In the numerical simulation of fluid flow and solute transport in porous media, finite element method (FEM) has long been utilized and has been proven to be efficient. In this work, an alternative approach called random walk particle tracking (RWPT) method is proposed. In this method, a finite number of particles represent the distribution of a solute mass. Each particle carries a certain fraction of the total mass and moves in the porous media according to the velocity field. The proposed RWPT model is established on a scientific software platform OpenGeoSys (OGS), which is an open source initiative for numerical simulation of thermo-hydro-mechanical-chemical (THMC) processes in porous media. The flow equation is solved using finite element method in OGS. The obtained hydraulic heads are numerically differentiated to obtain the velocity field. The particle tracking method does not solve the transport equation directly but deals with it in a physically stochastic manner by using the velocity field. Parallel computing concept is included in the model implementation to promote computational efficiency. Several benchmarks are developed for the particle tracking method in OGS to simulate solute transport in porous media and pore space. The simulation results are compared to analytical solutions and other numerical methods to test the presented method. The particle tracking method can accommodate Darcy flow as it is the main consideration in groundwater flow. Furthermore, other flow processes such as Forchheimer flow or Richards flow can be combined with as well. Two applications indicate the capability of the method to handle theoretical real-world problems. This method can be applied as a tool to elicit and discern the detailed structure of evolving contaminant plumes. / Bei der numerischen Simulation von Strömung und Stofftransport in porösen Medien hat die Nutzung der Finite-Elemente-Methode (FEM) eine lange Tradition und wird sich als effizient erweisen. In dieser Arbeit wird ein alternativer Ansatz, die random walk particle tracking (RWPT) Methode vorgeschlagen. Bei diesem Verfahren stellt eine endliche Anzahl von Partikeln die Verteilung eines gelösten Stoffes dar. Jedes Teilchen trägt einen bestimmten Bruchteil der Gesamtmasse und bewegt sich in den porösen Medien gemäß des Geschwindigkeitsfeldes. Das vorgeschlagene RWPT Modell basiert auf der wissenschaftlichen Softwareplattform OpenGeoSys (OGS), die eine Open-Source-Initiative für die numerische Simulation thermo-hydro-mechanisch-chemischen (THMC) in porösen Medien darstellt. Die Strömungsgleichung wird in OGS mit der Finite-Elemente-Methode gelöst. Der Grundwasserstand wird numerisch berechnet, um das Geschwindigkeitsfeld zu erhalten. Die Partikel-Tracking-Methode löst die Transportgleichung nicht direkt, sondern befasst sich mit ihr in einer physikalisch stochastische Weise unter Nutzung des Geschwindigkeitsfeldes. Zur Berücksichtigung der Recheneffizienz ist ein Parallel Computing-Konzept in der Modell-Implementierung enthalten. Zur Simulation des Stofftransports in porösen Medien und im Porenraum wurden mehrere Benchmarks für die Partikel-Tracking-Methode in OGS entwickelt. Die Simulationsergebnisse werden mit analytischen Lösungen und andere numerische Methoden verglichen, um die Aussagefähigkeit des vorgestellten Verfahrens zu bestätigen. Mit der Partikel-Tracking-Methode kann die Darcy-Strömung gelöst werden, die das wichtigste Kriterium in der Grundwasserströmung ist. Außerdem bewältigt die Methode auch andere Strömungsprozesse, wie die Forchheimer-Strömung und die Richards-Strömung. Zwei Anwendungen zeigen die Leistungsfähigkeit der Methode bei der prinzipiellen Handhabung von Problemen der realen Welt. Die Methode kann als ein Instrument zur Aufdeckung Erkennung der detaillierte Struktur von sich entwickelnden Schadstofffahnenangewendet werden.

