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The first project in this work used classical molecular dynamics to study the ice recrystallization inhibition potential of a series of carbohydrates and alcochols, using the hydration index, partial molar volumes and isothermal compressibilities as parameters for measuring their cryogenic efficacy. Unfortunately, after 8 months of testing, this work demonstrates that the accuracy and precision of the density extracted from simulations is not sufficient in providing accurate partial molar volumes. As a result, this work clearly demonstrates that current classical molecular dynamics technology cannot probe the volumetric properties of interest with sufficient accuracy to aid in the research and development of novel cryoprotectants.The second project in this work used molecular dynamics simulations to evaluate the Gibbs free energy change of substituting CO2 in sI clathrate hydrates by N2,CH4, SO2 and H2S flue gas impurities under conditions proposed for CO2 capture (273 K, 10 bar). Our results demonstrate that CO2 substitutions by N2 in the small sI cages were thermodynamically favored. This substitution is problematic in terms of efficient CO2 capture, since the small cages make up 25% of the sI clathrate cages, therefore a significant amount of energy could be spent on removing N2 from the flue gas rather than CO2. The thermodynamics of CO2 substitution by CH4, SO2 and H2S in sI clathrate hydrates was also examined. The substitution of CO2 by these gases in both the small and large cages were determined to be favorable. This suggests that these gases may also disrupt the CO2 capture by sI clathrate hydrates if they are present in large concentrations in the combustion flue stream. Similar substitution thermodynamics at 200 K and 10 bar were also studied. With one exception, we found that the substitution free energies do not significantly change and do not alter the sign of thermodynamics. Thus, using a lower capture temperature does not significantly change the substitution free energies and their implications for CO2 capture by sI clathrate hydrates.

Cílem diplomové práce je analyzovat slovinské podnikatelské prostředí a následně přiblížit specifika obchodu a podnikání ve Slovinsku. Na konkrétním příkladě jsou popsány možnosti spolupráce v česko-slovinských obchodních vztazích.

L’élaboration par CVD (dépôt chimique en phase vapeur ou Chemical Vapor Deposition) de composites à matrices céramiques met en jeu de nombreux mécanismes physico chimiques en interaction les uns avec les autres. La maîtrise du procédé et son optimisation nécessitent une description précise de ces derniers et de leurs couplages, qui peut être réalisé dans un cadre de modélisation suffisamment global. Dans le cas des matériaux déposés dans un réacteur à parois chaudes, qui permet un bon contrôle de la qualité des matériaux, la décomposition des gaz précurseurs en phase gaz joue un rôle extrêmement important. Nous avons entrepris dans cette thèse la modélisation thermodynamique et cinétique de la phase gaz associée aux dépôts des carbures B-C et Si-B-C, systèmes encore mal maîtrisés. En se basant sur des calculs de chimie théorique, nous avons déterminé et caractérisé un ensemble de réactions chimiques d’importance cruciale dans ces systèmes. Nous sommes les premiers à étudier certaines d’entre elles. Un mécanisme réactionnel du système B-C-Cl-H (dépôt de carbure de bore) a été proposé puis utilisé avec un modèle de réacteur unidimensionnel. Des mesures IRTF, également réalisées au cours de cette thèse, permettent une validation du mécanisme réactionnel à différents niveaux. En particulier, la formation de l’espèce BCl2CH3 comme principal produit gazeux carboné a été clairement mise en évidence, ainsi que la température à laquelle BCl3 se décompose pour former BHCl2 et HCl. Les concentrations des espèces en zone chaude ont finalement été mises en relation avec les vitesses de prise de masse et une loi de dépôt a été proposée pour ce système. Dans le cas du système Si-B-C nous avons caractérisé certaines réactions de couplage entre les sous systèmes B-Cl-H et Si-C-Cl-H. Une modélisation globale de la cinétique homogène associée au dépôt de carbures Si-B-C est une perspective à court terme de ce travail. Enfin, l’étude rigoureuse de certaines réactions nous a amené à invoquer et/ou développer des méthodes théoriques spécifiques - et pour certaines non standard - telles que la théorie de l’état de transition, la théorie variationnelle de l’état de transition, la théorie variationnelle de l’état de transition à coordonnée de réaction variable et la théorie RRKM. En particulier, une approche unidimensionnelle du calcul des états propres des modes de vibration lâches a été développée. Sa validité a été confirmée par comparaison à d’autres modèles (oscillateur harmonique, rotation libre, etc …), valables dans des situations plus restreintes. / The Chemical Vapour Deposition of ceramics matrix composites involves many coupling physico-chemical mechanisms. The process control and optimization are allowed by precise description of these mechanisms and their interactions, witch can be realized through a global modelisation. In the case of hot wall reactors, witch allowed a good control of deposit properties, homogeneous gas phase decomposition play a crucial function. We have undertaken in this thesis a gas phase thermodynamic and kinetic studies associated to B-C and Si-B-C carbides elaboration, witch remains hard to control. By theoretical chemical calculations, we proposed a set containing crucial reactions for theses systems. We are the first to study some of them. A reaction mechanism of the B-C-Cl-H system (for the boron carbide deposition) have been proprosed and utilised with a one dimensional reactor model. Experimental IRTF spectrum, also investigated in our works, allow different validations of the reactional mechanism. In particular, BCl2CH3 is showed to be the main carbon product in the gas phase, and prediction of activation temperature of BCl3 to BHCl2 and HCl transformation is very good. Finally, hot zone concentration species have been related to the experimental deposition rate and a kinetic deposition law has been proposed for this system. In the case of Si-B-C system, some important coupling reactions between B-Cl-H and Si-C-Cl-H systems have been characterized. A global modelisation of the homogeneous gas phase kinetic for Si-B-C carbides is short-term perspective. At least, the rigorous study for some reactions have needed the use or the development of specific theoretical methodology – no standard for some of them – as the Transition State Theory (TST), the Variationnal Transition State Theory (VTST), the Variationnal Transition State Theory with Variable Reaction Coordinate (VTST-VRC) and the Rice–Ramsperger–Kassel–Marcus (RRKM) theory. In particular, we have developed a convenient way to compute the eigenvalues of low hindered one dimensional vibration modes. Validity of the approach has been assessed by comparisons with more specific model (harmonic oscillator, free and hindered rotation, etc …)

