Contamination is becoming an important problem in great metropolitan areas. A large portion of the contaminants is emitted by the vehicle fleet. At European level, as well as in other economical areas, the regulation is becoming more and more restrictive. Euro regulations are the best example of this tendency. Specially important are the emissions of nitrogen oxide (NOx) and Particle Matter (PM). Two different strategies exist to reduce the emission of pollutants. One of them is trying to avoid their creation. Modifying the combustion process by means of different fuel injection laws or controlling the air regeneration are the typical methods. The second set of strategies is focused on the contaminant elimination. The NOx are reduced by means of catalysis and/or reducing atmosphere, usually created by injection of urea. The particle matter is eliminated using filters. This thesis is focused in this matter. Most of the strategies to reduce the emission of contaminants penalise fuel consumption. The particle filter is not an exception. Its installation, located in the exhaust duct, restricts the pass of the air. It increases the pressure along the whole exhaust line before the filter reducing the performance. Optimising the filter is then an important task. The efficiency of the filter has to be good enough to obey the contaminant normative. At the same time the pressure drop has to be as low as possible to optimise fuel consumption and performance. The objective of the thesis is to find the relation between the micro-structure and the macroscopic properties. With this knowledge the optimisation of the micro-structure is possible. The micro-structure of the filter mimics acicular mullite. It is created by procedural generation using random parameters. The relation between micro-structure and the macroscopic properties such as porosity and permeability are studied in detail. The flow field is solved using LabMoTer, a software developed during this thesis. The formulation is based on Lattice Botlzmann Methods, a new approach to simulate fluid dynamics. In addition, Walberla framework is used to solve the flow field too. This tool has been developed by Friedrich Alexander University of Erlangen Nürnberg. The second part of the thesis is focused on the particles immersed into the fluid. The properties of the particles are given as a function of the aerodynamic diameter. This is enough for macroscopic approximations. However, the discretization of the porous media has the same order of magnitude than the particle size. Consequently realistic geometry is necessary. Diesel particles are aggregates of spheres. A simulation tool is developed to create these aggregated using ballistic collision. The results are analysed in detail. The second step is to characterise their aerodynamic properties. Due to the small size of the particles, with the same order of magnitude than the separation between molecules of air, the fluid can not be approximated as a continuous medium. A new approach is needed. Direct Simulation Monte Carlo is the appropriate tool. A solver based on this formulation is developed. Unfortunately complex geometries could not be implemented on time. The thesis has been fruitful in several aspects. A new model based on procedural generation has been developed to create a micro-structure which mimics acicular mullite. A new CFD solver based on Lattice Boltzmann Methods, LabMoTer, has been implemented and validated. At the same time it is proposed a technique to optimized setup. Ballistic agglomeration process is studied in detail thanks to a new simulator developed ad hoc for this task. The results are studied in detail to find correlation between properties and the evolution in time. Uncertainty Quantification is used to include the Uncertainty in the models. A new Direct Simulation Monte Carlo solver has been developed and validated to calculate rarefied flow. / La contaminación se está volviendo un gran problema para las grandes áreas metropolitanas, en gran parte debido al tráfico. A nivel europeo, al igual que en otras áreas, la regulación es cada vez más restrictiva. Una buena prueba de ello es la normativa Euro de la Unión Europea. Especialmente importantes son las emisiones de óxidos de nitrógeno (NOx) y partículas (PM). La reducción de contaminantes se puede abordar desde dos estrategias distintas. La primera es la prevención. Modificar el proceso de combustión a través de las leyes de inyección o controlar la renovación de la carda son los métodos más comunes. La segunda estrategia es la eliminación. Se puede reducir los NOx mediante catálisis o atmósfera reductora y las partículas mediante la instalación de un filtro en el conducto de escape. La presente tesis se centra en el estudio de éste último. La mayoría de as estrategias para la reducción de emisiones penalizan el consumo. El filtro de partículas no es una excepción. Restringe el paso de aire. Como consecuencia la presión se incrementa a lo largo de toda la línea reduciendo las prestaciones del motor. La optimización del filtro es de vital importancia. Tiene que mantener su eficacia a la par que que se minimiza la caída de presión y con ella el consumo de combustible. El objetivo de la tesis es encontrar la relación entre la miscroestructura y las propiedades macroscópicas del filtro. Las conclusiones del estudio podrán utilizarse para optimizar la microestructura. La microestructura elegida imita los filtros de mulita acicular. Se genera por ordenador mediante generación procedimental utilizando parámetros aleatorios. Gracias a ello se puede estudiar la relación que existe entre la microestructura y las propiedades macroscópicas como la porosidad y la permeabilidad. El campo fluido se resuelve con LabMoTer, un software desarrollado en esta tesis. Está basado en Lattice Boltzmann, una nueva aproximación para simular fluidos. Además también se ha utilizado el framework Walberla desarrollado por la universidad Friedrich Alexander de Erlangen Nürnberg. La segunda parte de la tesis se centra en las partículas suspendidas en el fluido. Sus propiedades vienen dadas en función del diámetro aerodinámico. Es una buena aproximación desde un punto de vista macroscópico. Sin embargo éste no es el caso. El tamaño de la discretización requerida para calcular el medio poroso es similar al tamaño de las partículas. En consecuencia se necesita simular geometrías realistas. Las partículas Diesel son agregados de esferas. El proceso de aglomeración se ha simulado mediante colisión balística. Los resultados se han analizado con detalle. El segundo paso es la caracterización aerodinámica de los