[pt] O processo de revestimento por extrusão é um método muito utilizado na manufatura de diversos produtos. Ele pertence à uma classe de processos de revestimento chamada revestimento com vazão pré-fixada: para operações em regime permanente, a espessura da camada de líquido revestida é definida pela vazão na entrada do equipamento e pela velocidade do substrato. Para diversas aplicações, o líquido de revestimento é uma suspensão de partículas. A abordagem comumente usada é analisar o escoamento como se o fluido fosse Newtoniano, onde sua viscosidade é avaliada pela concentração média de partículas. Porém, dados experimentais mostram que a distribuição de partículas não é uniforme em escoamentos com cisalhamento. Além disso, a distribuição de partículas no filme após o processo de revestimento afetará a estrutura final do filme e, consequentemente, a qualidade final do produto. Portanto, é importante entender os fundamentos do processo de revestimento com suspensão de partículas para melhor descrever este processo e prever comportamentos desse escoamento. O objetivo do presente trabalho é estudar diferentes mecanismos de migração de partículas em suspensão que podem afetar a distribuição de partículas no filme revestido; como mecanismos de difusão e sedimentação. O modelo apresentado leva em consideração a dependência da viscosidade pela concentração local de partículas e o efeito de Marangoni. Dois modelos diferentes foram usados para estudar o escoamento de Marangoni. No primeiro, o transporte de partículas entre a superfície e o escoamento é considerado muito mais rápido que a difusão no escoamento de tal forma que o fluxo líquido é zero e a concentração de partículas na região do escoamento próxima à superfície. No segundo, um modelo mais completo, os efeitos de adsorção e dessorção de partículas pela interface é considerado. O sistema final de equações e não-linear e, com as condições de contorno apropriadas, é resolvido pelo método de Galerkin em elementos finitos e pelo método de Newton. O escoamento é bi-dimensional e, portanto, elementos bi-dimensionais são utilizados para descrever o domínio do problema. Entretanto, para avaliar a concentração ao longo da superfície, foi necessário criar um elemento uni-dimensional. O acoplamento entre estas duas classes de elementos também é discutido. Os resultados mostram que a distribuição de partículas do filme revestido é uma forte função da espessura do filme e das propriedades da suspensão, como a densidade das partículas e coeficientes de difusão. O escoamento de Marangoni pode afetar o padrão de recirculação e a distribuição de concentração de partículas. Além disso, os resultados mostram que a adsorção e dessorção de partículas na interface afetam fortemente a distribuição de partículas. / [en] Slot coating is a common method in the manufacturing of a wide variety of products. It belongs to a class of coating method known as premetered coating: in a steady state operation, the thickness of the coated liquid layer is set by the flow rate fed to the die and the speed of the substrate moving past, and is independent of other variables of the process. For many applications, the coating liquid is a particle suspension. The commom simplified approach is to study the flow as Newtonian and evaluate its viscosity based on the average particle concentration. However, experimental data shows that particle distribution is in fact non-uniform in shear flows. Moreover, particle distribution along the film thickness during the coating process will affect the final fim structure and consequently product performance. Hence, it is important to understand the fundamentals of coating process with particle suspension to better describe and predict the behavior of the flow and the particle distribution in the coated layer. The goal of the present work is to study different particle migration mechanisms in a suspension that may affect particle distribution in the coated film; such as diffusive mechanisms and sedimentation. The model presented takes into account the viscosity dependency and local particle concentration and surface-active particles, i.e. Marangoni effect. Two different approaches were used to study Marangoni flow. First, the bulk-interface transport is considered much faster than bulk diffusion such that the net flux is zero and surface concentration is equal bulk concentration. The second, more complete model, considers adsorption and desorption fluxes from the interface. The non-linear system of equations, with appropriate boundary conditions, is solved by Galerkin Finite Element Method and Newton s Method. The flow is two-dimensional and therefore two-dimensional elements are used to describe flow domain. Nonetheless, in order to evaluate particle concentration along the interface a one-dimensional element was created. The coupling between those two classes of elements of discussed. The results show that the particle distribution on the coated layer is a strong function of the film thickness and suspension properties, such as particle density and diffusion coefficients. The Marangoni flow associated with surface tension gradient due to particle concentration variation along the interface can change the recirculation pattern and particle concentration distribution. Furthermore, the results show that particle adsorption and desorption from interface have a strong effect on the particle distribution.

