Mining operations produce a multiscale network of fractures in the coal seams. Permeability evolution in rocks is important for coal bed methane (CBM) and shale gas exploitation as well as for greenhouse gas storage. Therefore, this work presents laboratory tests and a coupled model using PFC3D and FLAC3D to simulate the stress induced permeability evolution in coal samples. Basic mechanical properties are determined via lab testing. The spatial distributions of different components inside the reconstructed samples produce a significant heterogeneity based on CT technique. A newly developed experimental system is employed to perform 3-dimensional loading and to measure the flow rate simultaneously. The evolution process is described by 5 distinct phases in terms of permeability and deformation. Triaxial tests are simulated with PFC3D using a novel flexible wall boundary method. Gas seepage simulations are performed with FLAC3D. Relations between hydraulic properties and fracture data are established. Permeability and volumetric strain show good nonlinear exponential relation after a newly introduced expansion point. Piecewise relations fit the whole process, the expansion point can be treated as critical point. The structural characteristics of the samples influence this relation before and after the expansion point significantly.

The design and optimization of entrained flow gasifiers is conducted more and more via computational fluid dynamics (CFD). A detailed resolution of single coal particles within such simulations is nowadays not possible due to computational limitations. Therefore the coal particle conversion is often represented by simple 0-D models. For an optimization of such 0-D models a precise understanding of the physical processes at the boundary layer and within the particle is necessary. In real gasifiers the particles experience Reynolds numbers up to 10000. However in the literature the conversion of coal particles is mainly regarded under quiescent conditions. Therefore an analysis of the conversion of single particles is needed. Thereto the computational fluid dynamics can be used. For the detailed analysis of single reacting particles under flow conditions a CFD model is presented. Practice-oriented parameters as well as features of the CFD model result from CFD simulations of a Siemens 200MWentrained flow gasifier. The CFD model is validated against an analytical model as well as two experimental data-sets taken from the literature. In all cases good agreement between the CFD and the analytics/experiments is shown. The numerical model is used to study single moving solid particles under combustion conditions. The analyzed parameters are namely the Reynolds number, the ambient temperature, the particle size, the operating pressure, the particle shape, the coal type and the composition of the gas. It is shown that for a wide range of the analyzed parameter range no complete flame exists around moving particles. This is in contrast to observations made by other authors for particles in quiescent atmospheres. For high operating pressures, low Reynolds numbers, large particle diameters and high ambient temperatures a flame exists in the wake of the particle. The impact of such a flame on the conversion of the particle is low. For high steam concentrations in the gas a flame appears, which interacts with the particle and influences its conversion. Furthermore the impact of the Stefan-flow on the boundary layer of the particle is studied. It is demonstrated that the Stefan-flow can reduce the drag coefficient and the Nusselt number for several orders of magnitude. On basis of the CFD results two new correlations are presented for the drag coefficient and the Nusselt number. The comparison between the correlations and the CFD shows a significant improvement of the new correlations in comparison to archived correlations. The CFD-model is further used to study moving single porous particles under gasifying conditions. Therefore a 2-D axis-symmetric system of non-touching tori as well as a complex 3-D geometry based on the an inverted settlement of monodisperse spheres is utilized. With these geometries the influence of the Reynolds number, the ambient temperature, the porosity, the intrinsic surface and the size of the radiating surface is analyzed. The studies show, that the influence of the flow on the particle conversion is moderate. In particular the impact of the flow on the intrinsic transport and conversion processes is mainly negligible. The size of the radiating surface has a similar impact on the conversion as the flow in the regarded parameter range. On basis of the CFD calculations two 0-D models for the combustion and gasification of moving particles are presented. These models can reproduce the results predicted by the CFD sufficiently for a wide parameter range.:List of Figures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . IX List of Tables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .XIII Nomenclature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . XV Abstract . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . XIX 1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1 1.1 State of the Art in Carbon Conversion Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 1.1.1 Combustion of Solid Particles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 1.1.2 Gasification of Porous Particles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6 1.2 Classification of the Present Work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .7 1.3 Overview of the Work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .7 2 Basic Theory and Model Formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 2.1 Geometry and Length Scales of Coal Particles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .9 2.2 Conditions in a Siemens Like 200 MW Entrained Flow Gasifier . . . . . . . . . . . . . . . . . . . . 11 2.2.1 Velocity Field . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .12 2.2.2 Temperature Distribution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 2.2.3 Particle Volume Fraction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .19 2.3 Time Scales of the Physical Processes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20 2.4 Basic Assumptions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .21 2.5 Conservation Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22 2.6 Gas Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .26 2.7 Boundary Conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29 2.8 Numerics and Solution Strategy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .30 2.9 Mesh and Domain . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .31 3 CFD-based Oxidation Modeling of a Non-Porous Carbon Particle . . . . . . . . . . . . . . . . . . . . .37 3.1 Chemical Reaction System for Combustion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .37 3.1.1 Heterogeneous Reactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .37 3.1.2 Homogeneous Reactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .40 3.1.3 Comparison of the Semi-Global vs. Reduced Reaction Mechanisms for the Gas Phase . .41 3.2 Validation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .43 3.2.1 Validation Against an Analytical Solution of the Two-Film Model . . . . . . . . . . . . . . . . . .43 3.2.2 Validation Against Experiments I . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 3.2.3 Validation Against Experiments II . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .49 3.3 Influence of Ambient Temperature and Reynolds Number . . . . . . . . . . . . . . . . . . . . . . . .51 3.4 Influence of Heterogeneous Kinetics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59 3.5 Influence of Atmosphere . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .61 3.6 Influence of Operating Pressure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .66 3.7 Influence of Particle Diameter . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .70 3.8 The influence of Particle Shape . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73 3.9 Impact of Stefan Flow on the Boundary Layer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 3.9.1 Impact of Stefan Flow on the Drag Coefficient . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .83 3.9.2 Impact of Stefan Flow on the Nusselt and Sherwood Number . . . . . . . . . . . . . . . . . . . .85 3.10 Single-Film Sub-Model vs. CFD . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90 3.11 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96 4 CFD-based Numerical Modeling of Partial Oxidation of a Porous Carbon Particle . . . . . . . . . .99 4.1 Chemical Reaction System for Gasification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100 4.1.1 Heterogeneous Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .100 4.1.2 Homogeneous Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101 4.2 Two-Dimensional Simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106 4.2.1 Geometry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106 4.2.2 Influence of Reynolds Number and Ambient Temperature . . . . . . . . . . . . . . . . . . . . . .109 4.2.3 Influence of Porosity and Internal Surface . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . 120 4.3 Comparative Three-Dimensional Simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126 4.3.1 Geometry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .126 4.3.2 Results of the 3-D Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127 4.4 Extended Sub-Model for Gasification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .133 4.5 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .138 5 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . .141 5.1 Summary of This Work . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . .141 5.2 Recommendations for Future Works . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143 Bibliography . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .145 6 Appendix . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157 6.1 Appendix I: Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157 6.2 Appendix II: Two-Film Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158 6.3 Appendix III: Sub-Model for the Combustion of Solid Particles . . . . . . . . . . . . . . . . . . . . 160 6.4 Appendix IV: Sub-Model for the Gasification of Porous Particles . . . . . . . . . . . . . . . . . . . 161

