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Die Verschmutzung von Süßgewässern mit organischen Mikroschadstoffen ist ein Problem, das sich weltweit zunehmend verschärft. Die vorliegende Doktorarbeit soll zu einem besseren Verständnis des Verhaltens einzelner Mikroschadstoffe und deren Transformationsprodukten in Flüssen beitragen, sowie die Rolle relevanter Einflussfaktoren untersuchen. Verhalten verschiedener Stoffe wurde im Oberflächenwasser eines urbanen Flusses analysiert. Es zeigte sich, dass die Sonneneinstrahlung für einige Verbindungen der wichtigste Einflussfaktor ist, während andere eher biologisch abgebaut wurden. Die Mahd von Makrophyten hatte ebenfalls stoffspezifische Folgen auf den Abbau. Um langfristige Variabilität von Stofftransport besser zu verstehen wurde eine neue Methode zur Schätzung des Stofftransports anhand von Schwankungen der elektrischen Leitfähigkeit getestet. Einige Stofftransportparameter änderten sich über die Jahreszeiten hinweg und transiente Speicherung unterschied sich zwischen den Flussabschnitten. Um im Besonderen den Einfluss von mikrobieller Diversität und von hyporheischem Austausch zu bewerten, wurde ein Meskosmenexperiment mit 20 rezirkulierenden Fließrinnen entwickelt. Es konnte festgestellt werden, dass vor allem mikrobielle Diversität einen starken Einfluss hat. Der neue Versuchsaufbau kann zukünftig für die Untersuchung weiterer Variablen Verwendung finden. Schließlich wurden Mikroschadstoffe und Transformationsprodukte in der hyporheischen Zone der Fließrinnen analysiert. Das Verhalten war sowohl stoffspezifisch als auch fließwegspezifisch. Die Ergebnisse unterstreichen die Bedeutung des oberflächennahen, hyporheischen Austauschs auf den Stoffabbau. Im Allgemeinen konnte die hohe Variabilität des Abbaus von Mikroschadstoffen mit besonderer Relevanz der hyporheischen Zone und der mikrobiellen Diversität nachgewiesen werden. Diese Faktoren sollten in zukünftigen Forschungsvorhaben besonders berücksichtigt werden. / Contamination of freshwaters with organic micropollutants is a worldwide emerging problem. The present thesis aims to contribute to a better understanding of the variability of the behaviour of individual micropollutants, the formation of transformation products in rivers and the specific role of relevant influencing factors. The behaviour of several substances was investigated in the surface water of an urban river by accounting for spatial and temporal dynamics. Solar radiation was identified to be the major driver for some compounds, while others were more susceptible to biodegradation. The response to macrophyte removal was also compound-specific. To better understand long-term variability of solute transport on a reach-scale a new method to estimate solute transport by use of electrical conductivity fluctuations was proposed and tested. Some solute transport metrics changed over the seasons and transient storage differed between river sections. To specifically assess the influence of microbial diversity and hyporheic exchange, a mesocosm experiment with 20 recirculating flumes was developed. It was found that microbial diversity in particular had a strong impact and the novel setup was suggested to be a useful method to test other variables in the future. Finally, the behaviour of micropollutants and transformation products in the hyporheic zone of the flumes was investigated on a centimeter-scale. The behaviour was found to be compound-specific as well as flowpath-specific. But several compounds were degraded most on the shortest, most oxic flowpath. The findings highlight the importance of shallow, small-scale hyporheic exchange for turnover of micropollutants. Generally, the high variability of micropollutant degradation depending on relevant influencing factors, specifically hyporheic exchange and microbial diversity, has been demonstrated. These factors are of great importance and need to be addressed and considered in future research.