aglomerados. Debido a que el tamaño de las partículas precursoras es similar a la distancia entre moléculas el fluido no puede ser considerado un medio continuo. Se necesita una nueva aproximación. La herramienta apropiada es la Simulación Directa Monte Carlo (DSMC). Por ello se ha desarrollado un software basado en esta formulación. Desafortunadamente no ha habido tiempo suficiente como para implementar condiciones de contorno sobre geometrías complejas. La tesis ha sido fructífera en múltiples aspectos. Se ha desarrollado un modelo basado en generación procedimental capaz de crear una microestructura que aproxime mulita acicular. Se ha implementado y validado un nuevo solver CFD, LabMoTer. Además se ha planteado una técnica que optimiza la preparación del cálculo. El proceso de aglomeración se ha estudiado en detalle gracias a un nuevo simulador desarrollado ad hoc para esta tarea. Mediante el análisis estadístico de los resultados se han planteado modelos que reproducen la población de partículas y su evolución con el tiempo. Técnicas de Cuantificación de Incertidumbre se han empleado para modelar la dispersión de datos. Por último, un simulador basado / La contaminació s'està tornant un gran problema per a les grans àrees metropolitanes, en gran part degut al tràfic. A nivell europeu, a l'igual que en atres àrees, la regulació és cada volta més restrictiva. Una bona prova d'això és la normativa Euro de l'Unió Europea. Especialment importants són les emissions d'òxits de nitrogen (NOX) i partícules (PM). La reducció de contaminants se pot abordar des de dos estratègies distintes. La primera és la prevenció. Modificar el procés de combustió a través de les lleis d'inyecció o controlar la renovació de la càrrega són els mètodos més comuns. La segona estratègia és l'eliminació. Se pot reduir els NOX mediant catàlisis o atmòsfera reductora i les partícules mediant l'instalació d'un filtre en el vas d'escap. La present tesis se centra en l'estudi d'este últim. La majoria de les estratègies per a la reducció d'emissions penalisen el consum. El filtre de partícules no és una excepció. Restringix el pas d'aire. Com a conseqüència la pressió s'incrementa a lo llarc de tota la llínea reduint les prestacions del motor. L'optimisació del filtre és de vital importància. Ha de mantindre la seua eficàcia a la par que que es minimisa la caiguda de pressió i en ella el consum de combustible. L'objectiu de la tesis és trobar la relació entre la microescritura i les propietats macroscòpiques del filtre. Les conclusions de l'estudi podran utilisar-se per a optimisar la microestructura. La microestructura elegida imita els filtres de mulita acicular. Se genera per ordenador mediant generació procedimental utilisant paràmetros aleatoris. Gràcies ad això es pot estudiar la relació que existix entre la microestructura i les propietats macroscòpiques com la porositat i la permeabilitat. El camp fluït se resol en LabMoTer, un software desenrollat en esta tesis. Està basat en Lattice Boltzmann, una nova aproximació per a simular fluïts. Ademés també s'ha utilisat el framework Walberla, desentollat per l'Universitat Friedrich Alexander d'Erlangen Nürnberg. La segona part de la tesis se centra en les partícules suspeses en el fluït. Les seues propietats venen donades en funció del diàmetro aerodinàmic. És una bona aproximació des d'un punt de vista macroscòpic. No obstant este no és el cas. El tamany de la discretisació requerida per a calcular el mig porós és similar al tamany de les partícules. En conseqüència es necessita simular geometries realistes. Les partícules diésel són agregats d'esferes. El procés d'aglomeració s'ha simulat mediant colisió balística. Els resultats s'han analisat en detall. El segon pas és la caracterisació aerodinàmica dels aglomerats. Degut a que el tamany de les partícules precursores és similar a la distància entre molècules el fluït no pot ser considerat un mig continu. Se necessita una nova aproximació. La ferramenta apropiada és la Simulació Directa Monte Carlo (DSMC). Per això s'ha desenrollat un software basat en esta formulació. Malafortunadament no ha hagut temps suficient com per a implementar condicions de contorn sobre geometries complexes. La tesis ha segut fructífera en múltiples aspectes. S'ha desenrollat un model basat en generació procedimental capaç de crear una microestructura que aproxime mulita acicular. S'ha implementat i validat un nou solver CFD, LabMoTer. Ademés s'ha plantejat una tècnica que optimisa la preparació del càlcul. El procés d'aglomeració s'ha estudiat en detall gràcies a un nou simulador desenrollat ad hoc per ad esta tasca. Mediant l'anàlisis estadístic dels resultats s'han plantejat models que reproduixen la població de partícules i la seua evolució en el temps. Tècniques de Quantificació d'Incertea s'han empleat per a modelar la dispersió de senyes. Per últim, un simulador basat en DSMC s'ha desenrollat per a calcular fluïts rarificats. / García Galache, JP. (2017). Study of the flow field through the wall of a Diesel particulate filter using Lattice Boltzmann Methods [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/90413

Yes / There is a considerable number of research publications on the characterization of porous media that is carried out in accordance with ISO 10534-2 (International Standards Organization, Geneva, Switzerland, 2001) and/or ISO 9053 (International Standards Organization, Geneva, Switzerland, 1991). According to the Web of Science(TM) (last accessed 22 September 2016) there were 339 publications in the Journal of the Acoustical Society of America alone which deal with the acoustics of porous media. However, the reproducibility of these characterization procedures is not well understood. This paper deals with the reproducibility of some standard characterization procedures for acoustic porous materials. The paper is an extension of the work published by Horoshenkov, Khan, Bécot, Jaouen, Sgard, Renault, Amirouche, Pompoli, Prodi, Bonfiglio, Pispola, Asdrubali, Hübelt, Atalla, Amédin, Lauriks, and Boeckx [J. Acoust. Soc. Am. 122(1), 345-353 (2007)]. In this paper, independent laboratory measurements were performed on the same material specimens so that the naturally occurring inhomogeneity in materials was controlled. It also presented the reproducibility data for the characteristic impedance, complex wavenumber, and for some related pore structure properties. This work can be helpful to better understand the tolerances of these material characterization procedures so improvements can be developed to reduce experimental errors and improve the reproducibility between laboratories.

