No description available.

Wastewater disposal often has deleterious impacts on the receiving environment. Low levels of dissolved oxygen are of particular concern. Here I investigate the impacts on dissolved oxygen and carbon chemistry of screened municipal wastewater in the marine waters off Victoria, B.C., Canada. I analyzed data from a series of undersea moorings, ship-based monitoring, and underwater remotely-operated vehicle video. I used these observations to construct a two-layer box model of the nearfield receiving environment. Despite the lack of more advanced treatment, dissolved oxygen levels near the outfalls are well above the commonly used 63 umol kg-1 hypoxic threshold and that the outfalls’ impact on water column oxygen is likely less than a few umol kg-1. Likewise, dissolved inorganic carbon is not elevated and pH not depressed compared to the surrounding region. Strong tidal currents and the cold, well-oxygenated waters of Victoria’s marine environment give these waters a high assimilative capacity for organic waste. / Graduate / 0595 / 0403 / 0543 / jeremykrogh@gmail.com

The Vaccine Adverse Event Reporting System (VAERS) received thousands of reports of adverse events that occurred after vaccine administrations from the post-marketing vaccine safety surveillance. However, the causality between vaccines and reported adverse events cannot be taken for granted. In this report several data mining methods were applied to VAERS database that is coded in MedDRA terms to discover possible associations between vaccines and adverse events. Efforts were devoted to identify events that are reported more frequently after administering one vaccine than other vaccines using the following data mining techniques: relative ratio (RR), statistical significance (LogP), proportional reporting ratio (PRR), and screened PRR (SPRR). The vaccine-event combinations that ranked top in each method varied substantially among the methods. RR and PRR gave excessive weight to small counts of vaccine-event pairs, but SPRR was able to correct this weakness. There are only 33 vaccine-event pairs that were shared among the top 1,000 ranked in each method. Evaluating the properties of these data mining methods and exploring other methods will help improve vaccine safety surveillance. / text

Ab initio calculations of the electronic structure of freestanding Cu and Na nanowires with a diameter of few atoms are presented. The calculations are based on density functional theory in local density approximation using a Screened Korringa-Kohn-Rostoker-Green's function method. The method was extended for the description of quasi-onedimensional systems. Translational invariance in direction of the wire is assumed. The dependence of the bandstructure and the density of states from thickness and shape of the cross-section is discussed. The quantum confinement of the eigenstates is analysed. By comparing the results of the Na and Cu wires, the influence of the d-electrons is shown. Based on the Landauer theory of transport the conductance is obtained within a Green's function formalism. The numerical description of the conductance is tested for ideal translationally invariant Na and Cu wires. The influence of substitutional transition metal impurities on the electronic structure and the conductance of the 2x2 Cu wire is studied. A spin-dependent discussion is given for magnetic impurities. / Es werden ab initio Berechnungen der elektronischen Struktur freistehender Na- und Cu-Nanodrähte mit einem Durchmesser von wenigen Atomen präsentiert. Für die Berechnung wird eine Screened Korringa-Kohn-Rostoker-Grennsche Funktionsmethode genutzt, die auf der Spindichtefunktionaltheorie in lokaler-Spindichtenäherung basiert. Diese Methode wurde für die Beschreibung von quasieindimensionalen Systemen erweitert. Die Drähte werden als translationsinvariant in Drahtrichtung beschrieben. Es wird die Abhängigkeit der Bandstruktur und der Zustandsdichte von der Dicke und der Form des Querschnitts diskutiert. Das Quantenconfinement der Eigenzustände wird analysiert. Durch den Vergleich der Resultate für den Na- und den Cu-Draht kann der Einfluss der d-Elektronen gezeigt werden. Ausgehend von der Landauer-Theorie des Transports wird der Leitwert im Rahmen eines Greenschen Funktions-Formalismus berechnet. Diese neue numerische Beschreibung des Leitwertes wird an idealen translationsinvarianten Drähten getestet. Es wird der Einfluss von substitutionellen 3d-Übergangsmetall-Störungen auf die elektronische Struktur und auf den Leitwert von 2x2-Cu-Drähten studiert. Im Fall magnetischer Defekte wird dieser Einfluss spinabhängig diskutiert.

