liabilities and infrastructure deficits. To reduce cost of ownership, to cope with heighten accountability, and to provide reliable and sustainable service, these systems need to be managed in an effective and intelligent manner. The overall objective of this research is to present a new strategic management framework and related tools to support multi-perspective maintenance, rehabilitation and replacement (M, R&R) planning for wastewater collection networks. The principal objectives of this research include: (1) Developing a comprehensive wastewater collection network asset database consisting of high quality condition assessment data to support the work presented in this thesis, as well as, the future research in this area. (2) Proposing a framework and related system to aggregate heterogeneous data from municipal wastewater collection networks to develop better understanding of their historical and future performance. (3) Developing statistical models to understand the deterioration of wastewater pipelines. (4) To investigate how strategic management principles and theories can be applied to effectively manage wastewater collection networks, and propose a new management framework and related system. (5) Demonstrating the application of strategic management framework and economic principles along with the proposed deterioration model to develop long-term financial sustainability plans for wastewater collection networks. A relational database application, WatBAMS (Waterloo Buried Asset Management System), consisting of high quality data from the City of Niagara Falls wastewater collection system is developed. The wastewater pipelines’ inspections were completed using a relatively new Side Scanner and Evaluation Technology camera that has advantages over the traditional Closed Circuit Television cameras. Appropriate quality assurance and quality control procedures were developed and adopted to capture, store and analyze the condition assessment data. To aggregate heterogeneous data from municipal wastewater collection systems, a data integration framework based on data warehousing approach is proposed. A prototype application, BAMS (Buried Asset Management System), based on XML technologies and specifications shows implementation of the proposed framework. Using wastewater pipelines condition assessment data from the City of Niagara Falls wastewater collection network, the limitations of ordinary and binary logistic regression methodologies for deterioration modeling of wastewater pipelines are demonstrated. Two new empirical models based on ordinal regression modeling technique are proposed. A new multi-perspective – that is, operational/technical, social/political, regulatory, and finance – strategic management framework based on modified balanced-scorecard model is developed. The proposed framework is based on the findings of the first Canadian National Asset Management workshop held in Hamilton, Ontario in 2007. The application of balanced-scorecard model along with additional management tools, such as strategy maps, dashboard reports and business intelligence applications, is presented using data from the City of Niagara Falls. Using economic principles and example management scenarios, application of Monte Carlo simulation technique along with the proposed deterioration model is presented to forecast financial requirements for long-term M, R&R plans for wastewater collection networks. A myriad of asset management systems and frameworks were found for transportation infrastructure. However, to date few efforts have been concentrated on understanding the performance behaviour of wastewater collection systems, and developing effective and intelligent M, R&R strategies. Incomplete inventories, and scarcity and poor quality of existing datasets on wastewater collection systems were found to be critical and limiting issues in conducting research in this field. It was found that the existing deterioration models either violated model assumptions or assumptions could not be verified due to limited and questionable quality data. The degradation of Reinforced Concrete pipes was found to be affected by age, whereas, for Vitrified Clay pipes, the degradation was not age dependent. The results of financial simulation model show that the City of Niagara Falls can save millions of dollars, in the long-term, by following a pro-active M, R&R strategy. The work presented in this thesis provides an insight into how an effective and intelligent management system can be developed for wastewater collection networks. The proposed framework and related system will lead to the sustainability of wastewater collection networks and assist municipal public works departments to proactively manage their wastewater collection networks.

Buildup dose of Mega Voltage (MV) photon beams can be a limiting factor in intensitymodulated radiation therapy (IMRT) treatments. Excessive doses can cause patient discomfort and treatment interruptions, while underdosing may lead to local failure. Many factors which contribute to buildup dose, including the photon beam energy spectrum, scattered or contaminant radiation and their angular distribution, are not modeled well in commercial treatment planning systems. The accurate Monte Carlo method was employed in the studies to estimate the doses. Buildup dose of 6MV photon beams was investigated for three fundamentally different IMRT modalities: between Helical TomoTherapy and traditional opposed tangential beams, solid IMRT and multileaf collimator (MLC)-based IMRT techniques. Solid IMRT, as an alternative to MLC, achieves prescription dose distribution objectives, according to our study. Measurements and Monte Carlo calculations of buildup dose in chest wall treatment were compared between TomoTherapy IMRT and traditional tangential-beam technique. The effect of bolus in helical delivery was also investigated in this study. In addition, measurements and Monte Carlo calculations of buildup dose in solid IMRT and MLC based IMRT treatment modalities were compared. A brass step compensator was designed and built for the solid IMRT. Matching MLC step sequences were used for the MLC IMRT. This dissertation also presents the commissioning of a Monte Carlo code system, BEAMnrc, for a Varian Trilogy linear accelerator (LINAC) and the application in buildup dose calculation. Scattered dose components, MLC component dose and mean spectral energy for the IMRT treatment techniques were analyzed. The agreement between measured 6MV and calculated depth dose and beam profiles was (± 1% or ±1 mm) for 10x10 and 40x40 cm2 fields. The optimum electron beam energy and its radial distribution incident on tungsten target were found to be 6 MeV and 1 mm respectively. The helical delivery study concluded that buildup dose is higher with TomoTherapy compared to the opposed tangential technique in chest wall treatment. The solid and MLC IMRT comparison concluded that buildup dose was up to 7% lower for solid IMRT compared to MLC IMRT due to beam hardening of brass.