The betavoltaic battery is a type of micro nuclear battery that harvests beta emitting radioactive decay energy using semiconductors. The literature results suggest that a better model is needed to design a betavoltaic battery. This dissertation creates a comprehensive model that includes all of the important factors that impact betavoltaic battery output and efficiency. Recent advancements in micro electro mechanical systems (MEMS) necessitate an onboard miniaturized power source. As these devices are highly functional, longevity of the power source is also preferred. Betavoltaic batteries are a very promising power source that can fulfill these requirements. They can be miniaturized to the size of a human hair. On the other hand, miniaturization of chemical batteries is restricted by low energy density. That is why betavoltaics are a viable option as a power source for sophisticated MEMS devices. They can also be used for implantable medical devices such as pacemakers; for remote applications such as spacecraft, undersea exploration, polar regions, mountains; military equipment; for sensor networks for environmental monitoring; and for sensors embedded in bridges due to their high energy density and long lifetime (up to 100 years). A betavoltaic battery simulation model was developed using Monte Carlo particle transport codes such as MCNP and PENELOPE whereas many researchers used simple empirical equations. These particle transport codes consider the comprehensive physics theory for electron transport in materials. They are used to estimate the energy deposition and the penetration depth of beta particles in the semiconductors. A full energy spectrum was used in the model to take into account the actual radioactive decay energy of the beta particles. These results were compared to the traditional betavoltaic battery design method of estimating energy deposition and penetration depth using monoenergetic beta average energy. Significant differences in results were observed that have a major impact on betavoltaic battery design. Furthermore, the angular distribution of the beta particles was incorporated in the model in order to take into account the effect of isotropic emission of beta decay. The backscattering of beta particles and loss of energy with angular dependence were analyzed. Then, the drift-diffusion semiconductor model was applied in order to estimate the power outputs for the battery, whereas many researchers used the simple collection probability model neglecting many design parameters. The results showed that an optimum junction depth can maximize the power output. The short circuit current and open circuit voltage of the battery varied with the semiconductor junction depth, angular distribution, and different activities. However, the analysis showed that the analytical results overpredicted the experimental results when self-absorption was not considered. Therefore, the percentage of self-absorption and the source thickness were estimated using a radioisotope source model. It was then validated with the thickness calculated from the specific activity of the radioisotope. As a result, the battery model was improved significantly. Furthermore, different tritiated metal sources were analyzed and the beta fluxes were compared. The optimum source thicknesses were designed to increase the source efficiencies. Both narrow and wide band gap semiconductors for beryllium tritide were analyzed. / PHD

Le polymère poreux (PM) associe les avantages double des matériaux poreux et des polymères, ayant la structure unique de pore, la porosité supérieure et la densité inférieure, ce qui possède une valeur d’application importante dans les domaines de l'adsorption, le soutien de catalyseur, le séparateur de batterie, la filtration, etc. Actuellement, il existe plusieurs façons de préparer le PM, comme la méthode de gabarit, la méthode de séparation de phase, la méthode d'imagerie respiratoire, etc. Chacune des méthodes ci-dessus existe ses propres avantages, mais la préparation à grande échelle de PM à structure de pore contrôlable et aux fonctions spécifiques est toujours un objectif à long terme sur le domaine et l'un des principaux objectifs de ce mémoire. La co-extrusion de microcouche est une méthode pour produire de façon efficace et successive des polymères avec des structures de couches alternées, ayant les avantages de haute efficacité et faible coût. Par conséquent, sur les exigences structurelles de PM de l’application spécifique, ce mémoire a conçu le PM avec une structure spécifique et une co-extrusion de microcouche de manière créative combinée avec la méthode traditionnelle de préparation de PM (méthode de gabarit, méthode de séparation de phase), en combinant les avantages des deux méthodes, les PM avec une structure de pore idéale peuvent être préparés en grande quantité et l’on peut également explorer son application dans les séparateurs de batteries au lithium-ion et l'adsorption d'hydrocarbures aromatiques polycycliques.Le plus important, dans la deuxième partie de cet essai, se trouve que la simulation micro-numérique est utilisée pour étudier le transport et le dépôt de particules dans des milieux poreux pour explorer le mécanisme des matériaux poreux dans les domaines de l'adsorption et du séparateur de batterie. Le code de 3D-PTPO (un modèle tridimensionnel de suivi des particules combinant Python® et OpenFOAM®) est utilisé pour étudier le transport et le dépôt de particules colloïdales dans des milieux poreux, l’on adopte trois modèles (colonne, venturi et tube conique) pour représenter différentes formes de matériaux poreux. Les particules sont considérées comme des points matériaux pendant le transport, le volume des particules sera reconstitué et