As climate change escalates and the demands for energy resources increase, modern geotechnical engineering must tackle critical challenges to ensure sustainable development and enhance the resilience of infrastructure in society. The coupled chemo-hydro-mechanical processes in multiphase materials present significant challenges in geotechnical engineering, particularly for applications like carbon sequestration, geological disposal of nuclear waste, and hydraulic fracturing with reactive fluids, all of which involve highly heterogeneous and strongly anisotropic multiphysics environments. This dissertation introduces a multiphysical computational framework specifically designed to address the challenges associated with these unconventional applications. In this dissertation, we consider not only the local multiphysical coupling effects in the constitutive model but also the nonlocal effects arising from pore fluid flow, chemical species convection and diffusion, chemical reactions occurring in both solid and fluid constituents, and damage due to fluid pressure acting on fractures in the solid. We have integrated all these physical processes and developed a single unified model capable of handling the complex hydro-chemo-mechanical responses of geomaterials under varying geochemical conditions, confining pressures, and external loading scenarios. This computational framework offers a comprehensive simulation tool to investigate the long-term stability of geomaterials, which is determined by the intensity of chemical reactions under specific temperature and pressure conditions (assuming an isothermal condition in this dissertation), as well as the sustainability of geotechnical infrastructure in erosive environments driven by both mechanical and chemical processes. Three key aspects of engineering applications related to the effects of chemical reactions in geotechnical engineering are addressed. Firstly, we have integrated a complete calcite reaction system into poromechanics to couple pore geochemistry with poroelasticity theory. This integration is capable of predicting the geomechanical response essential for long-term stability analysis in \ch{CO2} sequestration engineering. Key features of this model include a multi-field finite element approach, local-equilibrium explicit geochemistry characterization of the calcite dissolution/precipitation reaction system, a robust algorithm for sequentially coupling pore geochemistry with poromechanics, and strategies to enhance the computational efficiency of solvers. Secondly, for applications involving acid working fluids in hydraulic fracturing, we have extended and adapted previous models within the phase field method framework. This extended integration effectively addresses the effects of chemically assisted fracturing in hydraulic fracturing operations. The key innovations of this model are the implementation of the phase field method to capture crack behaviors with poromechanics, the modeling of acid fluid transport in porous media and fractures, and its application to multiple mineral reaction systems. Thirdly, we have proposed a constitutive model that incorporates pore geochemistry and the pressure dissolution effect into internal variables, effectively capturing the chemical reactions contributing to softening in geomaterials. This model effectively illustrates and predicts chemically induced weathering or damage in granular porous media, such as sinkholes and subsidence. Derivations of a thermodynamically-based degradation index consider the influences of pore geochemistry and contact forces between grains and bonds. The model also proposes cross-scale relationships that consider reaction effects from individual particle sizes to particle aggregates. Furthermore, these relationships are incorporated into classical Cam-Clay-type models, along with the derivation of a consistent tangent modulus. / Dissertation / Doctor of Philosophy (PhD) / This thesis presents the comprehensive behaviors of geomaterials under mechanical, fluid, and chemical interactions, which result in displacement and cracking. Since there is no existing software or simulation tool that includes all the physical behaviors considered in this dissertation, the development and implementation of these physical mechanisms, followed by testing and analysis for engineering problems, constitutes the main contribution of this work. The newly developed simulation tool ranges from simulating the mechanical behavior of porous media saturated with water and reactive fluid to modeling the seepage of water/reactive fluid that triggers damage (cracks) in the porous media. This simulation tool can effectively analyze engineering problems that focus on the interactions between the working fluid and the host solid matrix under complex solution conditions. Examples include modeling carbon sequestration in saline aquifers and the storage of nuclear waste in subsurface repositories etc. The simulation tool proposed in this thesis incorporates rigorous mathematical derivations, efficient and accurate multiscale discretization techniques, robust non-iterative and iterative numerical coupling strategies, and thorough comparisons between numerical results and experimental/laboratory data. Simultaneously, it is important to recognize the model's limitations. Although the model assumes local equilibrium and interactions between physical mechanisms, it cannot fully capture all behaviors under these assumptions due to the restrictions in our understanding and potential constraints of numerical methods.

