Computer simulations have become a vital tool in modern science. The ability to reliably move beyond the capabilities of experiment has allowed great insights into the nature of matter. To enable the study of a wide range of systems and properties a plethora of simulation techniques have been developed and refined, allowing many aspects of complex systems to be demystified. I have used a range of these to study a variety of systems, utilising the latest technology in high performance computing (HPC) and novel, nanoscale models. Monte Carlo (MC) simulation is a commonly used method to study the properties of system using statistical mechanics and I have made use of it in published work [1] to study the properties of ferrogels in homogeneous magnetic fields using a simple microscopic model. The main phenomena of interest concern the anisotropy and enhancement of the elastic moduli that result from applying uniform magnetic fields before and after the magnetic grains are locked in to the polymer-gel matrix by cross-linking reactions. The positional organization of the magnetic grains is influenced by the application of a magnetic field during gel formation, leading to a pronounced anisotropy in the mechanical response of the ferrogel to an applied magnetic field. In particular, the elastic moduli can be enhanced to different degrees depending on the mutual orientation of the fields during and after ferrogel formation. Previously, no microscopic models have been produced to shed light on this effect and the main purpose of the work presented here is to illuminate the microscopic behaviour. The model represents ferrogels by ensembles of dipolar spheres dispersed in elastic matrices. Experimental trends are shown to be reflected accurately in the simulations of the microscopic model while shedding light on the microscopic mechanism causing these effects. These mechanisms are shown to be related to the behaviour of the dipoles during the production of the gels and caused by the chaining of dipoles in magnetic fields. Finally, simple relationships between the elastic moduli and the magnetization are proposed. If supplemented by the magnetization curve, these relationships yield the dependencies of the elastic moduli on the applied magnetic field, which are often measured directly in experiments. While MC simulations are useful for statistical studies, it can be difficult to use them to gather information about the dynamics of a system. In this case, Molecular Dynamics (MD) is more widely used. MD generally utilises the classical equations of motion to simulate the evolution of a system. For large systems, which are often of interest, and multi-species polymers, the required computer power still poses a challenge and requires the use of HPC techniques. The most recent development in HPC is the use of Graphical Processing Units (GPU) for the fast solution of data parallel problems. In further published work [2], I have used a bespoke MD code utilising GPU acceleration in order to simulate large systems of block copolymers(BC) in solvent over long timescales. I have studied thin films of BC solutions drying on a flat, smooth surface which requires long timescales due to the ’slow’ nature of the process. BC’s display interesting self-organisation behaviour in bulk solution and near surfaces and have a wide range of potential applications from semi-conductors to self-constructing fabrics. Previous studies have shown some unusual behaviour of PI-PEO diblock co-polymers adsorbing to a freshly cleaved mica surface. These AFM studies showed polymers increasing in height over time and proposed the change of affinity of mica to water and the loss of water layers on the surface as a driver for this change. The MD simulation aimed to illuminate the process involved in this phenomena. The process of evaporation of water layers from a surface was successfully simulated and gave a good indication that the process of solvent evaporation from the surface and the ingress of solvent beneath the adsorbed polymer caused the increase in height seen in experiment.

Cette thèse est consacrée au développement d'un modèle End-to-End pour le spectrocalorimètre X-IFU qui observera à partir de 2028 l'Univers en rayons X avec une précision jamais atteinte auparavant. Ce travail s'est essentiellement organisé en deux parties. J'ai dans un premier temps étudié la dynamique des parties les plus internes des binaires X de faible masse à l'aide de deux sondes particulières que sont les sursauts X et les oscillations quasi-périodiques au kHz (kHz QPOs). En me basant sur les données d'archive du satellite Rossi X-ray Timing Explorer et sur des méthodes d'analyse spécifiquement développées dans ce but, j'ai notamment pu mettre en évidence pour la première fois une réaction du premier sur le second, confirmant le lien très étroit entre ces oscillations et les parties les plus internes du système. Le temps de rétablissement du système suite aux sursauts entre également en conflit dans la plupart des cas avec l'augmentation supposée du taux d'accrétion suite à ces explosions. Au travers d'une analyse spectro-temporelle complète des deux kHz QPOs de 4U 1728-34, j'ai également pu confirmer l'incompatibilité des spectres de retard des deux QPOs qui suggère une origine différente de ces deux oscillations. L'étude de leurs spectres de covariance, obtenus pour la première fois dans cette thèse, a quant à elle mis en évidence le rôle central de la couche de Comptonisation et potentiellement celui d'une zone particulièrement compacte de la couche limite pour l'émission des QPOs. Dans le second volet de ma thèse, j'ai développé un simulateur End-to-End pour l'instrument X-IFU permettant de représenter l'ensemble du processus menant à une observation scientifique en rayons X, de l'émission des photons par une source jusqu'à leur mesure finale à bord du satellite. J'ai notamment mis en place