déposé comme partie de la surface du matériau poreux pendant le dépôt, la caractéristique principale de ce code est de considérer l'influence du volume des particules déposées sur la structure des pores, les lignes d'écoulement et le processus du dépôt des autres particules. Les simulations numériques sont d'abord conduites dans des capillaires simples, le travail de chercheurs de Lopez et d’autres est réexaminé en établissant un modèle géométrique tridimensionnel plus réaliste et il explore les mécanismes cachés derrière les règles de transmission et de dépôt. Par la suite, des simulations numériques sont effectuées dans des capillaires convergents-divergents pour étudier la structure des pores et l'effet de nombre Peclet sur le dépôt de particules. Enfin, l’on étudie l’effet double de l'hétérogénéité de surface et de l'hydrodynamique sur le comportement de dépôt de particules. / Due to the combination of the advantages of porous media and polymer materials, polymeric porous media possess the properties of controllable porous structure, easily modifiable surface properties, good chemical stability, etc., which make them applicable in a wide range of industrial fields, including adsorption, battery separator, catalyst carrier, filter, energy storage, etc. Although there exist various preparation methods, such as template technique, emulsion method, phase separation method, foaming process, electrospinning, top-down lithographic techniques, breath figure method, etc., the large-scale preparation of polymeric porous media with controllable pore structures and specified functions is still a long-term goal in this field, which is one of the core objectives of this thesis. Therefore, in the first part of the thesis, polymeric porous media are firstly designed based on the specific application requirements. Then the designed polymeric porous media are prepared by the combination of multilayer coextrusion and traditional preparation methods (template technique, phase separation method). This combined preparation method has integrated the advantages of the multilayer coextrusion (continuous process, economic pathway for large-scale fabrication, flexibility of the polymer species, and tunable layer structures) and the template/phase separation method (simple preparation process and tunable pore structure). Afterwards, the applications of the polymeric porous media in polycyclic aromatic hydrocarbons adsorption and lithium-ion battery separator have been investigated.More importantly, in the second part of the thesis, numerical simulations of particle transport and deposition in porous media are carried out to explore the mechanisms that form the theoretical basis for the above applications (adsorption, separation, etc.). Transport and deposition of colloidal particles in porous media are of vital important in other applications such as aquifer remediation, fouling of surfaces, and therapeutic drug delivery. Therefore, it is quite worthy to have a thorough understanding of these processes as well as the dominant mechanisms involved. In this part, the microscale simulations of colloidal particle transport and deposition in porous media are achieved by a novel colloidal particle tracking model, called 3D-PTPO (Three-Dimensional Particle Tracking model by Python® and OpenFOAM®) code. The particles are considered as a mass point during transport in the flow and their volume is reconstructed when they are deposited. The main feature of the code is to take into account the modification of the pore structure and thus the flow streamlines due to deposit. Numerical simulations were firstly carried out in a capillary tube considered as an element of an idealized porous medium composed of capillaries of circular cross sections to revisit the work of Lopez and co-authors by considering a more realistic 3D geometry and also to get the most relevant quantities by capturing the physics underlying the process. Then microscale simulation is approached by representing the elementary pore structure as a capillary tube with converging/diverging geometries (tapered pipe and venturi tube) to explore the influence of the pore geometry and the particle Péclet number (Pe) on particle deposition. Finally, the coupled effects of surface chemical heterogeneity and hydrodynamics on particle deposition in porous media were investigated in a three-dimensional capillary with periodically repeating chemically heterogeneous surfaces.

The fluid flow and tracer transport in a single rock fracture during shear processes has been an important issue in rock mechanics and is investigated in this thesis using Finite Element Method (FEM) and streamline particle tracking method, considering evolutions of aperture and transmissivity with shear displacement histories under different normal stresses, based on laboratory tests. The distributions of fracture aperture and its evolution during shear were calculated from the initial aperture fields, based on the laser-scanned surface roughness features of replicas of rock fracture specimens, and shear dilations measured during the coupled shear-flow-tracer tests in laboratory performed using a newly developed testing apparatus in Nagasaki University, Nagasaki, Japan. Three rock fractures of granite with different roughness characteristics were used as parent samples from which nine plaster replicas were made and coupled shear-flow tests was performed under three normal loading conditions (two levels of constant normal loading (CNL) and one constant normal stiffness (CNS) conditions). In order to visualize the tracer transport, transparent acrylic upper parts and plaster lower parts of the fracture specimens were manufactured from an artificially created tensile fracture of sandstone and