Ένα σημαντικό πρόβλημα που αντιμετωπίζουν οι εταιρείες άντλησης πετρελαίου στα φρεάτια εξόρυξης είναι η συμπαραγωγή άμμου μαζί με το πετρέλαιο. Το φαινόμενο παρατηρείται κυρίως σε περιοχές άντλησης όπου το πετρέλαιο βρίσκεται εγκλωβισμένο σε αμμώδεις περιοχές (ψαμμιτικοί ταμιευτήρες). Το αντλούμενο πετρέλαιο συμπαρασύρει μαζί του κόκκους άμμου, οι οποίοι εισχωρούν στον μηχανολογικό εξοπλισμό της εξόρυξης προκαλώντας βλάβες. Αυτό έχει ως αποτέλεσμα την επιβράδυνση της παραγωγής πετρελαίου καθώς επίσης και την αύξηση του κόστους. Σε μερικές περιπτώσεις έχουν καταγραφεί και φαινόμενα κατάρρευσης των τοιχωμάτων του φρεατίου λόγω υπερβολικής διείσδυσης άμμου στα φρεάτια. Το κίνητρο της παρούσας εργασίας είναι η ανάπτυξη μιάς εναλλακτικής και ταυτόχρονα οικονομικής μεθόδου ελέγχου συμπαραγωγής της άμμου. Η μέθοδος στηρίζεται στην εναπόθεση, μέσω της επιτόπου καταβύθισης, ενός δυσδιάλυτου ανόργανου άλατος επάνω στην επιφάνεια των κόκκων άμμου, οι οποίοι μέσω της κρυσταλλικής τους ανάπτυξης σχηματίζουν «γέφυρες» με γειτονικούς κόκκους με αποτέλεσμα την συσσωμάτωση τους. Ένα πολύμορφο του φωσφορικού ασβεστίου, ο υδροξυαπατίτης (ΗΑΡ, Ca10(PO4)6(OH)2) σε συνδυασμό με φορτισμένα οργανικά μακρομόρια (κολλαγόνο, πρωτείνες), είναι το κύριο συστατικό των οστών και των δοντιών, δηλαδή περιοχών του σώματος όπου απαιτούνται υψηλές μηχανικές ιδιότητες. Για τον λόγο αυτό, το φωσφορικό ασβέστιο επιλέχθηκε ως το πλέον κατάλληλο γι’αυτή την διεργασία. Προκειμένου να μειώσουμε το κόστος καθώς επίσης και να προσεγγίσουμε περισσότερο της συνθήκες σχηματισμού του στους έμβιους οργανισμούς, αντί για κολλαγόνο ή πρωτείνες εισάγαγαμε χαμηλού κόστους πολυηλεκτρολύτες οι οποίοι περιέχουν στη δομή τους τις ίδιες χαρακτηριστικές ομάδες (αμινομάδες, καρβοξυλομάδες). Οι πολυηλεκτρολύτες που επιλέχθηκαν ήταν το πολυακρυλικό οξύ (ΡΑΑ), η πολυαλλυλαμίνη (ΡΑΗ) και η πολυαιθυλενιμίνη (ΡΕΙ). Η παρούσα έρευνα εστιάστηκε κυρίως στον προσδιορισμό των συνθηκών καταβύθισης του ΗΑΡ, καθώς επίσης και στην επίδραση που επιφέρει η παρουσία των τριών πολυηλεκτρολυτών (ΡΑΑ, ΡΑΗ, ΡΑΗ) στην δυνατότητα εναπόθεσης του στην επιφάνεια των κόκκων άμμου. Οι πολυηλεκτρολύτες αλληλεπιδρούν και με την επιφάνεια του υποστρώματος (πυριτική άμμος) και με το σχηματιζόμενο φωσφορικό ασβέστιο. Οι αλληλεπιδράσεις αυτές μελετήθηκαν κυρίως μέσω πειραμάτων ρόφησης και πειραμάτων διαλείποντος έργου σε συνθήκες χαμηλού υπερκορεσμού προκειμένου να ερευνηθεί ο μηχανισμός επίδρασης των πολυηλεκτρολυτών στον σχηματισμό του φωσφορικού ασβεστίου. Η επίδραση των πολυηλεκτρολυτών στις μηχανικές ιδιότητες των καταβυθιζόμενων κρυστάλλων μελετήθηκε μέσω πειραμάτων διαλείποντος έργου σε συνθήκες υψηλού υπερκορεσμού. Τέλος, με βάση τα εξαγόμενα συμπεράσματα σχετικά με την επίδραση των πολυηλεκτρολυτών στην εναπόθεση του φωσφορικού ασβεστίου στους κόκκους άμμου, πραγματοποιήθηκαν πειράματα συσσωμάτωσης σε κλίνες πληρωμένες με άμμο προκειμένου να διαπιστώσουμε την αποτελεσματικότητα της παρούσας μεθόδου. / The objective goal of the present work is the formation of complex deposits of calcium phosphate salts and polymers on grain surfaces of a nonconsolidated material in order a strong consolidated medium to be obtained. In nature, interactions between calcium phosphate salts and organic macromolecules control important functions such as formation of bones and teeth. These organic macromolecules primarily consist of proteins, which usually contain carboxyl and amino groups on their molecular structure. In a series of laboratory experiments the nature mechanisms are mimed by replacing the proteins with a typical polyelectrolyte, such us polyacrylic acid and polyethylenimine, which contain carboxyl and amino groups respectively, phosphate salts and. As unconsolidated porous medium a granular sandpack was used. The effect polyacrylic acid, polyallylamine hydrochloride and polyethylenimine on the formation kinetics as well as the effect on the morphology of the precipitated crystals was investigated through a series of batch experiments. The kinetic study was performed via an in-situ monitoring of the pH, because the formation of calcium phosphate is accompanied with changes of the pH value. The morphology as well as the crystallinity of the precipitated crystals where analyzed using different techniques, such us powder XRD and SEM. Study of the mechanical properties of the precipitated salts at high concentration batch experiments, where performed in a mechanical stress device (MTS) and compressive strengths up to 500 atm were observed.