Increased water- and fertilizer-use-efficiency in containerized crop production, via reduced water loss, enhances crop-available nutrients while reducing non-point source agrichemical contributions in accordance with regulatory standards. Previous studies detailed nutrient leaching patterns throughout crop production seasons, leaving little known about water and dissolved nutrient (solute) movement through soilless substrates during irrigation. The following experiments evaluated fundamental water and solute transport principles through pine-bark based substrates. 1) Ilex crenata Thunb. 'Bennett's Compactum' were grown in 2.7 L containers. Tensiometers detected wetting front (WF) movement throughout the substrate during irrigation. 2) Tracer solution (containing NO3-, PO43- and K+) and deionized water (DI) were applied to substrate-filled columns to characterize tracer breakthrough under saturated and unsaturated conditions. 3) Controlled-release fertilizer (CRF) was topdressed (surface-applied), incorporated (throughout substrate), dibbled (center of substrate) or not applied to fallow substrate, irrigated with DI and leachate analyzed to determine nutrient concentrations throughout irrigation. Tensiometers revealed that seasonal root growth affected substrate pre-irrigation moisture distribution. Wetting fronts channeled through the substrate before becoming thoroughly wetted. Tracer breakthrough occurred with less effluent volume under unsaturated conditions. Breakthrough of NO3- and PO43- was relatively conservative, though 37% of K+ was retained by the substrate. Leachate concentrations for topdressed and incorporated CRF peaked early (first 50mL effluent) before diminishing with continued leaching. Leachate concentrations for dibbled CRF initially increased (first 150mL leachate), plateaued and then diminished. These results show the relative rapidity which water and solutes move through pine-bark during irrigation and demonstrate methods for future research on within-irrigation solute transport. / Master of Science

La tomographie de résistivité électrique (ERT) est une méthode courante géophysique de terrain, souvent utilisée pour détecter et l’évolution suivre les panaches de polluants en zone saturée. L’ERT est cependant une méthode intégratrice dont la fiabilité des modèles est confronte aux problèmes de non unicité des solutions du problème inverse. Ces contraintes limitent l’interprétation des modèles a un aspect qualitatif de la distribution des contrastes de résistivité modélises en 2D ou 3D, résultant du choix des paramètres d’inversion et de l’association de paramètres du milieu non identifiables a l’échelle du volume poreux.Cette thèse propose de tester la faisabilité de la méthode pour quantifier les paramètres de transport de polluants et de solutés miscibles au contact des eaux souterraines, ainsi que la sensibilité des paramètres d’inversion les plus influents sur la modélisation.Les tests expérimentaux sont réalisés en laboratoire sur des empilements 2D de billes de verre sphériques (de l’ordre de la 100èn de μm) dans un réservoir en plexiglas transparent. Deux réseaux verticaux de 21 électrodes sont disposes sur les bords latéraux du réservoir pour effectuer le suivi ERT du traceur sale (NaCl dissout) a partir de 210 points de mesures en dipôle-dipôle transverse acquis toutes les 5 minutes afin d’optimiser la résolution temporelle. Le dispositif est également dispose face a un panneau lumineux permettant de réalise un suivi vidéo simultané du colorant.L’analyse vidéo révèle une propagation plus rapide du colorant sur les bords latéraux qui reste somme toute négligeable pour les débits a la pompe les plus faibles. En revanche les mesures ERT sont fortement perturbées par les effets résistant de la cellule plexiglas qui se répercutent sur les modèles. La normalisation des mesures de résistivité apparente à partir d’une série acquise à l’état initial permet de les atténuer fortement.La modélisation est particulièrement sensible au choix du maillage, aux normes appliques (L1 ou L2) sur les données et les paramètres, et au facteur d’amortissement _. Des valeurs trop élevées de _ et du facteur d’acceptance tendent à lisser les contrastes au niveau du front de dispersion et augmentent l’impact des effets des bords horizontaux sur D et _. A l’inverse, une modélisation contrainte par de faibles valeurs de α et du facteur d’acceptante donne des résultats plus proches l’analyse vidéo, mais produit des effets de bosses à l’avant et à l’arrière du front.La vitesse interstitiel u est indépendante du choix des paramètres d’inversion pour l’ERT. Pour les deux méthodes u est toujours inférieure au débit impose par la pompe, dont le décalage est exprimé par le facteur retard Rf . Les effets de retard résultent de l’adsorption du Na+ sur les surfaces des billes de verre chargées négativement qui retarde le front de dispersion du suivi ERT. Pour le suivi vidéo, la taille importante de la molécule du