the coupled shear-flow tests with fluid visualization was performed using a dye tracer injected from upstream and a CCD camera to record the dye movement. A special algorithm for treating the contact areas as zero-aperture elements was used to produce more accurate flow field simulations by using FEM, which is important for continued simulations of particle transport, but was often not properly treated in literature. The simulation results agreed well with the flow rate data obtained from the laboratory tests, showing that complex histories of fracture aperture and tortuous flow channels with changing normal stresses and increasing shear displacements, which were also captured by the coupled shear-flow tests of fracture specimens with visualization of the fluid flow. From the obtained flow velocity fields, the particle transport was predicted by the streamline particle tracking method with calculated flow velocity fields (vectors) from the flow simulations, obtaining results such as flow velocity profiles, total flow rates, particle travel time, breakthrough curves and the Péclet number, Pe, respectively. The fluid flow in the vertical 2-D cross-sections of a rock fracture was also simulated by solving both Navier-Stokes (NS) and Reynolds equations, and the particle transport was predicted by streamline particle tracking method. The results obtained using NS and Reynolds equations were compared to illustrate the degree of the validity of the Reynolds equation for general applications in practice since the later is mush more computationally efficient for large scale problems. The flow simulation results show that the total flow rate and the flow velocity predicted by NS equations are quite different from that as predicted by the Reynolds equation. The results show that a roughly 5-10 % overestimation on the flow rate is produced when the Reynolds equation is used, and the ideal parabolic velocity profiles defined by the local cubic law, when Reynolds equation is used, is no longer valid, especially when the roughness feature of the fracture surfaces changes with shear. These deviations of flow rate and flow velocity profiles across the fracture aperture have a significant impact on the particle transport behavior and the associated properties, such as the travel time and Péclet number. The deviations increase with increasing flow velocity and become more significant when fracture aperture geometry changes with shear. The scientific findings from these studies provided new insights to the physical behavior of fluid flow and mass transport in rock fractures which is the scientific basis for many rock mechanics problems at the fundamental level, and with special importance to rock engineering problems such as geothermal energy extraction (where flow rate in fractures dominates the productivity of a geothermal energy reservoir) and nuclear waste repositories (where radioactive nuclides transport through fractures dominates the final safety evaluations) in fractured rocks. / Vätskeflödet och spårämnestransporten i en enskild bergsspricka under skjuvningsprocesser har varit ett viktigt ämne inom bergmekanik. I denna avhandling undersöks ämnet med hjälp av finita element metoden (FEM) och en strömlinjebaserad partikelspårningsmetod. Hänsyn tas till utveckling av öppningar och transmissivitet med skjuvningens förflyttningshistoria under olika normala belastningar baserat på laboratorietester. Fördelningen av spricköppningar och deras utveckling under skjuvning beräknades från de initiala öppningsfälten baserat på det laserscannade provets ytas grovhetskännetecken sam tskjuvningsöppningar uppmätta under de kopplade skjuvning-flöde-spårämneslaboratorietesterna som utförts med nyutvecklad testapparatur i Nagasaki Universitet i Nagasaki, Japan. Tre bergssprickor i granit med olika grovhetskarakteristika användes som utgångsprover från vilka nio gipskopior gjordes. Kopplade skjuvning-flödes tester utfördes sedan under tre normala belastningstillstånd (två nivåer med konstant normal last (KNL) och en konstant normal styvhetstillstånd (KNS). För att visualisera spårämnestransporten tillverkades en transparent övre del av sprickproverna av akryl och en nedre del av gipsbaserat på en kostgjord spänningsspricka i sandsten och de kopplade skjuvning-flödes testerna med vätskevisualisering utfördes med färgspårämne injekterat uppströms och en CCD kamera monterad ovanför för att registrera färgens rörelse. En särskild algoritm användes för att behandla kontaktytorna som nollöppningsämnen användes för att åstadkomma mer exakta flödesfältssimuleringar med FEM. Detta är viktigt för kontinuerliga simuleringar av partikelflöden men uppmärksammas oftast inte tillräckligt i litteraturen. Simuleringsresultaten överensstämde väl med de flödesnivådata som erhölls från laboratorietesterna vilket visade att komplexa historier av spricköppningar och invecklade flöden överensstämde med ändrade normala belastningar och ökande skjuvningsförflyttningar, vilket även fångades av de kopplade skjuvning-flödestesterna av sprickproverna genom visualisering av vätskeflödet. Från de erhållna flödesfälten förutsågs partikeltransporten genom en strömlinjebaserad partikelspårningsmetod med kalkylerade flödeshastighetsfält (vektorer) från flödessimuleringarna genom vilka resultat som flödeshastighetsprofiler, totala flödesnivåer,partikeltransporttid, genombrottskurvor samt Pécletnumret, Pe, erhölls. Vätskeflödet i det vertikala tvådimensionella tvärsnittet av en bergsspricka simulerades även genom att både Navier-Stokes (NS) och Reynoldsekvationerna löstes och partikeltransporten förutsågs genom den strömlinjebaserade partikelspårningsmetoden. Resultaten som erhöllsmed NS och Reynoldsekvationerna jämfördes för att illustrera