Submitted by Johnny Rodrigues (johnnyrodrigues@ufcg.edu.br) on 2018-07-24T14:45:11Z No. of bitstreams: 1 LUCIANO MARTINS BARROS - DISSERTAÇÃO PPGMAT 2010..pdf: 2620845 bytes, checksum: dc95731aa66d4dab123e738a1dc6b49c (MD5) / Made available in DSpace on 2018-07-24T14:45:11Z (GMT). No. of bitstreams: 1 LUCIANO MARTINS BARROS - DISSERTAÇÃO PPGMAT 2010..pdf: 2620845 bytes, checksum: dc95731aa66d4dab123e738a1dc6b49c (MD5) Previous issue date: 2010-03 / Neste trabalho obtivemos uma solução do problema de Riemann associado a um sistema de duas leis de conservação proveniente da modelagem matemática de um escoamento trifásico num meio poroso. Consideramos o caso de um reservatório petrolífero contendo inicialmente uma mistura arbitrária do tipo gás/óleo à ser deslocada pela injeção de uma mistura do tipo água/gás, também arbitrária. Usando uma combinação de métodos analíticos e computacionais determinamos a geometria das chamadas curvas de onda sob a condição de entropia de viscosidade, com matriz de viscosidade sendo a identidade. Determinamos todas as possíveis sequências de ondas que descrevem o escoamento para cada par de misturas de injeção e de produção representandoosdadosdeRiemann. Mostramosqueparadadosdeproduçãorepresentando uma mistura próxima de óleo puro, ou de gás puro, apenas duas ondas estão presentes no escoamento, independentemente da mistura de injeção. No entanto, para dados de produção representando uma melhor proporção gás/óleo mostramos a existência de uma faixa de dados de injeção para a qual três ondas estão presentes no escoamento, uma delas sendo uma onda de choque transicional. / In this work we describe a Riemann solution for a system of two conservation laws modeling a three-phase flow in a porous media. We consider the case where a petroleum reservoir is initially filled with an arbitrary gas/oil mixture to be displaced by the injection of a gas/water mixture, also arbitrary. By using a combination of analytical and computational methods we obtain the geometry of the so called wave curves under the viscous profile entropy condition, with the viscosity matrix as the identity. We determine all wave sequences describing the flow for each pair of injection andproductionmixtures,representingtheRiemanndata. Weshowthatforproduction mixture data close to pure oil, or pure gas, only two waves are present in the flow independentlyontheinjectionmixture. Nevertheless, forproductiondatarepresenting a more proportional gas/oil mixture we show the existence of a injection data range for which three waves are present in the flow, one of them being a transitional shock wave.

Doctor of Philosophy / Department of Mechanical and Nuclear Engineering / Daniel V. Swenson / The objective of the thesis is to provide a fully coupled thermo-hydro-mechanical (THM) tool, T2STR, which enables quantitative understanding and prediction of thermal as well as mechanical effects on flow in the porous media under multiphase conditions. This is achieved by incorporating a finite element based hydro-thermo-mechanical stress capability into the well-established IFDM (Integrated Finite Difference Method) based flow simulation code TOUGH2. TOUGH2 is a program for calculation of multi-phase, multi-component, non-isothermal flow in porous media. It implements several equation of state modules to represent different fluid mixtures. The dual mesh technique is natural for combining both discretization methods and is used innovatively and effectively. A generalized approach is developed to accommodate the switching of variables implemented in TOUGH2 to adapt the phase changes. The forward coupling is achieved by using the thermal, hydrostatic, and poroelastic effects in the stress calculations. The backward coupling includes the effect of strain on the fluid flow. T2STR also allows the user to study the variation in porosity, permeability and capillary pressure as function of mean effective stress in the porous media. Multiple materials can be used to model the reservoir in T2STR, parallel to the implementation in TOUGH2. T2STR is implemented to carry out as a fully coupled, one way coupled (only deformation as function of hydro-thermal effects), or original TOUGH2 implementation. It provides the ability to switch on and off the thermal and/or poroelastic effects. T2STR is developed to model the fractured porous media using discrete fractures. The modeling of fractured porous media is limited to a staggered coupling approach. The fluid parameters like permeability, porosity are modified based on the stresses and/or aperture changes due to deformation. A set of verification problems, used to validate the code and display the capabilities of the code, are discussed. A graphical user interface is designed to pre-process the necessary data. Macros are developed for excel and Tecplot to post-process the results for easy visualization.