Ab initio calculations of the electronic structure of freestanding Cu and Na nanowires with a diameter of few atoms are presented. The calculations are based on density functional theory in local density approximation using a Screened Korringa-Kohn-Rostoker-Green's function method. The method was extended for the description of quasi-onedimensional systems. Translational invariance in direction of the wire is assumed. The dependence of the bandstructure and the density of states from thickness and shape of the cross-section is discussed. The quantum confinement of the eigenstates is analysed. By comparing the results of the Na and Cu wires, the influence of the d-electrons is shown. Based on the Landauer theory of transport the conductance is obtained within a Green's function formalism. The numerical description of the conductance is tested for ideal translationally invariant Na and Cu wires. The influence of substitutional transition metal impurities on the electronic structure and the conductance of the 2x2 Cu wire is studied. A spin-dependent discussion is given for magnetic impurities. / Es werden ab initio Berechnungen der elektronischen Struktur freistehender Na- und Cu-Nanodrähte mit einem Durchmesser von wenigen Atomen präsentiert. Für die Berechnung wird eine Screened Korringa-Kohn-Rostoker-Grennsche Funktionsmethode genutzt, die auf der Spindichtefunktionaltheorie in lokaler-Spindichtenäherung basiert. Diese Methode wurde für die Beschreibung von quasieindimensionalen Systemen erweitert. Die Drähte werden als translationsinvariant in Drahtrichtung beschrieben. Es wird die Abhängigkeit der Bandstruktur und der Zustandsdichte von der Dicke und der Form des Querschnitts diskutiert. Das Quantenconfinement der Eigenzustände wird analysiert. Durch den Vergleich der Resultate für den Na- und den Cu-Draht kann der Einfluss der d-Elektronen gezeigt werden. Ausgehend von der Landauer-Theorie des Transports wird der Leitwert im Rahmen eines Greenschen Funktions-Formalismus berechnet. Diese neue numerische Beschreibung des Leitwertes wird an idealen translationsinvarianten Drähten getestet. Es wird der Einfluss von substitutionellen 3d-Übergangsmetall-Störungen auf die elektronische Struktur und auf den Leitwert von 2x2-Cu-Drähten studiert. Im Fall magnetischer Defekte wird dieser Einfluss spinabhängig diskutiert.

No description available.

No description available.

