Une galaxie est un système complexe au sens où, autant des phénomènes se produisant à l'échelle du milieu interstellaire, comme des explosions de supernovæ ou l'activité d'un trou noir supermassif, que des interactions entre galaxies au sein de groupes ou d'amas, comme l'effeuillage par effet de marée ou par effet de bélier, influencent et conditionnent l'évolution de la galaxie dans son ensemble. Comme les processus œuvrant dans de tels systèmes font intervenir une gamme d'échelle de temps et de distance considérable, allant de l'étoile individuelle aux amas de galaxies tout entier, leur modélisation constitue un immense défi qui ne peut être relevé ni par une approche purement analytique ni par l'entremise de techniques exclusivement numériques.Cette thèse, à l'interface entre modèles semi-analytique et analyse de simulations numériques, se concentre sur l'étude de l'effeuillage des étoiles des galaxies satellites par effet de marée et sur les rétro-actions induites par les supernovæ.Ce manuscrit présente, d'une part, un modèle d'occupation des halos permettant de contraindre la masse d'étoiles perdue par les galaxies satellites depuis leur entrée dans leur groupe ou leur amas ainsi qu'un modèle d'effeuillage impulsif prédisant la masse stellaire arrachée aux satellites. Ce dernier est confronté, par le truchement du modèle d'occupation des halos, aux observations des fonctions de masses des groupes et des amas.Il expose, d'autre part, l'étude des rétro-actions des supernovæ implémenté dans les simulations numériques du projet NIHAO, conduite en séparant en différentes composantes le gaz des simulations et en comptabilisant les échanges entre ces dernières, laquelle a permis de mettre en évidence trois processus distincts par le biais desquels les supernovæ réduisent ou suppriment la formation stellaire.Enfin, il détaille les améliorations techniques et scientifiques apportées au modèle semi-analytique GalICS. / A galaxy is a complex system since as many phenomena take place at the scale of the interstellar medium, such as supernovae explosions or the activity of supermassive black holes, as interactions between galaxies within groups or clusters, such as tidal or ram pressure stripping, affect and condition the evolution of the galaxy itself as a whole. Because the processes acting in such systems involve a considerable range of times and distances, going from individual stars to entire clusters of galaxies, they modelling constitutes an immense challenge that cannot be met neither by a purely analytical approach nor by solely numerical technics.This thesis, being at the interface between semi-analytical models and the analysis of numerical simulations, focuses on the study of star stripping in satellite galaxies by tidal effects and on the supernovae induced feedback.This manuscript presents, on one hand, an halo occupation model that allows to constrain the stellar mass lost by satellite galaxies since they entered their group or their cluster, and a model of impulsive stripping that predicts the stellar mass ripped out of satellites. The latter is compared, through the halo occupation model, to the observed mass functions of groups and clusters.It exposes, on the other hand, the study of the supernovae feedback implemented in the numerical simulations of the NIHAO project, performed separating the simulated gas into different components and counting the exchanges that take place between them. This allowed for the highlighting of three distinct processes through which supernovae reduce or suppress their star formation.

