A one dimensional mass transfer analysis was performed for convective transport as well as mass transport within a porous media. This analysis was based on the analogous average heat transfer within a duct. Equations were developed to calculate the concentration of gas species at the triple phase boundary sites present at the interface of a porous electrode and a nonporous electrolyte. The mass transport analyzed on the steam side electrode of a solid oxide electrolysis cell was performed for a ternary gas mixture. In this analysis two gas species were actively diffusing in the presence of a third inert carrier gas. Multicomponent diffusion coefficients were determined for each species in the steam side electrode mixture. The mass transport analysis performed on the air side electrode utilized a binary gas mixture, namely air. At less than one percent of the total mixture of air, the combined effects of Argon and Carbon Dioxide were assumed to be negligible. This assumption allowed us to consider air a binary mixture. A comprehensive model was developed to determine cell performance under various operating condition and multiple cell geometries. The output of this model was used to optimize various physical features of the cell. Tests were performed on electrode supported solid oxide electrolysis cells at the Idaho National Laboratory. These cells were subjected to various operating temperatures and inlet steam mole fractions. Voltage vs. current density experimental data were collected and compared to computational data in order to validate the model.

Radioactive waste repositories, designed in accordance with the current UK concept, would be required to provide containment for thousands of years beneath hundreds of metres of rock. The physical processes, both geological and other processes, that might lead to migration of radionuclides are slow in comparison to human timescales — it is impractical to make an experiment of the whole system and so these systems are typically investigated through the use of numerical models. Predictive models are based on combinations of: assumptions, mathematical formulations and parameter values derived from experimental observations. The Ventilation Experiment in the Opalinus Clay at Mont Terri, Switzerland, was designed to involve geological and other physical processes that would be active during the excavation and construction phases of a repository, and with consequences for the repository performance during the operational phase. The experiment consisted of a 10m long tunnel of 1:3m diameter through which air of known relative humidity was circulated in order to force drying and re-saturation through the tunnel wall. Two such cycles over four years have been observed via installed instrumentation. Several numerical models have been constructed of the ventilation experiment by different international teams under the decovalex project using different approaches for cross-validation. Through participation in this project, a 1D model using Richards’ Equation was developed that effectively reproduces the hydrodynamic, mechanical and conservative mass transport results. During the course of developing that model, many other domains, meshes, formulations and software versions were investigated. Now that the field scale Ventilation Experiment can be reproduced with numerical models, the findings (assumptions, formulations, parameter values, computational methods and software) would be transferable to other argillaceous formations to enable predictive modelling of similar scenarios and contribute to the safe disposal of nuclear waste and other problems involving similar geological processes. Work of this type fills the gap between laboratory scale experiments and regional scale modelling of geological systems. The gap is especially wide for low-permeability formations because the size and time-scale limitations effect the ability to make direct observations and measurements. Two particular problems were also addressed in this work: that of the use relative permeability functions and also the computational treatment of the physical interface between the tunnel domain and the rock domain. A sensitive component in many models of unsaturated flow through porous media and covering a wide variety of applications, including reservoir engineering, is the representation of permeability at an unsaturated point (kx) as a scaling of the saturated permeability (ksat) by introducing some function of the pressure head, or saturation as the relative permeability (krel) in the relation kx = ksatkrel. The choice of the particular function and its parameter values adds little to our understanding of the physical parameters. A solution is proposed to the second problem, of how to computationally represent, implement and manage the interface between two physical (i.e. spatial) domains. The scheme maps every part of the boundary of one domain onto the corresponding part of the boundary of the other domain, storing the state variables in shared memory and converting between physical components.