Den förbättrade livsstilen hos människor har stimulerat en ökad efterfrågan på textilier, inklusive användningen av dissolvingmassa. Dissolvingmassa med hög renhet av cellulosainnehåll och unika egenskaper har varit ett attraktivt material inom textilindustrin. Eukalyptusved har i stor utsträckning använts för produktion av dissolvingmassa, särskilt i Indonesien och Brasilien. Eukalyptusved erbjuder flera fördelar såsom högt cellulosainnehåll och snabb tillväxt, vilket gör den till ett idealiskt råmaterial. I den här studien valdes två olika densiteter för eukalyptus, nämligen låg och hög flisbasdensitet, för dissolvingmassanprocessen. En fördjupad kunskap och förståelse av delignifieringsprocessen vid kokning av eukalyptus med dessa två olika densiteter kan användas för att förbättra kokningsegenskaperna, inklusive massautbyte och kvalitet.  Huvudsyftet med denna avhandlingen var att undersöka effekten av flisbasdensiteten hos eukalyptus i dissolvingmassaprocessen. Metoden för dissolvingmassaprocessen följde APRIL företagets process standard. Förhydrolystemperaturen ställdes in på 110°C till 165 °C med en ökning på 2 °C/min, neutraliseringstemperaturen ställdes in på 150 oC och den milda koktemperaturen på 155 oC, medan koncentrationen av kokkemikalien (effektiv alkali 20% och sulfiditet 30%) hölls konstant men H-faktormålen varierades. De fysiska och kemiska egenskaperna hos eukalyptus analyserades och medan den oblekta massan som producerades analyserades vidare för siktat massautbyte, lignininnehåll, pentosan, viskositet och ljusstyrka. Dessutom undersöktes fibermorfologin med SEM och ligninstrukturen undersöktes med 2D-NMR. Resultaten visar att den höga basdensiteten uppvisade överlägsna egenskaper och är en idealisk råvara vid tillverkning av dissolvingmassa. Resultaten av lägre pentosanhalt, associerad med en minskad mängd hemicellulos och en högre S/G-förhållanden, visade sig vara gynnsamma i dissolvingmassaprocessen. Vidare ledde en högre basdensitet hos träflisorna, vilket resulterar i en ökad mängd siktad massautbyte och minskad specifik vedförbrukning, vilket medför betydande positiva ekonomiska effekter och kan även minska logistikkostnaderna. Av den anledningen har eukalyptusträd av hög basdensitet en god potential för framtida utveckling och för storskaliga odlingar. / The improvement in people’s fashion lifestyle has stimulated an increase in textile demand, including the use of dissolving pulp. Dissolving pulp with high purity of cellulose content and unique properties has been an attractive material in the textile industry. Eucalyptus wood has been broadly used in dissolving pulp production, especially in Indonesia and Brazil. Eucalyptus wood offers several advantages such as high cellulose content and rapid growth that make it an ideal raw material. In this study, eucalyptus with low and high basic density, were selected in the dissolving pulp process. Better knowledge and understanding of the cooking delignification process of two different densities of eucalyptus could be used to achieve excellent cooking performance such as pulp yield and quality. The main objective of this thesis was to investigate the impact of chips basic density of eucalyptus in the dissolving pulp process. The dissolving pulp process method followed the APRIL company process standard. The prehydrolysis temperature was set at 110 oC to 165 oC with ramping 2 oC/min, neutralization temperature was set at 150 oC and the mild cooking temperature at 155 oC, while the cooking chemical concentration effective alkali 20% and sulfidity 30% were kept constant but the H-Factor targets were varied. The physical and chemical properties of eucalyptus were analyzed and the unbleached pulp produced was then analyzed for screened pulp yield, lignin content, pentosan, viscosity, and brightness. Furthermore, the fiber morphology was investigated with SEM and the lignin structure was investigated with 2D-NMR. The findings indicate that the high basic density eucalyptus wood exhibited superior behaviors and demonstrated ideal raw material in dissolving pulp production. The results of lower pentosan levels attributed to lower hemicellulose content, and higher S/G ratio were favorable in the dissolving pulp process. Moreover, the higher basic density of the wood chips resulting in higher screened pulp yield and achieved lower specific wood consumption have a huge positive economy. Additionally, it can lower the logistics cost. Hence, high basic density eucalyptus wood has good potential for future development and larger plantations.

Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs). The continuous scaling of CMOS has brought the Si MOSFET to its physical technology limit and the replacement of Si channel with Ge channel is required. However, the performance of Ge MOSFETs suffers from Ge/oxide interface quality and reliability problems, which originates from the charge traps and defect states in the oxide or at the Ge/oxide interface. The sub-oxide layers composed of GeII states at the Ge/GeO2 interface seems unavoidable with normal passivation methods like hydrogen treatment, which has poor electrical properties and is related to the reliability problem. On the other hand, ReRAM works by formation and rupture of O vacancy conducting filaments, while how this process happens in atomic scale remains unclear. In this thesis, density functional theory is applied to investigate the defect behaviours in oxides to address existing issues in these electronic devices. In chapter 3, the amorphous atomic structure of doped GeO2 and Ge/GeO2 interface networks are investigated to explain the improved MOSFET reliability observed in experiments. The reliability improvement has been attributed to the passivation of valence alternation pair (VAP) type O deficiency defects by doped rare earth metals. In chapter 4, the oxidation mechanism of GeO2 is investigated by transition state simulation of the intrinsic defect diffusion in the network. It is proposed that GeO2 is oxidized from the Ge substrate through lattice O interstitial diffusion, which is different from SiO2 which is oxidized by O2 molecule diffusion. This new mechanism fully explains the strange isotope tracer experimental results in the literature. In chapter 5, the Fermi level pinning effect is explored for metal semiconductor electrical contacts in Ge MOSFETs. It is found that germanides show much weaker Fermi level pinning than normal metal on top of Ge, which is well explained by the interfacial dangling bond states. These results are important to tune Schottky barrier heights (SBHs) for n-type contacts on Ge for use on Ge high mobility substrates in future CMOS devices. In chapter 6, we investigate the surface and subsurface O vacancy defects in three kinds of stable TiO2 surfaces. The low formation energy under O poor conditions and the +2 charge state being the most stable O vacancy are beneficial to the formation and rupture of conducting filament in ReRAM, which makes TiO2 a good candidate for ReRAM materials. In chapter 7, we investigate hydrogen behaviour in amorphous ZnO. It is found that hydrogen exists as hydrogen pairs trapped at oxygen vacancies and forms Zn-H bonds. This is different from that in c-ZnO, where H acts as shallow donors. The O vacancy/2H complex defect has got defect states in the lower gap region, which is proposed to be the origin of the negative bias light induced stress instability.