colorant favorise son piégeage dans les zones ou la perméabilité est plus faible, en plus d’une éventuelle affinité avec la surface solide. Les contrastes de conductivité et la stabilité de l’interface créent par la différence de densité entre les fluides testes ici n’ont pas d’influences significatives sur la dispersion qui est dominée par le débit impose a la pompe. Les estimations du coefficient de dispersion D en fonction du nombre de Péclet sont cohérentes avec la courbe théorique de Bachmat (1968). Cependant la dispersivité α augmente pour les vitesses d’écoulement les plus élevées. Les premières expérimentations de terrain réalises en 2D sur des sables de Fontainebleau présentent l’avantage de s’affranchir des effets de bords inhérents au laboratoire. En revanche la recalibration des données normalisées par la loi de Archie est plus complexe puisqu’il est nécessaire de tenir compte de l’état de saturation de la résistivité des fluides initialement présents. De plus l’erreur importante sur les modèles ne permet pas de déduire une estimation fiable des paramètres de transport u, α (ou D), et Rf . / Electrical resistivity tomography is a common geophysical method often used to detect and follow plumepollutants in aquifers. However ERT is an integrative method whose reliability of the models is faced tothe non-unicity of the inverse problem solutions. These constraints limit the interpretation to a qualitativeview of the resistivity contrasts modelled in 2D or 3D, resulting of the chosen inverse parameters and thecombination of several hydrodynamic paramaters related to the poral network.The purpose of this thesis was to test the abilities of the ERT imaging to quantify solute transport parametersin miscible displacement occurred in groundwater and the sensitivity of inverse parameters most affectingthe modelled dispersion front.Laboratory experiments are conducted on glass beads poured into a transparent plexiglas container. Twovertical lines of 21 stainless steel electrodes are fixed on the lateral sides of the container to perform the ERTmonitoring, of the NaCl dissolved in the tracer, from a sequence of 210 quadripole measurements acquiredin transverse dipole-dipole each 5 minutes. A light panel is placed behind the experimental device and avideo follow up of the dyed part of the tracer is acquired from the other side.Video analysis reveal a faster propagation of the dye in contact of the vertical edge, which is negligible forthe lowest flow rates imposed by the pump. In contrast, ERT mesurements are strongly disturbed by theresistant edges of the plexiglas container which affect the resulting models. Normalisation of the apparentresisitivity measurements acquired at the experimental stage and by the Archie’s law strongly tones downthese resistive artefacts.ERT modelling is here particularly sensitive to the grid mesh, the norm (L1 or L2 ) applied on data andparameters, and the damping factor λ. High values of λ and the cutoff factor tend to smooth the resistivityconstrasts in the area of the mixing front and increase the weight of the horizontal edge effects on D andα. While results from inverse modelling constraint by low λ and cutoff factors are much closer to the videoanalysis but with enhanced side slope effects at the rear and the front of the mixing area.The interstitial velocity u is independant of the chosen inverse parameters. For both methods u is alwaysinferior to the flow rate provided by the pump, whose the gap is expressed as a retardation factor Rf . Thisretardation is due to adsorption of Na+ on the beads surfaces, which contributes to delay the dispersionfront followed by ERT. The retardation expressed by the video analysis can be due to the important sizeof the molecule of the dye which is easily slowed down in lower permeability areas, added to an eventualaffinity to the solid surface.The ranges of fluid conductivity contrasts and stability of the interfaces tested here have no influences onthe dispersion which is dominated by the flow velocity u. Estimations of the dispersion coefficient D asfunction of the Péclet is consistent with the theoretical curve of Bachmat (1968) and Bijeljic & al (2004).Field experiments are first conducted in 2D on homogeneous unsaturated sand which is considered as aninfinite half-space. However, data normalisation is much more complicated since the saturation state andthe initial fluid conductivities need to be estimated to calibrate the Archie’s law. Because of the 3D tracerinflitration, the RMS error of 2D-ERT models highlights that the inversion process is not enough constraintby data which does not allow to quantify the transport parameters. 3D experiments were then adaptedto detect and follow plumes of saline tracers injected in the centre of the electrode device. From 3D ERTmeasurements we are able to produce reliable models in order to estimate such transport parameters as themean flow velocity, and transverse and longitudinal dispersivities.