Les virus sont connus pour infecter toutes les classes d’organismes vivants sur Terre, qu’elles soient végétales ou animales. Les virions consistent en un génome d'acide nucléique protégé par une enveloppe protéique unique ou multicouche appelée capside et, dans certains cas, par une enveloppe de lipides. La capside virale est généralement composée de centaines ou de milliers de protéines formant des structures ordonnées. La moitié des virus connus présentent une symétrie icosaédrique, les autres étant hélicoïdaux, prolats ou de structure irrégulière complexe. Récemment, les particules virales ont attiré une attention croissante en raison de leur structure extrêmement régulière et de leur utilisation potentielle pour la fabrication de nanostructures ayant diverses fonctions. Par conséquent, la compréhension des mécanismes d'assemblage sous-jacents à la production de particules virales est non seulement utile au développement d'inhibiteurs à des fins thérapeutiques, mais elle devrait également ouvrir de nouvelles voies pour l'auto-assemblage de matériaux supramoléculaires complexes. À ce jour, de nombreuses études expérimentales et théoriques sur l'assemblage de virus ont été effectuées. Des recherches expérimentales ont permis d'obtenir de nombreuses informations sur l'assemblage du virus, y compris les conditions appropriées requises pour l'assemblage et les voies cinétiques. En combinant ces informations et méthodes théoriques, une première compréhension du mécanisme d'assemblage des virus a été élaborée. Cependant, les informations provenant uniquement d'expériences ne peuvent donner une image complète, en particulier à l'échelle microscopique. Par conséquent, dans cette thèse, nous avons utilisé des simulations informatiques, y compris des techniques de Monte Carlo et de la dynamique moléculaire, pour sonder l’assemblage du virus, dans l’espoir de mieux comprendre les mécanismes moléculaires en jeu. / Viruses are known for infecting all classes of living organisms on Earth, whether vegetal or animal. Virions consist of a nucleic acid genome protected by a single or multilayered protein shell called capsid, and in some cases by an envelope of lipids. The viral capsid is generally made of hundreds or thousands of proteins forming ordered structures. Half of all known viruses exhibit an icosahedral symmetry, the rest being helical, prolate or having a complex irregular structure. Recently, viral particles have attracted an increasing attention due to their extremely regular structure and their potential use for fabricating nanostructures with various functions. Therefore, understanding the assembly mechanisms underlying the production of viral particles is not only helpful to the development of inhibitors for therapeutic purpose, but it should also open new routes for the self-assembly of complex supramolecular materials. To date, numerous experimental and theoretical investigations on virus assembly have been performed. Through experimental investigations, a lot of information have been obtained on virus assembly, including the proper conditions required for the assembly and the kinetic pathways. Combining those information and theoretical methods, an initial understanding of the assembly mechanism of viruses has been worked out. However, information coming purely from experiments cannot give the whole picture, in particular at a microscopic scale. Therefore, in this thesis, we employed computer simulations, including Monte Carlo and molecular dynamics techniques, to probe the assembly of virus, with the expectation to gain new insights into the molecular mechanisms at play.

Des simulations numériques conduites sur un ferroélectrique, le Titanate de Baryum, permettent d'extraire les températures où se produisent les transitions pour chacune des composantes et elles utilisent le plus souvent des conditions limites périodiques. Cependant, il est possible de modifier la simulation de manière à rendre compte d'une particule isolée, et les conditions limites électriques de type court-circuit ou bien circuit ouvert affectent alors le résultat. Réduire la taille accorde encore davantage d'importance à de tels effets de surface par rapport aux effets de volume. Expérimentalement, la formation de nanocubes creux ou de nanotores a été observéelors de synthèses solvothermales. De possibles mécanismes de morphogénèse sont évoqués. Dans ce travail, les simulations ont ensuite été conduites sur des particules nanométriques, dont les formes avaient été obtenues expérimentalement. Pour des cubes creux, il a été constaté que la taille de l'inclusion vide modifiait la valeur du coefficient d'écrantage critique à partir duquel le comportement de la polarisation passe d'une configuration de type court-circuit à une configuration de type circuit fermé. Pour des nanotores aux basses températures, une modification du rapport entre petit et grand rayon donne lieu à des configurations possédant un moment toroïdal seul ou accompagné d'un moment hypertoroïdal voire d'oscillations de ce dernier. / Numerical simulations performed on a ferroelectric, Barium Titanate, yield all the transition temperatures under periodic boundary conditions. However, the same simulation can be modified to model an isolated particle under short-circuit or opencircuit electrical boundary conditions. Reducing size makes these surface effects even more important with regard to volume effects.From an experimental point of view, solvothermal synthesis of hollow nanocubesand nanotori is reported and various morphogenesis mechanisms are listed.In this work, simulations were performed on nanometric particles that had experimentally obtained shapes. In hollow cubes, it was shownthat the hole size changed the numerical value of the critical screening coefficient at which the system changes its behavior from aconfiguration that is short-circuit like to another one that is open-circuit like. For nanotori at low temperatures, a modification of the ratio between torus minor and major radius gives either configurations with only toroidalmoment or configurations in which it coexists with homogeneous or oscillating hypertoroidal moment.