Permeability is an important property of a porous medium and it controls the flow of fluid through the medium. Particle characteristics are known to affect the value of the permeability. However, experimental investigation of the effects of these particle characteristics on the value of permeability is time-consuming while analytical predictions have been reported to overestimate it leading to inefficient design. To overcome these challenges, there is the need for the development of new models that can predict permeability based on input variables and process conditions. In this research, data from experiments, Computational Fluid Dynamics (CFD) and literature were employed to develop new models using Multivariate Regression (MVR) and Artificial Neural Networks (ANNs). Experimental measurements of permeability were performed using high and low shear separation processes. Particles of talc, calcium carbonate and titanium dioxide (P25) were used in order to study porous media with different particle characteristics and feed concentrations. The effects of particle characteristics and initial stages of filtration as well as the reliability of filtration techniques (constant pressure filtration, CPF and constant rate filtration, CRF) were investigated. CFD simulations were also performed of porous media for different particle characteristics to generate additional data. The regression and ANN models also included permeability data taken from reliable literature sources. Particle cluster formation was only found in P25 leading to an increase of permeability especially in sedimentation. The constant rate filtration technique was found more suitable for permeability measurement than constant pressure. Analyses of data from the experiments, CFD and correlation showed that Sauter mean diameter (ranging from 0.2 to 168 μm), the fines ratio (x50/x10), particle shape (following Heywood s approach), and voidage of the porous medium (ranging from 98.5 to 37.2%) were the significant parameters for permeability prediction. Using these four parameters as inputs, performance of models based on linear and nonlinear MVR as well as ANN were investigated together with the existing analytical models (Kozeny-Carman, K-C and Happel-Brenner, H-B). The coefficient of correlation (R2), root mean square error (RMSE) and average absolute error (AAE) were used as performance criteria for the models. The K-C and H-B are two-variable models (Sauter mean diameter and voidage) and two variables ANN and MVR showed better predictive performance. Furthermore, four-variable (Sauter mean diameter, the x50/x10, particle shape, and voidage) models developed from the MVR and ANN exhibit excellent performance. The AAE was found with K-C and H-B models to be 35 and 40%, respectively while the results of using ANN2 model reduced the AAE to 14%. The ANN4 model further decreased the AAE to approximately 9% compared to the measured results. The main reason for this reduced error was the addition of a shape coefficient and particle spread (fine ratio) in the ANN4 model. These two parameters are absent in the analytical relations, such as K-C and H-B models. Furthermore, it was found that using the ANN4 (4-5-1) model led to increase in the R2 value from 0.90 to 0.99 and significant decrease in the RMSE value from 0.121 to 0.054. Finally, the investigations and findings of this work demonstrate that relationships between permeability and the particle characteristics of the porous medium are highly nonlinear and complex. The new models possess the capability to predict the permeability of porous media more accurately owing to the incorporation of additional particle characteristics that are missing in the existing models.

Thesis (PhD)--Stellenbosch University, 2013. / ENGLISH ABSTRACT: Different generalized Newtonian fluids (where the normal stresses were neglected) were considered in this study. Analytical expressions were derived for time independent, fully developed velocity profiles of Herschel-Bulkley fluids (including the simplifications thereof: Newtonian, power law and Bingham plastic fluids) and Casson fluids through open channel sections. Both flow through cylindrical pipes (Hagen-Poiseuille flow) and parallel plates (plane Poiseuille flow) were brought under consideration. Equations were derived for the wall shear stresses in terms of the average channel velocities. These expressions for plane Poiseuille flow were then utilized in the modelling of flow through homogeneous, isotropic porous media. Flow through parallel plates was extended and a possibility of a moving lower wall (plane Couette-Poiseuille flow) was included for Herschel-Bulkley fluids (and the simplifications thereof). The velocity of the wall was assumed to be opposite to the pressure gradient (thus in the streamwise direction) yielding three different possible flow scenarios. These equations were again revisited in the study on flow over porous structures. Averaging of the microscopic momentum transport equation was carried out by means of volume averaging over an REV (Representative Elementary Volume). Flow through parallel plates enclosing a homogeneous porous medium (assumed homogeneous up to the external boundary) was studied at the hand of Brinkman’s equation. It was as- sumed (also for non-Newtonian fluids) that the term dominating outside the external boundary layer area is directly proportional to the superficial velocity that is, since only the viscous flow regime was considered, referred to as the ‘Darcy’ velocity if the diffusive Brinkman term is completely neglected. For a shear thinning or shear thickening fluid, the excess superficial velocity term was included in the proportionality coefficient that is constant for a particular