graden av tillförlitlighet för Reynoldsekvationen för allmänna tillämpningar i praktiken då den senare är betydligt mer beräkningseffektiv för storskaliga problem. Resultaten från flödessimuleringarna visar att den totala flödesnivån och den totala flödeshastigheten förutsedda med NS ekvationer är helt annorlunda motsvarande värden som förutsågs med Reynoldsekvationen. Resultaten visar att en ca 5-10 % för hög uppskattning av flödesnivån erhålls då Reynoldsekvationen används och de ideala parabola hastighetsprofilerna, som definieras av den lokala kubiklagen när Reynoldsekvationen används, inte längre är giltiga särskilt när sprickytornas grovhetskarakteristika ändras med skjuvning. De här avvikelserna i flödesnivå och flödeshastighetsprofiler längs med spricköppningen har en betydande påverkan på partikeltransportuppträdande och de tillhörande egenskaperna såsom rörelsetid och Pécletnummer. Avvikelserna ökar med ökande flödeshastighet och blir mer signifikanta när spricköppningarnas geometri ändras med skjuvning. Forskningsresultaten från dessa studier gav nya insikter i de fysiska uppträdandet av vätskeflöde och masstransporter i bergssprickor vilket är den vetenskapliga basen för många bergmekanikproblem på grundläggande nivå och som har särskild vikt för bergstekniksproblem såsom geotermisk energiutvinning (där flödesnivå i sprickor dominerar produktiviteten för en geotermisk energikälla) och kärnavfallsförvaringsplatser (där transporten av radioaktiva nuklider genom sprickor dominerar den slutgiltigasäkerhetsutvärderingen) i sprickigt berg. / QC 20100803

Im Grundwasser mobile Feststoff-Partikel stehen im Verdacht, den Transport schwerlöslicher Schadstoffe zu begünstigen. Die Partikel-Konzentration im Wasser lässt sich aber nur mittels einer aufwändigen Probenahme bestimmen. Vor diesem Hintergrund wurden im Rahmen dieser Arbeit Feld- und Laborversuche durchgeführt. In Feldversuchen zur Probenahme wurde festgestellt, dass für eine Stabilisierung der Partikel-Anzahl-Konzentration (CN in Partikel>Nachweisgrenze/L) die Dauer der Probenahme ausschlaggebend ist, nicht das insgesamt geförderte Volumen. Eine hohe Förderrate hat dabei nicht automatisch eine stärkere Mobilisierung von Partikeln aus dem Partikel-Depot im Umfeld der Messstelle zur Folge, wie es häufig postuliert wird. Die Gewinnung einer repräsentativen Partikelprobe macht eine Probenahme-Dauer von mindestens 5, häufig sogar über 10 oder 12 Stunden erforderlich. Empfehlungen zur Probenahme wurden erarbeitet. Es wurde aber festgestellt, dass sich stabilisierte Werte für CN als Funktion der Förderdauer (t in min) nach CN = a ? t^(-½) ungefähr abschätzen lassen, wenn der Parameter a über CN nach ca. 60 Minuten ermittelt wird. Bei Wässern mit Sauerstoff-Konzentrationen über ca. 1 mg/L kann überdies auch die Verteilung der Partikel auf einzelne Größenklassen bereits nach dieser Zeit ermittelt werden; bei sauerstoffärmeren Wässern verändert sie sich später noch. Angesichts einer starken Variation von CN einer Messstelle ist es generell aber nur möglich, eine Größenordnung für die Hintergrundkonzentration anzugeben. Von Messstelle zu Messstelle sind große Unterschiede bei CN festzustellen. Die Konzentration ist dabei nicht eindeutig abhängig von der Lithologie des Grundwasserleiters oder der Zusammensetzung des Grundwassers. Allerdings konnte eine schwache Korrelation mit dem Redox-Potential (Eh in mV) des Wassers gefunden werden (CN = 1,8?10^6?e^( 0,0087?Eh) [Partikel>2,58µm/L]; r² ≈ 0,46). Hierüber besteht die Möglichkeit, CN eines Grundwassers auch ohne Partikelmessung abzuschätzen. Insgesamt bewegen sich die Partikel-Massen-Konzentrationen (C in mg/L) der beprobten Wässer meist im Bereich von <1 mg/L, öfters sogar <0,1 mg/L, wenn die im Verlaufe von Probenahme und Messung ausgefällten Fe- und Mn-Oxide nicht berücksichtigt werden. Solche Konzentrationen sind vermutlich kaum in der Lage, relevante Mengen selbst sehr hydrophober Schadstoffen aufzunehmen und zu transportieren. Versuche mit Phenanthren ergaben zudem, dass es anscheinend weniger an bereits in Suspension befindliche Partikel sorbiert, sondern vielmehr in sorbiertem oder kristallinen Zustand aus dem Depot erodiert wird. In Laborversuchen wurde weiter gezeigt, dass in natürlichen Sedimenten ein großes Depot mobilisierbarer Partikel vorhanden ist, das Partikel über einen sehr langen Zeitraum kontinuierlich abgeben kann. Durchbruchsversuche ergaben außerdem, dass ein Großteil zugegebener Partikel bei der Passage durch eine Sedimentprobe zurückgehalten und nur sehr allmählich wieder abgegeben wird. Allerdings war auch ein schneller (präferentieller) Durchbruch zu verzeichnen. In Modellrechnungen konnte gezeigt werden, dass sich ein solcher Partikeltransport weder über eine Filterfunktion noch über die Transportgleichung zufrieden stellend berechnen lässt. Daher ist es nötig, einerseits einen bevorzugten Transport und andererseits eine starke Retardation zu berücksichtigen. Letzteres kann am besten über verschiedene Retardationsfaktoren oder ein dynamisches Partikel-Depot mit Anlagerungs- und Ablösungskonstanten geschehen. / Solid particles that are mobile in groundwater are suspected to enhance the transport of hardly soluble contaminants. But particle concentrations in water can only be measured using time-consuming sampling-procedures. On this background field- and laboratory-experiments were conducted in this work. In field experiments on sampling it turned out, that sampling time is crucial for stabilizing particle number-concentration (CN in particles>detection limit/L), not the volume sampled. A high sampling rate does not -as often argued- automatically result into higher mobilization of particles from the particle-depot in the vicinity of the sampling-well. Obtaining