This thesis is a study of the development and implementation of business simulations/games in United Kingdom Higher Education institutions. The research takes an holistic approach and examines the topic from the perspective of developers of business simulations, academics who choose to implement simulations in their teaching, and students who are the end users of business simulations. The research is based on an empirical instructivist research paradigm and takes an holistic approach to consideration of the key issues in design, development and use of business simulations/games from the perspective of developers, academics, and learners. The research takes a pragmatic approach to the application of research methods. It relies mainly on the use of qualitative methods to examine in detail the perceptions of learners. A typology of business simulation/games was established and a set of six educational objectives associated with use of business simulations was derived from a study of the literature. Surveys of developers and academics were conducted in order to determine the extent to which both groups shared a common perception of key features which should be exhibited by a business simulation and the pedagogical objectives which business simulations could support. A wide range of literature in the field of educational technology was analysed to determine the manner in which business simulations supported current views on pedagogic theories and also models of learning. The manner in which the pedagogical objectives of simulations were evaluated was then considered and, through a critical review of the literature, a framework for evaluation of business simulations was developed. The framework for evaluation was used in a case study evaluation of Masters students at the Robert Gordon University, the United Kingdom. The evaluation drew on illuminative and integrative evaluation approaches. Drawing on the literature and the findings of the surveys of academics and developers the evaluation explored the key question of whether or not the use of the business simulation achieved the pedagogical objectives which it was intended to achieve, examined the process by which students learn using a business simulation, and did this in the authentic context in which the business simulation was used. The results of the literature analysis and empirical surveys were used to summarize the critical success factors in developing and implementing business simulations in the Higher Education curriculum in the UK. Issues which arose as barriers to adoption of the use of business simulation were explored and recommendations on how to address the key barriers associated with adoption of business simulations are discussed.

Electricity has been proved to be a crucial factor to achieve an economic and social development in emergent countries and is seen as a necessity to deplete the world’s poverty. As energy resources are getting scarce, a higher implementation of renewable electricity generation, such as hydropower, is a necessity. Hydrokinetic turbines, which use slow flowing water as a source of energy, are to be installed in the Amazonas River in Colombia. The Amazon River has high amount of sediment and flowing objects due to the large quantity of vegetation in the area. This leaves the turbine exposed to a higher degree of erosion on the blades and a higher risk of getting clogged. The efficiency will decrease and the turbine will have an impending risk of getting damaged. By adapting the hydrokinetic turbine for the conditions prevailing in the Amazon basin, the efficiency can be improved and a longer lifetime for the turbine is given. A field study was conducted to attain the velocity and amount of sediment in the Amazon River through measurements. The collected data was analyzed and used as input values during simulations of a turbine model by the Computational Fluid Dynamics program COMSOL. Areas on the turbine exposed to the water with a high velocity, and containing a high concentration of sediment, were examined and proposals for protection were given. Also the necessity and consequences of installing a protective grate in front of the turbine were investigated. The turbine will be exposed to almost a factor of 12 000 higher erosive wear in the Amazon River than in Swedish water as of the higher amount of sediment. The investigation states that areas on the tip of the blade’s rear side and the area close to the rotating center are most exposed to erosion and will be in need of protection in form of a harder surface. A grate will be necessary to provide a longer lifetime for the turbine, but will result in a decreased power output from the turbine by up to 46 %. / Elektricitet har bevisats vara en viktig komponent för en ekonomisk och social utveckling i utvecklingsländer och ses därför som en nödvändighet för att minska fattigdomen i världen. Energikällorna är dock hårt utnyttjade och en högre andel förnyelsebar elektrisk generering, genom bland annat vattenkraft, är en nödvändighet. Hydrokinetiska turbiner, vilka producerar el på långsamt flödande vatten, ska implementeras i Amazonfloden i Colombia. Amazonfloden har en hög andel sediment samt flytande objekt i floden på grund av den höga andel vegetation i området. Detta ger en ökad erosion på bladen samt risk för igentäppning av turbinen efter implementering. En lägre effektivitet samt hög risk för skada på turbinerna erhålls. Genom att adaptera den hydrokinetiska turbinen för förhållanden som råder i Amazonasfloden kan verkningsgraden förbättras och en längre livslängd på turbinen kan erhållas. En fältstudie utfördes där mätningar över vattenhastigheter, mängd sediment samt större objekt i floden genomfördes och analyserades. Data användes sedan som indata vid simuleringar över en uppbyggd modell av turbinen i Computational Fluid Dynamics-programmet COMSOL Multiphysics. Områden på turbinen utsatta för sedimentfullt vatten med en högre hastighet undersöktes och skyddsåtgärder föreslogs. Även behovet av ett skyddande galler framför turbinen granskades. Det visades att turbinen kommer utsättas för nästintill en faktor på 12 000 högre erosion i Amazonasfloden jämfört med i svenska vatten. Undersökningen visar att yttersta delarna av bladets baksida samt ett område nära det roterande centret är i behov av ett extra skydd i form av en hårdare yta. Ett galler kan bli nödvändigt för att uppnå en längre livstid för turbinen, men resulterar i en sänkt elproduktion med upp till 46 %.