Flow and transport phenomena in the subsurface often span a wide range of length (nanometers to kilometers) and time (nanoseconds to years) scales, and frequently arise in applications of CO₂ sequestration, pollutant transport, and near-well acid stimulation. Reliable field-scale predictions depend on our predictive capacity at each individual scale as well as our ability to accurately propagate information across scales. Pore-scale modeling (coupled with experiments) has assumed an important role in improving our fundamental understanding at the small scale, and is frequently used to inform/guide modeling efforts at larger scales. Among the various methods, there often exists a trade-off between computational efficiency/simplicity and accuracy. While high-resolution methods are very accurate, they are computationally limited to relatively small domains. Since macroscopic properties of a porous medium are statistically representative only when sample sizes are sufficiently large, simple and efficient pore-scale methods are more attractive. In this work, two Eulerian pore-network models for simulating single-phase flow and solute transport are developed. The models focus on capturing two key pore-level mechanisms: a) partial mixing within pores (large void volumes), and b) shear dispersion within throats (narrow constrictions connecting the pores), which are shown to have a substantial impact on transverse and longitudinal dispersion coefficients at the macro scale. The models are verified with high-resolution pore-scale methods and validated against micromodel experiments as well as experimental data from the literature. Studies regarding the significance of different pore-level mixing assumptions (perfect mixing vs. partial mixing) in disordered media, as well as the predictive capacity of network modeling as a whole for ordered media are conducted. A mortar domain decomposition framework is additionally developed, under which efficient and accurate simulations on even larger and highly heterogeneous pore-scale domains are feasible. The mortar methods are verified and parallel scalability is demonstrated. It is shown that they can be used as “hybrid” methods for coupling localized pore-scale inclusions to a surrounding continuum (when insufficient scale separation exists). The framework further permits multi-model simulations within the same computational domain. An application of the methods studying “emergent” behavior during calcite precipitation in the context of geologic CO₂ sequestration is provided. / text

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L’évolution d’une phase microbienne au sein d’un milieu poreux est un processus complexe de par la prise en compte des effets de croissance (ou de mortalité) et d’étalement de la phase cellulaire. D’autres processus tels que l’arrachement d’une partie du biofilm ou l’attachement-détachement de cellules mobiles depuis la phase fluide peuvent aussi contribuer à la variation du volume de biofilm présent. Une meilleure compréhension des interactions mis en jeu entre les processus de croissance de biofilm, du transport de soluté et de l’écoulement et une modélisation rigoureuse de ce processus de croissance à l’échelle microscopique est un enjeu essentiel à une prédiction plus fine du devenir des polluants dans les sols. L’évolution temporelle d’un milieu poreux sous l’effet de l’activité biologique constitue toutefois à l’heure actuelle un défi scientifique majeur d’un point de vue de la modélisation numérique. Les variations locales de la géométrie du domaine (bio-obstruction des pores) induisent en effet une chenalisation de l’écoulement et du transport qui va évoluer au cours du temps. Si différentes méthodes numériques – lagrangiennes ou eulériennes – ont été développées (méthode de capture du front, méthode