fluid traversing a particular porous medium subjected to a specific pressure gradient. For such fluids only the inverse functions could be solved. If the ‘Darcy’ velocity is not reached within the considered domain, Gauss’s hypergeo- metric function had to be utilized. For Newtonian and Bingham plastic fluids, direct solutions were obtained. The effect of the constant yield stress was embedded in the proportionality coefficient. For linear flow, the proportionality coefficient consists of both a Darcy and a Forch- heimer term applicable to the viscous and inertial flow regimes respectively. Secondary averaging for different types of porous media was accomplished by using an RUC (Representative Unit Cell) to estimate average interstitial properties. Only homoge- neous, isotropic media were considered. Expressions for the apparent permeability as well as the passability in the Forchheimer regime (also sometimes referred to as the non-Darcian permeability) were derived for the various fluid types. Finally fluid flow in a domain consisting of an open channel adjacent to an infinite porous domain is considered. The analytically derived velocity profiles for both plane Couette- Poiseuille flow and the Brinkman equation were matched by assuming continuity in the shear stress at the porosity jump between the two domains. An in-house code was developed to simulate such a composite domain numerically. The difference between the analytically assumed constant apparent permeability in a macro- scopic boundary layer region as opposed to a dependency of the varying superficial velocity was discussed. This code included the possibility to alter the construction of the domain and to simulate axisymmetrical flow in a cylinder. / AFRIKAANSE OPSOMMING: Verskeie veralgemeende Newtoniese vloeistowwe (waarvan die normaalspannings ignoreer- baar is) word in hierdie studie beskou. Analitiese uitdrukkings vir tyd-onafhanklike, ten volle ontwikkelde snelheidsprofiele vir Herschel-Bulkley vloeistowwe (wat die vereen- voudigde weergawes daarvan insluit: Newtoniese, magswet- en Bingham-plastiek vloei- stowwe), sowel as Casson vloeistowwe, is afgelei vir vloei deur ‘n oop kanaal. Beide vloei deur silindriese pype (Hagen-Poiseuille vloei) en parallelle plate (vlak-Poiseuille vloei) is oorweeg. Vergelykings vir die skuifspannings op ‘n wand in terme van die gemiddelde snelhede is afgelei. Hierdie uitdrukking wat vir vlak-Poiseuille vloei verkry is, is in die modellering van vloei deur homogene, isotropiese poreuse media ook gebruik. Vloei deur parallelle plate is uitgebrei en die moontlikheid van ‘n bewegende onderste wand (vlak-Couette-Poiseuille vloei) is ondersoek vir Herschel-Bulkley vloeistowwe (en die vereenvoudigings daarvan). Dit word aangeneem dat die snelheid van die wand in die teenoorgestelde rigting as die drukgradiënt georiënteer is (dus in die stroomgewyse rigting) wat dan tot drie verskillende moontlike vloeigevalle lei. Hierdie vergelykings is weer in die studie van vloei oor poreuse strukture gebruik. Die gemiddelde van die mikroskopiese momentum transportvergelyking is bereken oor die volume van ‘n REV (“Representative Elementary Volume”). Vloei deur parallelle plate wat ‘n homogene poreuse medium omsluit (waar die medium homogeen aanvaar word tot by die eksterne grens) is bestudeer aan die hand van Brinkman se vergelyking. Daar is aanvaar (ook vir nie-Newtoniese vloeistowwe) dat die dominante term buite die eksterne grenslaaggebied direk eweredig is aan die oppervlaksnelheid en, aangesien slegs vloei in die viskeuse gebied oorweeg word, daarna verwys word as die “Darcy”- snelheid, indien die diffusiewe Brinkman-term heeltemal weglaatbaar is. Vir ‘n span-ningsverdunnende of -verdikkende vloeistof, word die oortollige oppervlaksnelheidsterm ingesluit by die proporsionaliteitskoëffisiënt wat konstant is vir ‘n spesifieke vloeistof wat deur ‘n sekere poreuse medium, onderhewig aan ‘n spesifieke drukgradiënt, vloei. Vir sulke vloeistowwe kon slegs die inverse funksies opgelos word. As die “Darcy”- snelheid nie binne die betrokke gebied bereik word nie, is daar van Gauss se hipergeometriese funksie gebruik gemaak. Vir Newtoniese en Bingham-plastiek vloeistowwe is egter direkte oplossings verkry. Die effek van die konstante toegeespanning is ingebed in die proporsionaliteitskoëffisiënt. Vir lineêre vloei bestaan die proporsionaliteitskoëffisiënt uit beide ‘n Darcy- en ‘n Forch- heimer-term wat van toepassing is in die viskeuse- en traagheidsvloeigebiede onder- skeidelik. Sekondˆere gemiddeldes vir verskillende tipes poreuse media is verkry; deur gebruik te maak van ‘n RUC (“Representative Unit Cell”) kan interstisiële gemiddelde eienskappe geskat word. Slegs homogene, isotrope media is in oorweging gebring. Uit- drukkings vir die o¨enskynlike deurlaatbaarheid sowel as die deurdringbaarheid in die Forchheimer-gebied (ook soms na verwys as die nie-Darcy deurlaatbaarheid) is afgelei vir die verskillende vloeistoftipes. Ten slotte is vloeistofvloei in ‘n gebied wat bestaan uit ‘n oop kanaal aangrensend aan ‘n oneindige poreuse domein ondersoek. Die analities-afgeleide snelheidsprofiele vir beide vlak-Couette-Poiseuille vloei en die Brinkman-vergelyking is gekoppel deur ‘n kontinu¨ıteit in die skuifspanning by die poreuse-sprong tussen die twee gebiede te aanvaar. ‘n Interne numeriese kode is ontwikkel om so ‘n saamgestelde domein numeries te simuleer. Die verskil tussen die analities konstant-aanvaarde deurlaatbaarheid in ‘n makroskopiese grenslaagstreek, eerder as ‘n afhanklikheid met die veranderende opper- vlaksnelheid, is bespreek. Hierdie kode sluit ook die moontlikheid in om die domein te herkonstrueer, asook om die simulasie van aksiaal-simmetriese vloei in ‘n silinder te ondersoek.