a representative particle sample requires a sampling-time of at least 5, often even more than 10 or 12 hours. In this work recommendations on sampling are given. It was noticed that stabilized values of CN can be estimated as function of sampling time (t in min) by CN = A ? t^(-½), if parameter A is calculated using CN after about 60 minutes. In waters having oxygen-concentrations above approximately 1 mg/L even distribution of the particles into size classes can be estimated after this time; in oxygen-poor waters size-distributions stabilized much later. Because of strong variations of CN in a single measuring well it is generally only possible to give the magnitude of the background-particle-concentration. But among several measuring wells CN may differ by several magnitudes. The concentrations do neither definitely depend upon the lithology of the aquifer nor on the groundwater-composition. But a weak correlation to the redox-potential (Eh in mV) can be found (CN = 1.8 ? 10^6 ? e^( 0.0087 ? Eh) [particles>2.58µm/L]; r² ≈ 0,46). Using this connection it is possible to estimate a magnitude of CN of a groundwater without even measuring particles. Over all particle mass-concentrations (C in mg/L) of all sampled groundwaters were almost always <1 mg/L, often even <0.1 mg/L, at least if iron- and manganese-oxides that precipitated during measurements were ignored. Such particle concentrations are probably hardly capable of adsorbing and carrying relevant amounts of contaminants, even very hydrophobic ones. Experiments using phenanthrene in contaminated sand additionally showed that it is probably hardly adsorbed onto already suspended particles, but mostly eroded from the particle depot in adsorbed or crystalline state. In laboratory experiments it was further shown that there is a huge depot of mobilizable particles in natural sediments that can continually release particles over a very long period of time. Break-through-experiments showed in addition that a large part of particles fed into the system are retained during the passage through a sediment sample and that they are re-released only very slowly. However, there also was a fast (preferential) break-through. In model calculations it could be shown that such a particle transport can neither be sufficiently described by the filter-function nor by the transport equation. Because of that it is necessary to take into consideration a preferential transport on the one hand and a strong retardation on the other. The last one can at the best be described by several retardation-factors or a dynamic particle-depot having constant attachment- and detachment rates.

Fundação Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro / Como eventos de fissão induzida por nêutrons não ocorrem nas regiões nãomultiplicativas de reatores nucleares, e.g., moderador, refletor, e meios estruturais, essas regiões não geram potência e a eficiência computacional dos cálculos globais de reatores nucleares pode portanto ser aumentada eliminando os cálculos numéricos explícitos no interior das regiões não-multiplicativas em torno do núcleo ativo. É discutida nesta dissertação a eficiência computacional de condições de contorno aproximadas tipo albedo na formulação de ordenadas discretas (SN) para problemas de autovalor a dois grupos de energia em geometria bidimensional cartesiana. Albedo, palavra de origem latina para alvura, foi originalmente definido como a fração da luz incidente que é refletida difusamente por uma superfície. Esta palavra latina permaneceu como o termo científico usual em astronomia e nesta dissertação este conceito é estendido para reflexão de nêutrons. Este albedo SN nãoconvencional substitui aproximadamente a região refletora em torno do núcleo ativo do reator, pois os termos de fuga transversal são desprezados no interior do refletor. Se o problema, em particular, não possui termos de fuga transversal, i.e., trata-se de um problema unidimensional, então as condições de contorno albedo, como propostas nesta dissertação, são exatas. Por eficiência computacional entende-se analisar a precisão dos resultados numéricos em comparação com o tempo de execução computacional de cada simulação de um dado problema-modelo. Resultados numéricos para dois problemas-modelo com de simetria são considerados para ilustrar esta análise de eficiência. / As neutron fission events do not take place in the non-multiplying regions of nuclear reactors, e.g., moderator, reflector, and structural core, these regions do not generate power and the computational efficiency of nuclear reactor global calculations can hence be improved by eliminating the explicit numerical calculations within the non-multiplying regions around the active domain. Discussed here is the computational efficiency of approximate discrete ordinates (SN) albedo boundary conditions for two-energy group eigenvalue problems in X,Y geometry. Albedo, the Latin word for whiteness, was originally defined as the fraction of incident light reflected diffusely by a surface. This Latin word has remained the usual scientific term in astronomy and in this dissertation this concept is extended for the reflection of neutrons. The non-standard SN albedo substitutes approximately the reflector region around the active domain, as we neglect the transverse leakage terms within the nonmultiplying reflector. Should the problem have no transverse leakage terms, i.e., onedimensional slab geometry, then the offered albedo boundary conditions are exact. By computational efficiency we mean analyzing the accuracy of the numerical results versus the CPU execution time of each run for a given model problem. Numerical results to two symmetric test problems are shown to illustrate this efficiency analysis.