d’interface diffuse de type « Level Set » ou « Volume Of Fluid »), elles restent souvent peu adaptées à des modélisations 3D à l’échelle du pore (temps de calcul, remaillage parfois nécessaire, problème de gain ou de perte de masse). Nous combinons ici une méthode IBM (Immersed Boundary Method) à une méthode LBM (Lattice Boltzman Method) pour le calcul de l’écoulement en 3D tandis qu’une approche de type VOF (Volume of Fluid) ou par reconstruction d’interface couplée à une discrétisation en Volume Finis est utilisée pour le transport des espèces chimiques. L’intérêt ici de la méthode IB-LBM est de pouvoir bénéficier de la précision de la formulation Lattice- Boltzmann tout en travaillant sur un maillage fixe, un terme correcteur venant modifier la vitesse au voisinage des interfaces mobiles. Le modèle d’écoulement-transport en milieu poreux évolutif développé est ensuite couplé à un modèle d’automate cellulaire prenant en compte les processus d’attachement-détachement. Le modèle est comparé à des benchmarks numériques et utilisé pour étudier les différents régimes de croissance du biofilm en fonction des conditions hydrodynamiques. Dans le dernier chapitre, ce modèle est étendu à la prise en compte d’une phase non-miscible afin d’étudier l’impact des processus de biodégradation sur la dissolution d’une phase polluante piégé. On se limite aux conditions où le NAPL est à saturation résiduelle. L’influence de la production de biosurfactant sur la solubilité du polluant ainsi que la toxicité de celui-ci sur la cinétique de croissance des bactéries est prise en compte. Plusieurs résultats numériques sont présentés afin d’illustrer l’influence des différents paramètres hydrodynamiques sur la dissolution du NAPL. / Mathematical modeling of transport in porous media of organic chemical species in the presence of a bacterial population growing in the form of biofilms is an important area of research for environmental and industrial applications such as the treatment and the remediation of groundwater contaminated by organic pollutants. Biofilms, which are composed of bacteria and extracellular organic substances, grow on the pore-walls of the porous medium. Biodegradable organic solutes are converted into biomass or other organic compounds by the bacterial metabolism. This evolution of the microbial biomass phase within the porous medium is a complex process due mainly to growth (or decay) and spatial spreading of the cellular phase. Processes such as biofilm sloughing and attachment (or detachment) of cells from the fluid phase may also contribute to the biofilm volume variation. In this context, the aim of the thesis is to focus on the mechanisms that control the development of biofilms in porous media and its impact on the hydrodynamic properties of the porous matrix. The objective of this work is to model this pore-scale phenomenon of biofilm growth by integrating the various mechanisms which favor the bacterial development (bacterial proliferation, assimilation of nutrients to synthesize new cellular materials, attachment of cells) or, conversely, which are responsible for slowing down (e.g., detachment of cells, toxicity). An IB-LB model is developed for flow calculation and non-boundary conforming finite volume methods (volume of fluid and reconstruction methods) are used for reactive solute transport. A sophisticated cellular automaton model is developed to describe the spatial distribution of bacteria. Several numerical simulations have been performed on complex porous media and a quantitative diagram representing the transitions between the different biofilm growth patterns was proposed. Finally, the bioenhanced dissolution of NAPL in the presence of biofilms was simulated at the pore scale. The impact of biosurfactants and NAPL toxicity on bacterial growth has been investigated.