The dynamic solution of multiphase flow through porous media is of special interest to several fields of science and engineering, such as petroleum, geology and geophysics, bio-medical, civil and environmental, chemical engineering and many other disciplines. A natural application is the modeling of the flow of two immiscible fluids (phases) in a reservoir. Others, that are broadly based and considered in this work include the hydrodynamic dispersion (as in reactive transport) of a solute or tracer chemical through a fluid phase. Reservoir properties like permeability and porosity greatly influence the flow of these phases. Often, these vary across several orders of magnitude and can be discontinuous functions. Furthermore, they are generally not known to a desired level of accuracy or detail and special inverse problems need to be solved in order to obtain their estimates. Based on the physics dominating a given sub-region of the porous medium, numerical solutions to such flow problems may require different discretization schemes or different governing equations in adjacent regions. The need to couple solutions to such schemes gives rise to challenging domain decomposition problems. Finally, on an application level, present day environment concerns have resulted in a widespread increase in CO₂capture and storage experiments across the globe. This presents a huge modeling challenge for the future. This research work is divided into sections that aim to study various inter-connected problems that are of significance in sub-surface porous media applications. The first section studies an application of mortar (as well as nonmortar, i.e., enhanced velocity) mixed finite element methods (MMFEM and EV-MFEM) to problems in porous media flow. The mortar spaces are first used to develop a multiscale approach for parabolic problems in porous media applications. The implementation of the mortar mixed method is presented for two-phase immiscible flow and some a priori error estimates are then derived for the case of slightly compressible single-phase Darcy flow. Following this, the problem of modeling flow coupled to reactive transport is studied. Applications of such problems include modeling bio-remediation of oil spills and other subsurface hazardous wastes, angiogenesis in the transition of tumors from a dormant to a malignant state, contaminant transport in groundwater flow and acid injection around well bores to increase the permeability of the surrounding rock. Several numerical results are presented that demonstrate the efficiency of the method when compared to traditional approaches. The section following this examines (non-mortar) enhanced velocity finite element methods for solving multiphase flow coupled to species transport on non-matching multiblock grids. The results from this section indicate that this is the recommended method of choice for such problems. Next, a mortar finite element method is formulated and implemented that extends the scope of the classical mortar mixed finite element method developed by Arbogast et al [12] for elliptic problems and Girault et al [62] for coupling different numerical discretization schemes. Some significant areas of application include the coupling of pore-scale network models with the classical continuum models for steady single-phase Darcy flow as well as the coupling of different numerical methods such as discontinuous Galerkin and mixed finite element methods in different sub-domains for the case of single phase flow [21, 109]. These hold promise for applications where a high level of detail and accuracy is desired in one part of the domain (often associated with very small length scales as in pore-scale network models) and a much lower level of detail at other parts of the domain (at much larger length scales). Examples include modeling of the flow around well bores or through faulted reservoirs. The next section presents a parallel stochastic approximation method [68, 76] applied to inverse modeling and gives several promising results that address the problem of uncertainty associated with the parameters governing multiphase flow partial differential equations. For example, medium properties such as absolute permeability and porosity greatly influence the flow behavior, but are rarely known to even a reasonable level of accuracy and are very often upscaled to large areas or volumes based on seismic measurements at discrete points. The results in this section show that by using a few measurements of the primary unknowns in multiphase flow such as fluid pressures and concentrations as well as well-log data, one can define an objective function of the medium properties to be determined, which is then minimized to determine the properties using (as in this case) a stochastic analog of Newton’s method. The last section is devoted to a significant and current application area. It presents a parallel and efficient iteratively coupled implicit pressure, explicit concentration formulation (IMPEC) [52–54] for non-isothermal compositional flow problems. The goal is to perform predictive modeling simulations for CO₂sequestration experiments. While the sections presented in this work cover a broad range of topics they are actually tied to each other and serve to achieve the unifying, ultimate goal of developing a complete and robust reservoir simulator. The major results of this work, particularly in the application of MMFEM and EV-MFEM to multiphysics couplings of multiphase flow and transport as well as in the modeling of EOS non-isothermal compositional flow applied to CO₂sequestration, suggest that multiblock/multimodel methods applied in a robust parallel computational framework is invaluable when attempting to solve problems as described in Chapter 7. As an example, one may consider a closed loop control system for managing oil production or CO₂sequestration experiments in huge formations (the “instrumented oil field”). Most of the computationally costly activity occurs around a few wells. Thus one has to be able to seamlessly connect the above components while running many forward simulations on parallel clusters in a multiblock and multimodel setting where most domains employ an isothermal single-phase flow model except a few around well bores that employ, say, a non-isothermal compositional model. Simultaneously, cheap and efficient stochastic methods as in Chapter 8, may be used to generate history matches of well and/or sensor-measured solution data, to arrive at better estimates of the medium properties on the fly. This is obviously beyond the scope of the current work but represents the over-arching goal of this research. / text

The functional performance of membrane oxygenators is directly related to the perfusion dynamics of blood flow through the fiber bundle. Non-uniform flow and design characteristics can limit gas exchange efficiency and influence susceptibility of thrombus development in the fiber membrane. Computational fluid dynamics (CFD) is a powerful tool for predicting properties of the flow field based on prescribed geometrical domains and boundary conditions. Validation of numerical results in membrane oxygenators has been predominantly based on experimental pressure measurements with little emphasis placed on confirmation of the velocity fields due to opacity of the fiber membrane and limitations of optical velocimetric methods. A novel approach was developed using biplane X-ray digital subtraction angiography to visualize flow through a commercial membrane artificial lung at 1–4.5 L/min. Permeability based on the coefficients of the Ergun equation, α and β, were experimentally determined to be 180 and 2.4, respectively, and the equivalent spherical diameter was shown to be approximately equal to the outer fiber diameter. For all flow rates tested, biplane image projections revealed non-uniform radial perfusion through the annular fiber bundle, yet without flow bias due to the axisymmetric position of the outlet. At 1 L/min, approximately 78.2% of the outward velocity component was in the radial (horizontal) plane verses 92.0% at 4.5 L/min. The CFD studies were unable to predict the non-radial component of the outward perfusion. Two-dimensional velocity fields were generated from the radiographs using a cross-correlation tracking algorithm and compared with analogous image planes from the CFD simulations. Velocities in the non-porous regions differed by an average of 11% versus the experimental values, but simulated velocities in the fiber bundle were on average 44% lower than experimental. A corrective factor reduced the average error differences in the porous medium to 6%. Finally, biplane image pairs were reconstructed to show 3-D transient perfusion through the device. The methods developed from this research provide tools for more accurate assessments of fluid flow through membrane oxygenators. By identifying non-invasive techniques to allow direct analysis of numerical and experimental velocity fields, researchers can better evaluate device performance of new prototype designs.