É presentada nesta dissertação uma análise espectral das equações de transporte de nêutrons, independente do tempo, em geometria unidimensional e bidimensional, na formulação de ordenadas discretas (SN), utilizando o modelo de uma velocidade e multigrupo, considerando meios onde ocorrem o fenômeno da fissão nuclear. Esta análise espectral constitui-se na resolução de problemas de autovalores e respectivos autovetores, e reproduz a expressão para a solução geral analítica local das equações SN (para geometria unidimensional) ou das equações nodais integradas transversalmente (geometria retangular bidimensional) dentro de cada região homogeneizada do domínio espacial. Com a solução geral local determinada, métodos numéricos, tais como os métodos de matriz de resposta SN, podem ser derivados. Os resultados numéricos são gerados por programas de computadores implementados em MatLab, versão 2012, a fim de verificar a natureza dos autovalores e autovetores correspondentes no espaço real ou complexo. / Presented in this dissertation is a spectral analysis of the neutron transport equations in the slab and X, Y geometry time-independent discrete ordinates formulation using the one-speed and multigroup model in neutron fission reacting media. This spectral analysis is bared on solving eigenvalue problems and yields the expression for the local general solution of the equations (for slab geometry) or of the transverse integrated nodal equations (for multidimensional rectangular geometry) within each homogenized region of the domain. With the local general solution so determined, a number of coarse-mesh numerical methods, such as the response matrix methods, can be derived. Numerical results are generated by computer program s implemented in MatLab, version 2012, in order to verify the nature of the eigenvalues and corresponding eigenvectors in real or complex space.

Fundação Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro / Como eventos de fissão induzida por nêutrons não ocorrem nas regiões nãomultiplicativas de reatores nucleares, e.g., moderador, refletor, e meios estruturais, essas regiões não geram potência e a eficiência computacional dos cálculos globais de reatores nucleares pode portanto ser aumentada eliminando os cálculos numéricos explícitos no interior das regiões não-multiplicativas em torno do núcleo ativo. É discutida nesta dissertação a eficiência computacional de condições de contorno aproximadas tipo albedo na formulação de ordenadas discretas (SN) para problemas de autovalor a dois grupos de energia em geometria bidimensional cartesiana. Albedo, palavra de origem latina para alvura, foi originalmente definido como a fração da luz incidente que é refletida difusamente por uma superfície. Esta palavra latina permaneceu como o termo científico usual em astronomia e nesta dissertação este conceito é estendido para reflexão de nêutrons. Este albedo SN nãoconvencional substitui aproximadamente a região refletora em torno do núcleo ativo do reator, pois os termos de fuga transversal são desprezados no interior do refletor. Se o problema, em particular, não possui termos de fuga transversal, i.e., trata-se de um problema unidimensional, então as condições de contorno albedo, como propostas nesta dissertação, são exatas. Por eficiência computacional entende-se analisar a precisão dos resultados numéricos em comparação com o tempo de execução computacional de cada simulação de um dado problema-modelo. Resultados numéricos para dois problemas-modelo com de simetria são considerados para ilustrar esta análise de eficiência. / As neutron fission events do not take place in the non-multiplying regions of nuclear reactors, e.g., moderator, reflector, and structural core, these regions do not generate power and the computational efficiency of nuclear reactor global calculations can hence be improved by eliminating the explicit numerical calculations within the non-multiplying regions around the active domain. Discussed here is the computational efficiency of approximate discrete ordinates (SN) albedo boundary conditions for two-energy group eigenvalue problems in X,Y geometry. Albedo, the Latin word for whiteness, was originally defined as the fraction of incident light reflected diffusely by a surface. This Latin word has remained the usual scientific term in astronomy and in this dissertation this concept is extended for the reflection of neutrons. The non-standard SN albedo substitutes approximately the reflector region around the active domain, as we neglect the transverse leakage terms within the nonmultiplying reflector. Should the problem have no transverse leakage terms, i.e., onedimensional slab geometry, then the offered albedo boundary conditions are exact. By computational efficiency we mean analyzing the accuracy of the numerical results versus the CPU execution time of each run for a given model problem. Numerical results to two symmetric test problems are shown to illustrate this efficiency analysis.