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Boiling heat transfer provides a means of removing high heat fluxes at low temperature differences in many applications in the power and process industries. A strong interest has been also developed for the cooling of silicon-based devices, such as electronic chips. However, a complete model to describe the processes involved has not been developed as yet. This PhD project focused on the study of nucleate pool boiling via numerical simulations for a solid plate horizontally immersed in a saturated liquid with a large number of potential nucleation sites. The simulations were developed by a FORTRAN code based on a hybrid approach, combining the 3-dimensional time-dependent solution for the temperature field on the substrate with semi-empirical models for phenomena occurring on the liquid side. The starting point of the project was the modification of a previous version of the code in order to reduce the computational time (in collaboration with Dr. Nelson at Los Alamos National Laboratory) and improve the modelling of the physics of the processes. One of the key features of the code is the flexibility in adapting to different conditions. In fact the code was used to study bubble growth, site activation frequency and superheat variations, as well as the interactions between nucleation sites. The differences in behaviour between very thin metal foils immersed in water and thicker silicon substrates in FC-72 were studied. The results were compared with experimental results produced at the University of Edinburgh and the University of Ljubljana, both partners of this project. Both the numerical and physical modifications introduced made it possible to have simulations for a large number of sites, of the order of 100, in reasonable times, of the order of days, so that the code can be now used as a tool for the design of new test sections.

Mémoire numérisé par la Direction des bibliothèques de l'Université de Montréal.

Computer simulations allow researchers to study the dynamics and interactions of biological molecules in ways that cannot be currently achieved in experiments. In this work, I have used computer simulations to study the following systems: (1) carbohydrate-carbohydrate and carbohydrate-amino acid interactions using all-atom molecular dynamics simulations, and (2) protein-protein interactions using coarse-grained implicit solvent models. My first studies involved simulating carbohydrate and amino acid systems using atomistic force fields. During my initial simulations, I observed that carbohydrates were interacting too favorably leading them to aggregate in conditions under which they experimentally remain soluble. To alleviate this issue, I surgically modified the carbohydrate-carbohydrate interaction parameters in order to match osmotic pressure data from experiment. This approach was successful while preserving many of the correct features of the original force field. Next, I observed similar issues in carbohydrate-amino acid simulations and used the same methodology to correct carbohydrate-amino acid parameters. I showed that the modified parameters also worked well in simulations of much larger systems, allowing realistic simulations to be performed on polymeric sugars such as dextran and the peptidoglycan layer of the cell wall. In a more recent and separate study, I have attempted to parameterize very coarse-grained models of proteins (for eventual use in cellular scale simulations) using experimental osmotic second virial coefficients. I found that a 10 residue-per-bead model including electrostatic interactions could approximately match most of the second virial coefficient data obtained from experiment. In contrast, a more simplified, spherical model of proteins could not adequately reproduce experiment. Although more work will be required to establish a better quantitative agreement with experiment, my results indicate that even very coarse models of proteins can produce reasonably accurate simulations of protein-protein interactions.