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The need for highly efficient energy storage devices has been steadily increasing due to growing energy demands. Research in electrochemical energy storage in the form of batteries has consequently become crucial. Currently, the most commercialized battery technology is the lithium ion battery (LIB). Concerns over the relatively limited global lithium supply, however, have led to the development of sodium ion batteries (SIBs). Solid-state nuclear magnetic resonance (ssNMR) spectroscopy is an ideal technique for analyzing battery materials as it can potentially distinguish between different ions within the material. The most typical cathode for commercial LIBs are the family of NMC layered oxides with the general form Li[NixMnyCo1-x-y]O2, which consist of Li layers between sheets of transition metals (TMs). The pj-MATPASS NMR technique, in conjunction with Monte Carlo simulations, was applied to investigate the ionic arrangement within TM layers of NMC622 (Li[Ni0.6Mn0.2Co0.2]O2), which revealed the presence of ion clustering in the pristine form of this material. This thesis also investigated the promising SIB cathode, Na3V2(PO4)2F3 (NVPF). NVPF has the capability to produce energy densities comparable to those of LIBs and is well understood from a structural standpoint, however ion dynamics within the material are still undetermined. A series of materials have, therefore, been synthesized with the general form, Na3V2-xGax(PO4)2F3 (where x = 0, 1, and 2), where diamagnetic Ga3+ was introduced into the structure to enable the establishment of a structural correlation with observed Na-ion dynamics. It, therefore, became possible to explore ionic site exchange using 23Na ssNMR. Density functional theory (DFT) calculations have also been performed alongside ssNMR to confirm chemical shift assignments and provide structural insight. Additionally, electron paramagnetic resonance (EPR) spectroscopy was also used to investigate the paramagnetic nature of NVPF and its variants. Insights into the ionic arrangement and very fast Na-ion dynamics within these materials were revealed. / Thesis / Master of Science (MSc) / The need for highly efficient energy storage devices, especially in the form of batteries, has been steadily increasing due to growing energy demands. Presently, the most commercialized types of batteries are lithium ion batteries (LIBs). Concerns over the relatively limited global lithium supply, however, have led to the development of sodium ion battery (SIB) alternatives. Various solid-state nuclear magnetic resonance (ssNMR) techniques have been employed in this thesis to investigate both LIB and SIB cathode materials. The LIB cathode Li[Ni0.6Mn0.2Co0.2]O2 was examined with a combination of ssNMR and Monte Carlo simulations, and it was found that ion clustering occurs in the pristine form of these materials. The promising family of SIB cathodes, Na3V2-xGax(PO4)2F3, was studied by a combination of ssNMR, ab initio calculations, and EPR, which allowed for a correlation to be established between the crystal structure and the fast ion dynamics within these materials.

Les travaux réalisés durant cette thèse rentrent dans cette problématique. Ils concernent d’une part le développement d’un schéma de calculs et d’évaluation des échauffements nucléaires générés dans le réacteur MARIA en utilisant les codes français de transport neutronique TRIPOLI-4 © et APOLLO-2. Les travaux dans ce volet ont concerné principalement les calculs des échauffements photoniques induits par les rayonnements gammas essentiellement. D’autre part des travaux expérimentaux ont été conduits durant cette thèse. Ils ont concerné la mesure des échauffements nucléaires dans des emplacements spécifiques du réacteur MARIA. Cela a permis une première validation des schémas de calcul adoptés. Des comparaisons C/E ont été effectuées. Elles sont présentées et discutées dans cette thèse. Cela a permis d’émettre des recommandations quant aux techniques de mesure des échauffements nucléaires dans le réacteur MARIA et les moyens de modélisation qui peuvent être associés. Les comparaisons calculs-expérience font l’objet du cinquième. Les écarts relevés entre les résultats des modélisations et les mesures des échauffements nucléaires pour différentes configurations de mesures (au moyen de GT et de calorimètre mono cellule KAROLINA) permettent de dégager grâce à ces premiers travaux de thèse des recommandations pertinentes pour les travaux futurs. / This thesis work presents a calculation scheme which enables evaluation of heat generation from nuclear reactions in the MARIA nuclear reactor by use French computational codes TRIPOLI-4 © (TRIPOLI-4 is a registered trademark of CEA) and Apollo-2. Particular attention was devoted to the heat induced by gamma radiation. The thesis also presents measurements of nuclear heating in selected locations inside MARIA MTR reactor. This allows reaching first steps of validation and qualification of computer calculations. Research and analysis presented in the thesis allow one to compare the results obtained by using proposed calculation scheme with the experimental measurement methods. Finally, further works and perspectives were proposed on the development of the calculations and experimental measurements of nuclear heating in nuclear reactors.Qualifying the calculations was possible by performing especially dedicated 7-day core measurement campaigns. Nuclear heating measurements were performed with gamma thermometers and specially designed KAROLINA calorimeter. All measurement devices used were mounted in a dedicated probe, designed and built for this purpose, which allowed for the adjustment of instruments position inside the MARIA core. The main scientific hypothesis of this work is that currently available Monte Carlo simulations of neutron and gamma transport can be used to correct and accurate calculations of prompt nuclear heating in nuclear reactor, whereas delayed component of nuclear heating can be determined experimentally. For this purpose new calculation scheme and improvements in nuclear heating measurements were implemented.

Terahertz conductivity spectra contain information on charge transport mechanisms and charge confinement on nanometer distances. In this thesis, we make a substantial progress in understanding of terahertz conductivity in several regimes. First, we theoretically investigate linear terahertz conductivity of confined electron gas: while the spectra of degenerate electron gas exhibit geometrical resonances, the response in non-degenerate case smears into a single broad resonance due to the wide distribution of charge velocities. Then, we theoretically and experimentally analyze various TiO2 nanotube layers: their linear charge transport properties strongly depend on the fabrication process, which influences the internal structure of the nanotube walls. In the main part of the thesis, we develop a framework for evaluation of the nonlinear terahertz response of semiconductor nanostructures based on microscopic Monte-Carlo calculations. The nonlinear regime is highly non-perturbative even in moderate fields as illustrated by efficient high harmonics generation. We investigate measurable nonlinear signals for various semiconductor nanostructures; metallic nanoslits filled with nanoelements are the most promising for the experimental observation of terahertz nonlinearities. These nonlinearities per unit charge are...