Problems involving coupled thermo-poro-chemo-mechanical processes are of great importance in geothermal and petroleum reservoir systems. In particular, economic power production from enhanced geothermal systems, effective water-flooding of petroleum reservoirs, and stimulation of gas shale reservoirs are significantly influenced by coupled processes. During such procedures, stress state in the reservoir is changed due to variation in pore fluid pressure and temperature. This can cause deformation and failure of weak planes of the formation with creation of new fractures, which impacts reservoir response. Incorporation of geomechanical factor into engineering analyses using fully coupled geomechanics-reservoir flow modeling exhibits computational challenges and numerical difficulties. In this study, we develop and apply efficient numerical models to solve 3D injection/extraction geomechanics problems formulated within the framework of thermo-poro-mechanical theory with reactive flow. The models rely on combining Displacement Discontinuity (DD) Boundary Element Method (BEM) and Finite Element Method (FEM) to solve the governing equations of thermo-poro-mechanical processes involving fracture/reservoir matrix. The integration of BEM and FEM is accomplished through direct and iterative procedures. In each case, the numerical algorithms are tested against a series of analytical solutions. 3D study of fluid injection and extraction into the geothermal reservoir illustrates that thermo-poro-mechanical processes change fracture aperture (fracture conductivity) significantly and influence the fluid flow. Simulations that consider joint stiffness heterogeneity show development of non-uniform flow paths within the crack. Undersaturated fluid injection causes large silica mass dissolution and increases fracture aperture while supersaturated fluid causes mineral precipitation and closes fracture aperture. Results show that for common reservoir and injection conditions, the impact of fully developed thermoelastic effect on fracture aperture tend to be greater compare to that of poroelastic effect. Poroelastic study of hydraulic fracturing demonstrates that large pore pressure increase especially during multiple hydraulic fracture creation causes effective tensile stress at the fracture surface and shear failure around the main fracture. Finally, a hybrid BEFEM model is developed to analyze stress redistribution in the overburden and within the reservoir during fluid injection and production. Numerical results show that fluid injection leads to reservoir dilation and induces vertical deformation, particularly near the injection well. However, fluid withdrawal causes reservoir to compact. The Mandel-Cryer effect is also successfully captured in numerical simulations, i.e., pore pressure increase/decrease is non-monotonic with a short time values that are above/below the background pore pressure.

Chemical dynamics in the vadose zone are poorly understood due to the transient nature of chemical and hydrologic conditions, but are nonetheless critical to understanding contaminant fate and transport. This work explored the effects of soil structure (i.e. layers, lenses) on linked geochemical, hydrological, and microbiological processes under changing hydrologic conditions (e.g. rainfall, introduction of groundwater, and fluctuating water table heights). A homogenized medium-grained sand, homogenized organic-rich loam and a sand-over-loam layered column were constructed for the first series of experiments. The second series of experiments employed two soil columns with lenses that were packed identically with sterilized and untreated sediments. Each consisted of two lenses of organic-rich loam in a medium-grained sand matrix. Lenses were located at different vertical depths and were horizontally offset. In-situ collocated probes collected soil hydrologic and chemical data. In the layered column, enhanced biogeochemical cycling was observed over the texturally homogeneous soil columns. Enumerations of Fe(III) and SO42- reducing microorganisms also show 1-2 orders of magnitude greater community numbers in the layered column. The greatest concentrations of aqueous FeS clusters (FeSaq) were observed in close proximity to the soil interface. To our knowledge, this was the first documentation of FeSaq in partially saturated sediments. Mineral and soil aggregate composite layers were also most abundant near the soil layer interface; the presence of which, likely contributed to an order of magnitude decrease of hydraulic conductivity. In the live lens column, Fe-oxide bands formed at the fringes of the lenses that retarded water flow rates by an order of magnitude compared to the sterilized column. Microbial activity also produced insoluble gases and that led to the creation of a separate gas phase that reduced hydraulic conductivity. This limited the interaction between groundwater with soil-pore waters that led to the formation of geochemically distinct water masses in relatively close proximity to one another. No such changes were observed in the sterilized column. When compared to homogenous columns, the presence of soil heterogeneities altered biogeochemical and hydrologic processes considerably which highlights the need to consider soil heterogeneity in contaminant fate and transport models. These findings suggest that quantifying coupled hydrologic-biogeochemical processes occurring at small scale soil interfaces is critical to accurately describing and predicting chemical changes at the larger system scale.