Friction Stir Processing (FSP) has the potential for locally enhancing the properties of Al-Si alloy castings, for demanding applications within the automotive industry. In this thesis, the effect of FSP has been examined on three different cast Al-Si alloys:i) A Hypoeutectic Al-8.9wt%Si Alloyii) A Hypereutectic Al-12.1wt%Si Alloyiii) A Hypereutectic Al-12.1wt%Si-2.4wt%Ni AlloyThe influence of different processing parameters has been investigated at a fundamental level. Image analysis of particle size distributions and growth method of tessellation were used to quantify the level of particle refinement and the homogeneity of the second phase spatial distribution. Stop-action experiments were also carried out, to allow the microstructural changes around the tool during FSP to be studied. Two computer models have been explored, in order to predict the temperature distribution and the material flow behaviour. Furthermore, the stability of the microstructure of the friction stir processed material was studied after being heat treated at elevated temperatures. The changes in particle size and grain structure were examined, hardness measurements were taken across the PZ, and tensile testing were carried out at room and elevated temperatures.After FSP, the microstructure of the cast Al-Si alloys was greatly refined. However, differences in microstructure have been observed throughout the PZ, which tended to be better refined and distributed on the advancing side, than the retreating side of the PZ. Changing the processing parameters also influenced the size and spatial distribution of the second phase particles. By studying the changes in microstructure around the tool from the stop-action experiments, and comparing the results to the thermal distribution and material flow behaviour predicted by the computer models, it has been shown that the flow stress, pitch, and temperature of processing, all needed to be considered, when determining the effects that FSP have on the microstructure. FSP caused very little changes to the hardness of the material, while tensile properties were greatly improved, due to the elimination of porosity and refinement of large flawed particles. In terms of the stability of the microstructure after FSP, particle coarsening and abnormal grain growth has been observed during high temperatures heat treatment. Furthermore, the Al2Cu phase was found to dissolve into solid solution at elevated temperatures, so GPZs and solute clustering can then develop within the alloy during natural ageing.