L’étude des propriétés d’équilibre d’un système Coulombien quantique à plusieurs composantes présente un intérêt théorique fondamental, au-delà de ses nombreuses applications. Le mélange hydrogène-hélium est omniprésent dans la nébuleuse interstellaire ou les planètes géantes, et c’est aussi le constituant majoritaire du Soleil, où les interactions entre électrons et noyaux sont purement électrostatiques en première approximation.Ce travail est dévolu à l’équation d’état de ce mélange vu comme un plasma quantique constitué de protons, de noyaux d’Hélium et d’électrons. Dans ce cadre, nous développons des méthodes numériques pour estimer des intégrales de chemin représentant des ingrédients essentiels. En outre, nous construisons une nouvelle version de la diagrammatique à la Mayer resommée bien adaptée à nos objectifs.Tout d’abord, nous améliorons le double développement basse température et basse densité, dit SLT, pour l’hydrogène pur, grâce à de meilleures estimations des termes à trois corps, les résultats étant par ailleurs comparés à la fameuse équation d’état OPAL. Les densités plus élevées sont atteintes de manière non-perturbative, en utilisant des fonctions de partition d’entités recombinées suffisamment précises. Ainsi l’ionisation par pression est décrite sur une base théorique robuste. Nous étudions également d’autres quantités d’équilibre, comme l’énergie interne et la vitesse du son. Dans la dernière partie, nous calculons l’équation d’état du mélange hydrogène-hélium en incluant les effets d’écran associés aux ions He+, ainsi que des corrections à la Debye déterminées de manière auto-cohérente. Nos résultats nous permettent de comprendre le contenu physique d’approches ad-hoc et de déterminer leurs régimes de validité. Nous obtenons aussi une description plus fiable du mélange, qui devrait être précise le long de l'adiabate du Soleil. / The study of the thermodynamic properties of a multi-component quantum Coulomb system is of fundamental theoretical interest and has, beyond that, a wide range of applications. The Hydrogen-Helium mixture can be found in the interstellar nebulae and giant planets, however the most prominent example is the Sun. Here the interaction between the electrons and the nuclei is almost purely electrostatic.In this work we study the equation of state of the Hydrogen-Helium mixture starting from first principles, meaning the fundamental Coulomb interaction of its constituting particles. In this context we develop numerical methods to study the few-particle clusters appearing in the theory by using the path integral language. To capture the effects of the long-range Coulomb interaction between the fundamental particles, we construct a new version of Mayer-diagrammatic, which is appropriate for our purposes. In a first step, we ameliorate the scaled-low-temperature (SLT) equation of state, valid in the limit of low density and low temperature, by taking three-body terms into account and we compare the predictions to the well-established OPAL equation of state. Higher densities are accessed by direct inversion of the density equations and by the use of cluster functions that include screening effects. These cluster functions put the influence of screening on the ionization, unto now treated ad-hoc, on a theoretically well-grounded basis. We also inspect other equilibrium quantities such as the speed of sound and the inner energy. In the last part we calculate the equation of state of the Hydrogen-Helium mixture including the charged He+ ions in the screening process. Our work gives insights in the physical content of previous phenomenological descriptions and helps to better determine their range of validity. The equation of state derived in this thesis is expected to be very precise as well as reliable for conditions found in the Sun.