Ionizing radiation has a harmful potential to humans, so the protection of workers and public individuals is fundamental for the safe use of radiation in different practical purpose. Therefore, is necessary to set exposure limits to radiation using dosimetric quantities such as equivalent dose and effective dose. However equivalent and effective dose are not directly measured, so it is necessary calculate conversion coefficients (CC¡¦s) which relates this quantities with measured quantities such as particles fluence. In the literature exposure scenarios are, in general, built with simulator in the standing posture, but exposure of individuals to radiation can occur in other posture, so the aim of this work is calculate and compare the absorbed dose-to-fluence conversion coefficients (DT/ ¶) and effective dose-to-fluence conversion coefficients (E/ ¶) for the female hybrid simulator (UFHADF) in the standing and sitting posture and for the male hybrid simulator (UFHADM) in the standing posture using the Monte Carlo code MCNPX for monoenergetic protons from 2 MeV to 10 GeV and in the antero posterior (AP), postero anterior (PA), right lateral (RLAT), left lateral (LLAT), rotational (ROT) and isotropic (ISO) exposure scenarios. Comparing the CC¡¦s between standing and sitting posture of UFHADF simulator, it was observed that in the AP and PA irradiation geometry the relative differences in the head, chest and the superior abdomen organs were not relevant. However in the others irradiation geometries, for some organs in the abdomen and chest region differences in CC¡¦s were observed. The organs that presented more differences in CC¡¦s were uterus (538 % in RLAT geometry), bladder (80 % in ROT geometry) and ovaries (2861 % in LLAT geometry) since this organs are located in the lower abdominal region, in which the position of legs and arms are different between standing and sitting posture. Calculate the DT/ ¶ e E/ ¶ nconversion coefficients using simulator in the sitting posture is important to estimate more precisely the dose in individuals exposed to radiation in actual scenarios. / As radiacoes ionizantes tem um potencial danoso aos seres humanos e, por isso, a protecao de trabalhadores e de individuos do publico e essencial para o uso seguro das mesmas nos diversos fins praticos. Desta forma, e necessario estabelecer limites de exposicao com relacao a estes tipos de radiacao e, para tanto, sao utilizadas grandezas dosimetricas como a dose equivalente e a dose efetiva. Como a dose equivalente e a dose efetiva nao sao medidas diretamente faz-se necessario o calculo de coeficientes de conversao (CC¡¦s) em ambito computacional, pois eles relacionam estas grandezas com grandezas mensuraveis, como a fluencia de particulas. Como na literatura os cenarios de exposicao sao, em geral, construidos com simuladores implementados na postura vertical e nem sempre a exposicao de individuos a radiacao ocorre nessa postura, esse trabalho tem como finalidade, utilizar o codigo de transporte de radiacao Monte Carlo MCNPX e o simulador antropomorfico adulto feminino UFHADF nas posturas vertical e sentada e o simulador masculino UFHADM na postura vertical para obter e comparar os coeficientes de conversao para dose absorvida (DT) e dose efetiva (E) em termos da fluencia (£X) (DT/£X e E/£X) para protons monoenergeticos de 2 MeV ate 10 GeV, para os cenarios de irradiacao antero-posterior (AP), postero-anterior (PA), lateral direito (RLAT), lateral esquerdo (LLAT), rotacional (ROT) e isotropico (ISO). Na comparacao dos CC¡¦s entre o simulador UFHADF nas posturas vertical e sentada, foi observado que a diferenca relativa entre os CC¡¦s nos orgaos da regiao da cabeca, do torax e do abdomen superior nao foram relevantes nas geometrias de irradiacao AP e PA. Ja nas demais geometrias de irradiacao, para alguns orgaos da regiao do abdomen e torax diferencas nos CC¡¦s foram observadas. Os orgaos que mais apresentaram diferencas nos CC¡¦s foram o utero (538 % na geometria RLAT), a bexiga (80 % na geometria ROT) e os ovarios (2861 % na geometria LLAT) que se localizam na regiao abdominal inferior, regiao onde ha a diferenca na posicao das pernas e bracos do simulador. Assim, o calculo dos coeficientes de conversao DT/ ¶ e E/ ¶ utilizando simuladores antropomorficos na postura sentada e importante para uma estimativa mais precisa da dose em individuos submetidos a cenarios reais de exposicao a radiacao.

É presentada nesta dissertação uma análise espectral das equações de transporte de nêutrons, independente do tempo, em geometria unidimensional e bidimensional, na formulação de ordenadas discretas (SN), utilizando o modelo de uma velocidade e multigrupo, considerando meios onde ocorrem o fenômeno da fissão nuclear. Esta análise espectral constitui-se na resolução de problemas de autovalores e respectivos autovetores, e reproduz a expressão para a solução geral analítica local das equações SN (para geometria unidimensional) ou das equações nodais integradas transversalmente (geometria retangular bidimensional) dentro de cada região homogeneizada do domínio espacial. Com a solução geral local determinada, métodos numéricos, tais como os métodos de matriz de resposta SN, podem ser derivados. Os resultados numéricos são gerados por programas de computadores implementados em MatLab, versão 2012, a fim de verificar a natureza dos autovalores e autovetores correspondentes no espaço real ou complexo. / Presented in this dissertation is a spectral analysis of the neutron transport equations in the slab and X, Y geometry time-independent discrete ordinates formulation using the one-speed and multigroup model in neutron fission reacting media. This spectral analysis is bared on solving eigenvalue problems and yields the expression for the local general solution of the equations (for slab geometry) or of the transverse integrated nodal equations (for multidimensional rectangular geometry) within each homogenized region of the domain. With the local general solution so determined, a number of coarse-mesh numerical methods, such as the response matrix methods, can be derived. Numerical results are generated by computer program s implemented in MatLab, version 2012, in order to verify the nature of the eigenvalues and corresponding eigenvectors in real or complex space.