La Recàrrega Artificial d'aqüífers és una tècnica extremadamente poderosa per optimitzar la gestió dels recursos hídrics. De cara a eliminar actituds escèptiques respecte a la seva aplicabilitat en nombroses situacions, és essencial adquirir més coneixements sobre els conceptes quantitatius més importants. Un tema crític és el de la minimització de la colmatació en dispositius de recàrrega. Atesa la extraòrdinaria importància d'aquest problema, es va efectuar una intensa recerca bibliogràfica que permetés determinar els processos bàsics que tenen lloc en la colmatació de plantes de recàrrega. Això, juntament amb la informació de tipus tecnológic subministrada per gestors de plantes de recàrrega, ha permès proposar un model matemàtic conceptual que integra els processos principals: retenció de partícules en suspensió portades per l'aigua de recàrrega, precipitació de minerals, creixement bacterià, generació de gas y compactació. Amb l'ajuda dels codis ja existents, l'esmentat model fou posteriorment incorporat a un programa d'elements finits tridimensionals que és capaç de tractar els cinc processos citats. El programa ha estat aplicat a tres casos de laboratori i a un experiment de camp amb el fi d'establir la validesa del marc conceptual adoptat.Aquesta tesi descriu els aspectes principals del model, els seus fonaments teòrics, la implementació numèrica i l'aplicació als exemples citats. La varietat de condicions simulades i els resultats aconseguits confirmen que el programa pot reproduir de forma satisfactòria una ampli ventall de problemes de colmatació, entre les quals s'inclouen sistemes superficials (bassas) i profunds (pous), flux radial i vertical, transport reactiu multicomponent, i d'altres. Això demostra la utilitat del programa per integrar dades de naturalesa completament diferente. A pesar de les limitacions inherents a tota formulació matemàtica, la modelació integrada proporciona estimacions quantitatives del potencial colmatant. Consegüentment, pot ser considerada com a una eina bàsica per al disseny i gestió de plantes de recàrrega i, eventualment, amb un fi predictiu. / La Recarga Artificial de acuíferos es una técnica extremadamente poderosa para optimizar la gestión de los recursos hídricos. De cara a eliminar actitudes escépticas respecto a su aplicabilidad en numerosas situaciones, es esencial adquirir más conocimientos sobre los conceptos cuantitativos más importantes. Un tema crítico es el de la minimización de la colmatación en dispositivos de recarga. Dada la extraordinaria importancia de este problema, se efectuó una intensa búsqueda bibliográfica que permitiera determinar los procesos básicos que tienen lugar en la colmatación de plantas de recarga. Esto, junto con la información de tipo tecnológico suministrada por gestores de plantas de recarga, ha permitido proponer un modelo matemático conceptual que integra los procesos principales: retención de partículas en suspensión en el agua de recarga, precipitación de minerales, crecimiento bacteriano, generación de gas y compactación. Con la ayuda de códigos ya existentes, dicho modelo fue posteriormente incorporado en un programa de elementos finitos tridimensional que es capaz de tratar los cinco procesos citados. El programa ha sido aplicado a tres casos de laboratorio y a un experimento de campo con el fin de establecer la validez del marco conceptual adoptado.Esta tesis describe los aspectos principales del modelo, sus fundamentos teóricos, la implementación numérica y la aplicación a los ejemplos citados. La variedad de condiciones simuladas y los resultados logrados confirman que el programa puede reproducir de forma satisfactoria una amplia gama de problemas de colmatación, entre las que se incluyen sistemas superficiales (balsas) y profundos (pozos), flujo radial y vertical, transporte reactivo multicomponente, y otros. Esto demuestra la utilidad del programa para integrar datos de naturaleza completamente diferente. A pesar de las limitaciones inherentes a toda formulación matemática, la modelación integrada proporciona estimaciones cuantitativas del potencial colmatante. Por consiguiente, puede ser considerada como una herramienta básica de cara al diseño y gestión de plantas de recarga y, eventualmente, de cara a la predicción. / Artificial Recharge of groundwater is an extremely powerful technique to optimise the management of water resources. In order to eliminate sceptical misconceptions concerning its applicability to numerous situations, it is essential to gain insight into the fundamental quantitative concepts. A critical point is the minimisation of clogging of the recharge device. Given the extraordinary importance of this problem, an intensive bibliographic research was conducted to determine the basic processes underlying the clogging of recharge plants. This, in combination with technological information supplied by Artificial Recharge operators, allowed to propose a conceptual mathematical model that could integrate the main processes. Attachment of suspended solids carried by recharge water, mineral precipitation, bacterial growth, gas binding and compaction of the upper soil layer were found to be determinant in clogging development. Based on existing investigation codes, such model was implemented into a three-dimensional finite element code that is able to cope with the referred mechanisms. The code was applied to three laboratory cases and to one field experiment in order to assess the validity of the adopted framework.This thesis includes the main concepts of the model, its theoretical background, numerical implementation and the application to the referred cases. The variety of simulated conditions and the results achieved with the model confirm that the code can reproduce successfully a wide range of clogging problems, including surface (basins) and deep (wells) systems, vertical and radial flow, multiphase transport and other options. This demonstrates the usefulness of the code to integrate data which are completely different in nature. In spite of the limitations inherent to all mathematical formulations, integrated modelling provides quantitative estimates of the clogging potential. Consequently, can be considered as a basic tool for design and management of recharge plants, and, eventually, for predictive purposes.