des outils permettant la comparaison précise de plusieurs matrices de détecteurs en prenant en compte les effets de la reconstruction du signal brut issu des électroniques de lecture. Cette étude a mis en évidence l'intérêt de configurations hybrides, contenant une sous-matrice de petits pixels capables d'améliorer par un ordre de grandeur la capacité de comptage de l'instrument. Une solution alternative consisterait à défocaliser le miroir lors de l'observation de sources ponctuelles brillantes. Situées au coeur de la performance du X-IFU, j'ai également comparé de manière exhaustive différentes méthodes de reconstruction des signaux bruts issus des détecteurs X-IFU. Ceci a permis de montrer qu'à faible coût en termes de puissance de calcul embarquée, une amélioration significative de la résolution en énergie finale de l'instrument pouvait être obtenue à l'aide d'algorithmes plus sophistiqués. En tenant compte des contraintes de calibration, le candidat le plus prometteur apparaît aujourd'hui être l'analyse dans l'espace de résistance. En me servant de la caractérisation des performances des différents types de pixels, j'ai également mis en place une méthode de simulation rapide et modulable de l'ensemble de l'instrument permettant d'obtenir des observations synthétiques à long temps d'exposition de sources X très complexes, représentatives des futures capacités du X-IFU. Cet outil m'a notamment permis d'étudier la sensibilité de cet instrument aux effets de temps mort et de confusion, mais également d'estimer sa future capacité à distinguer différents régimes de turbulence dans les amas de galaxies et de mesurer leur profil d'abondance et de température. A plus long terme ce simulateur pourra servir à l'étude d'autres cas scientifiques, ainsi qu'à l'analyse d'effets à l'échelle de l'ensemble du plan de détection tels que la diaphonie entre pixels. / This thesis is dedicated to the development of an End-ta-End model for the X-IFU spectrocalorimeter scheduled for launch in 2028 on board the Athena mission and which will observe the X-ray universe with unprecedented precision. This work has been mainly organized in two parts. I studied first the dynamics of the innermost parts of low mass X-ray binaries using two specific probes of the accretion flow: type I X-ray bursts and kHz quasi-periodic oscillations (kHz QPOs). Starting from the archivai data of the Rossi X-ray Timing Explorer mission and using specific data analysis techniques, I notably highlighted for the first time a reaction of the latter to the former, confirming the tight link between this oscillation and the inner parts of the system. The measured recovery time was also found in conflict with recent claims of an enhancement of the accretion rate following these thermonuclear explosions. From the exhaustive spectral timing analysis of both kHz QPOs in 4U 1728-34, I further confirmed the inconsistancy of their lag energy spectra, pointing towards a different origin for these two oscillations. The study of their covariance spectra, obtained here for the first time, has revealed the key role of the Comptonization layer, and potentially of a more compact part of it, in the emission of the QPOs. In the second part of my thesis, I focused on the development of an End-to-:End simulator for the X-IFU capable of depicting the full process leading to an X-ray observation, from the photon emission by the astrophysical source to their on-board detection. I notably implemented tools allowing the precise comparison of different potential pixel array configurations taking into account the effects of the event reconstruction from the raw data coming from the readout electronics. This study highlighted the advantage of using hybrid arrays containing a small pixel sub-array capable of improving by an order of magnitude the count rate capability of the instrument. An alternative solution would consist in defocusing the mirror during the observation of bright point sources. Being a key component of the overall X-IFU performance, I also thoroughly compared different reconstruction methods of the pixel raw signal. This showed that with a minimal impact on the required on-board processing power, a significant improvement of the final energy resolution could be obtained from more sophisticated reconstruction methods. Taking into account the calibration constraints, the most promising candidate currently appears to be the so-called "resistance space analysis". Taking advantage of the obtained performance characterization of the different foreseen pixel types, I also developed a fast and modular simulation method of the complete instrument providing representative synthetic observations with long exposure times of complex astrophysical sources suffinguish different turbulence regimes in galaxy clusters and to measure abundance and temperature profiles. In the longer run, this simulator will be useful for the study of other scientific cases as well as the analysis of instrumental effects at the full detection plane level such as pixel crosstalk.

This dissertation thesis primarily focuses on the experimental measurement of energy consumption of a given energy-passive family house as well as theoretical research in the field of energy calculations using computer simulations. The results of quasi-stationary and dynamic simulations, with varying computational and real-time climate data, are compared with experimental measurements. Using the dynamic calculation model, which was validated by actually measured data, the relationship between architectural design and the energy performance of the building was analyzed. The influence of selected different operating modes for heat consumption on heating, cooling, ventilation, and interior overheating is observed. The result of the mutual interaction of several input parameters of variant solutions provides the basis for optimization of the whole design.