In the numerical simulation of fluid flow and solute transport in porous media, finite element method (FEM) has long been utilized and has been proven to be efficient. In this work, an alternative approach called random walk particle tracking (RWPT) method is proposed. In this method, a finite number of particles represent the distribution of a solute mass. Each particle carries a certain fraction of the total mass and moves in the porous media according to the velocity field. The proposed RWPT model is established on a scientific software platform OpenGeoSys (OGS), which is an open source initiative for numerical simulation of thermo-hydro-mechanical-chemical (THMC) processes in porous media. The flow equation is solved using finite element method in OGS. The obtained hydraulic heads are numerically differentiated to obtain the velocity field. The particle tracking method does not solve the transport equation directly but deals with it in a physically stochastic manner by using the velocity field. Parallel computing concept is included in the model implementation to promote computational efficiency. Several benchmarks are developed for the particle tracking method in OGS to simulate solute transport in porous media and pore space. The simulation results are compared to analytical solutions and other numerical methods to test the presented method. The particle tracking method can accommodate Darcy flow as it is the main consideration in groundwater flow. Furthermore, other flow processes such as Forchheimer flow or Richards flow can be combined with as well. Two applications indicate the capability of the method to handle theoretical real-world problems. This method can be applied as a tool to elicit and discern the detailed structure of evolving contaminant plumes. / Bei der numerischen Simulation von Strömung und Stofftransport in porösen Medien hat die Nutzung der Finite-Elemente-Methode (FEM) eine lange Tradition und wird sich als effizient erweisen. In dieser Arbeit wird ein alternativer Ansatz, die random walk particle tracking (RWPT) Methode vorgeschlagen. Bei diesem Verfahren stellt eine endliche Anzahl von Partikeln die Verteilung eines gelösten Stoffes dar. Jedes Teilchen trägt einen bestimmten Bruchteil der Gesamtmasse und bewegt sich in den porösen Medien gemäß des Geschwindigkeitsfeldes. Das vorgeschlagene RWPT Modell basiert auf der wissenschaftlichen Softwareplattform OpenGeoSys (OGS), die eine Open-Source-Initiative für die numerische Simulation thermo-hydro-mechanisch-chemischen (THMC) in porösen Medien darstellt. Die Strömungsgleichung wird in OGS mit der Finite-Elemente-Methode gelöst. Der Grundwasserstand wird numerisch berechnet, um das Geschwindigkeitsfeld zu erhalten. Die Partikel-Tracking-Methode löst die Transportgleichung nicht direkt, sondern befasst sich mit ihr in einer physikalisch stochastische Weise unter Nutzung des Geschwindigkeitsfeldes. Zur Berücksichtigung der Recheneffizienz ist ein Parallel Computing-Konzept in der Modell-Implementierung enthalten. Zur Simulation des Stofftransports in porösen Medien und im Porenraum wurden mehrere Benchmarks für die Partikel-Tracking-Methode in OGS entwickelt. Die Simulationsergebnisse werden mit analytischen Lösungen und andere numerische Methoden verglichen, um die Aussagefähigkeit des vorgestellten Verfahrens zu bestätigen. Mit der Partikel-Tracking-Methode kann die Darcy-Strömung gelöst werden, die das wichtigste Kriterium in der Grundwasserströmung ist. Außerdem bewältigt die Methode auch andere Strömungsprozesse, wie die Forchheimer-Strömung und die Richards-Strömung. Zwei Anwendungen zeigen die Leistungsfähigkeit der Methode bei der prinzipiellen Handhabung von Problemen der realen Welt. Die Methode kann als ein Instrument zur Aufdeckung Erkennung der detaillierte Struktur von sich entwickelnden Schadstofffahnenangewendet werden.

The effect of in-situ or redistributed stress on solute transport in fractured rocks is one of the major concerns for many subsurface engineering problems. However, it remains poorly understood due to the difficulties in experiments and numerical modeling. The main aim of this thesis is to systematically investigate the influences of stress on solute transport in fractured rocks, at scales of single fractures and fracture networks, respectively. For a single fracture embedded in a porous rock matrix, a closed-form solution was derived for modeling the coupled stress-flow-transport processes without considering damage on the fracture surfaces. Afterwards, a retardation coefficient model was developed to consider the influences of damage of the fracture surfaces during shear processes on the solute sorption. Integrated with particle mechanics models, a numerical procedure was proposed to investigate the effects of gouge generation and microcrack development in the damaged zones of fracture on the solute retardation in single fractures. The results show that fracture aperture changes have a significant influence on the solute concentration distribution and residence time. Under compression, the decreasing matrix porosity can slightly increase the solute concentration. The shear process can increase the solute retardation coefficient by offering more sorption surfaces in the fracture due to gouge generation, microcracking and gouge crushing. To study the stress effects on solute transport in fracture systems, a hybrid approach combing the discrete element method for stress-flow simulations and a particle tracking algorithm for solute transport was developed for two-dimensional irregular discrete fracture network models. Advection, hydrodynamic dispersion and matrix diffusion in single fractures were considered. The particle migration paths were tracked first by following the flowing fluid (advection), and then the hydrodynamic dispersion and matrix diffusion were considered using statistic methods. The numerical results show an important impact of stress on the solute transport, by changing the solute residence time, distribution and travel paths. The equivalent dispersion coefficient is scale dependent in an asymptotic or exponential form without stress applied or under isotropic compression conditions. Matrix diffusion plays a dominant role in solute transport when the hydraulic gradient is small. Outstanding issues and main scientific achievements are also discussed. / QC 20111011

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