In dieser Arbeit wurden zunächst zwei Charakterisierungsmethoden zur zerstörungsfreien Detektion von Voids in lokalen Rückseitenkontakten bei PERC Solarzellen vorgestellt, die akustische Mikroskopie und die Computertomografie. Beide Messmethoden wurden anhand von Proben mit unterschiedlichen Al-Pasten getestet und mit beiden Messmethoden können Voids sehr gut erkannt werden. Zur Vermeidung von Voidbildung konnte der positive Einfluss der Siliziumbeimischung in die Al-Paste bestätigt werden. Desweiteren konnte anhand unterschiedlicher RTP Feuerprofile gezeigt werden, dass durch eine verlangsamte Aufheizphase die Bildung von Voids deutlich reduziert werden kann, während die Abkühlphase nur einen geringen Einfluss auf die Voidbildung zeigt. Mithilfe eigens hergestellter Al-Pasten, mit unterschiedlichen Al-Partikelgrößen, wurde gezeigt, dass Al-Pasten mit einer Mischung aus kleinen und großen Al-Partikeln ebenfalls einen positiven Einfluss auf die Ausbildung von Voids haben können.

The world is ever increasing in its energy usage, making energy that is sustainable and secure harder to achieve. To fulfil the Paris agreement to limit global warming, the world needs to transition from fossil fuels toward more renewable energy sources, like wind and solar, but these sources have fluctuation in supply which often create a mismatch with demand. To combat this issue, thermal energy storage can be utilized, and one such technology is latent heat thermal energy storage. This study aimed to investigate the potential of latent heat thermal energy storage by developing a simple model of such a system and studying its impact on Rocklunda’s sport facilities. The model was developed by using MATLAB, primarily using the photovoltaic overproduction of the facilities to store as energy for the latent heat thermal energy storage. The implemented storage, based on the model’s result, had overall positive impact on the facilities. The optimized storage capacity was about 510 kWh, which throughout the storage’s lifetime would save ~4 989 MWh worth of heat by using the best performing phase change material: aluminium-silicon. The storage would also be able to utilize ~82% of the annual photovoltaic overproduction that would otherwise be unused/sold as well as reducing the heat demand by ~12% by using the heat stored via the storage. The implementation also proved to have beneficial effects on the environment as the saved heat was the equivalent of mitigating ~304 ton of CO2 emissions. Furthermore, there is a profit of ~236 000 SEK. / Reduction and Reuse of energy with interconnected Distribution and Demand (R2D2)

The solar cells market has an annual growth of more than 30 percent over the past 15 years. At the same time, the cost of the solar modules diminished to meet both of the rapid global demand and the technological improvements. In particular for the crystalline silicon solar cells, the workhorse of this technology. The objective of this doctoral thesis is enhancing the efficiency of c-Si solar cells while exploring the cost reduction via innovative techniques. Contact metallization and ultra-flexible wafer based c-Si solar cells are the main areas under investigation. First, Silicon-based solar cells typically utilize screen printed Silver (Ag) metal contacts which affect the optimal electrical performance. To date, metal silicide-based ohmic contacts are occasionally used for the front contact grid lines. In this work, investigation of the microstructure and the electrical characteristics of nickel monosilicide (NiSi) ohmic contacts on the rear side of c-Si solar cells has been carried out. Significant enhancement in the fill factor leading to increasing the total power conversion efficiency is observed. Second, advanced classes of modern application require a new generation of versatile solar cells showcasing extreme mechanical resilience. However, silicon is a brittle material with a fracture strains <1%. Highly flexible Si-based solar cells are available in the form thin films which seem to be disadvantageous over thick Si solar cells due to the reduction of the optical absorption with less active Si material. Here, a complementary metal oxide semiconductor (CMOS) technology based integration strategy is designed where corrugation architecture to enable an ultra-flexible solar cell module from bulk mono-crystalline silicon solar wafer with 17% efficiency. This periodic corrugated array benefits from an interchangeable solar cell segmentation scheme which preserves the active silicon thickness and achieves flexibility via interdigitated back contacts. These cells can reversibly withstand high mechanical stress as the screen-printed metals have fracture strain >15%. Furthermore, the integration of the cells is demonstrated on curved surfaces for a fully functional system. Finally, the developed flexing approach is used to fabricate three-dimensional dome-shaped cells to reduce the optical coupling losses without the use of the expensive solar tracking/tilting systems.

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