This thesis focuses on solute transport upscaling. Upscaling of solute transport is usually required to obtain computationally efficient numerical models in many field applications such as, remediation of aquifers, environmental risk to groundwater resources or the design of underground repositories of nuclear waste. The non-Fickian behavior observed in the field, and manifested by peaked concentration profiles with pronounced tailing, has questioned the use of the classical advection-dispersion equation to simulate solute transport at field scale using numerical models with discretizations that cannot capture the field heterogeneity. In this context, we have investigated the use of the advection-dispersion equation with mass transfer as a tool for upscaling solute transport in a general numerical modeling framework. Solute transport by groundwater is very much affected by the presence of high and low water velocity zones, where the contaminant can be channelized or stagnant. These contrasting water velocity zones disappear in the upscaled model as soon as the scale of discretization is larger that the size of these zones. We propose, for the modeling solute transport at large scales, a phenomenological model based on the concept of memory functions, which are used to represent the unresolved processes taking place within each homogenized block in the numerical models. We propose a new method to estimate equivalent blocks, for which transport and mass transfer parameters have to be provided. The new upscaling technique consists in replacing each heterogeneous block by a homogeneous one in which the parameters associated to a memory functions are used to represent the unresolved mass exchange between highly mobile and less mobile zones occurring within the block. Flow upscaling is based on the Simple Laplacian with skin, whereas transport upscaling is based in the estimation of macrodispersion and mass transfer parameters as a result of the interpretation of the r / Llerar Meza, G. (2009). Upscaling nonreactive solute transport [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/5848 / Palancia

Soil freezing and thawing is of importance in transport of water, heat and solute, which has coupled effects. Solute type and solute content in frozen soil could influence the osmotic potential of frozen soil and decrease freezing point, resulting in differences in soil freezing characteristic curves under various solute conditions. Prediction model provides an approach for estimating soil freezing characteristic curves under various water and solute conditions based on soil freezing characteristic curve obtained at certain water and solute conditions. Water, heat and solute transport in seasonally frozen soil is a coupled process strongly linked to evaporation and energy balance of soil surface. High solute content and shallow GWTD provide good conditions for water and solute accumulation in surface layer, which would result in more evaporation during thawing. Also, high solute content in upper layer would cause more liquid water to exist in upper layer, which may enhance evaporation during freezing period. Obvious increase in cumulative evaporation amount was detected for frost tube experiments, 51.0, 96.6, to 114.0 mm when initial solute content increased from 0.2%, 0.4%, to 0.6%, and initial GWTD of 1.5 m. Similar trends were observed for other GWTD and solute treatments. Water and heat transport simulated by the CoupModel combined with GLUE calibration showed good performances, when constrained by certain criteria. Uncertainties were investigated using ensemble of modeling results. Simulated energy partitioning showed intensive oscillations in daily courses during soil freezing/thawing periods and strongly influenced the stability of energy system on surface of soil. The study demonstrated the complexity in water, heat and solute transport in seasonally frozen soil, and the necessity of combining experimental data with numerical model for better understanding the processes as well in decision making for irrigation district water resources management. / 土壤冻融过程对于水热及溶质的运移具有十分重要的影响，并对于寒旱区水文过程的研究有着深远意义。在冻土中，溶质的种类及溶质含量会对土壤溶质势产生影响，并导致冰点的降低，进而影响土壤冻结曲线的变化。本研究通过建立含盐冻土冻结曲线的预报模型，有效地利用一定水盐试验条件下的冻结曲线对未知条件下的冻结曲线进行预测，进而为数值模型实时根据土壤水盐条件获得准确的液态含水量与温度的关系时提供了可行的方法。冻融土壤中的水热盐运移过程与地表的水热平衡有着密切联系，进而影响冻融土壤蒸发过程。试验研究表明，高溶质含量及浅埋深地下水条件为地表的蒸发提供了便利条件，因为高溶质含量土壤冰点降低，同一负温条件下的液态含水量增大，为蒸发提供了可利用水分；而浅埋深地下水对冻融期水盐的表聚提供的方便，进而有助于融化期地表水分的大量蒸发及下层土层水分的大量向上补给。例如，当地下水初始埋深设置在1.5 m时，对于初始含盐量分别为0.2%，0.4% 和0.6% g/g的冻融试验组，冻融期累积蒸发量分别为51.0，96.6和114.0 mm。同样的增加趋势在其它初始地下水埋深设置试验组里也被验证，且初始地下水埋深越浅，累积蒸发量也越大。CoupModel 与GLUE相结合的方法能够有效地根据实测数据对模型进行率定并经过筛选后得出较好的模拟结果集合。通过对筛选的模拟输出集合的不确定性分析，对模型模拟过程的不确定性有了很好的了解。模拟的地表能量分配过程显示，地表能量的日变化过程较为剧烈，并且对地表能量平衡系统的稳定性产生了显著影响。研究通过试验与模拟相结合的方法，展示了季节性冻融土壤中水热盐耦合运移过程的复杂性，同时也表明利用试验取样与数值模型相结合的方法研究冻融土壤中水热盐运移过程的必要性，并为高效的水资源管理决策的制定提供了有效的手段。 / <p>QC 20150518</p>