Nowadays society strongly depends on its available resources and the long term stability of the surrounding ecosystem. Numerical modelling has become a general standard for evaluating past, current or future system states for a large number of applications supporting decision makers in proper management. In order to ensure the correct representation of the investigated processes and results of a simulation, verification examples (benchmarks), that are based on observation data or analytical solutions, are utilized to evaluate the numerical modelling tool. In many parts of the world, groundwater is an important resource for freshwater. While it is not only limited in quantity, subsurface water bodies are often in danger of contamination from various natural or anthropogenic sources. Especially in arid regions, marine saltwater intrusion poses a major threat to groundwater aquifers which mostly are the exclusive source of freshwater in these dry climates. In contrast to common numerical groundwater modelling, density-driven flow and mass transport have to be considered as vital processes in the system and in scenario simulations for fresh-saltwater interactions. In the beginning of this thesis, the capabilities of the modelling tool OpenGeoSys are verified with selected benchmarks to represent the relevant non-linear process coupling. Afterwards, variable-density application and process studies on different scales are presented. Application studies comprehend regional groundwater modelling of a coastal aquifer system extensively used for agricultural irrigation, as well as hydro-geological model development and parametrization. In two process studies, firstly, a novel method to model gelation of a solute in porous media is developed and verified on small scale laboratory observation data, and secondly, investigations of thermohaline double-diffusive Rayleigh regimes on medium scale are carried out. With the growing world population and, thus, increasing pressure on non-renewable resources, intelligent management strategies intensify demand for potent simulation tools and development of novel methods. In that way, this thesis highlights not only OpenGeoSys’ potential of density-dependent process modelling, but the comprehensive importance of variable-density flow and transport processes connecting, both, avant-garde scientific research, and real-world application challenges.

Die Effektivität keramischer Wärmeübertrager kann durch eine feinere Strukturierung der Oberflächen gesteigert werden. Dies kann durch die Integration textiler Urformen anstatt der konventionell im Schlickguss hergestellten gröberen Geometrien erfolgen. Für Strukturierungen in Form von wandgebundenen Halbbögen werden die Ergebnisse umfangreicher experimenteller und numerischer Untersuchungen zu den wärmetechnischen und strömungsmechanischen Eigenschaften vorgestellt. Basierend auf den Erkenntnissen der mittels numerischer Simulation durchgeführten Parameterstudie werden verschiedene Empfehlungen für eine optimierte Anordnung der Halbbögen gegeben, um das Verhältnis von Wärmeübergang zur Druckverlust zu verbessern. Die experimentellen Ergebnisse belegen die Richtigkeit der gewählten Randbedingungen und Vereinfachungen im numerischen Modell. Des Weiteren wurden die Strömungsstrukturen mit laserdiagnostischen Messmethoden umfangreich charakterisiert.

Nowadays society strongly depends on its available resources and the long term stability of the surrounding ecosystem. Numerical modelling has become a general standard for evaluating past, current or future system states for a large number of applications supporting decision makers in proper management. In order to ensure the correct representation of the investigated processes and results of a simulation, verification examples (benchmarks), that are based on observation data or analytical solutions, are utilized to evaluate the numerical modelling tool. In many parts of the world, groundwater is an important resource for freshwater. While it is not only limited in quantity, subsurface water bodies are often in danger of contamination from various natural or anthropogenic sources. Especially in arid regions, marine saltwater intrusion poses a major threat to groundwater aquifers which mostly are the exclusive source of freshwater in these dry climates. In contrast to common numerical groundwater modelling, density-driven flow and mass transport have to be considered as vital processes in the system and in scenario simulations for fresh-saltwater interactions. In the beginning of this thesis, the capabilities of the modelling tool OpenGeoSys are verified with selected benchmarks to represent the relevant non-linear process coupling. Afterwards, variable-density application and process studies on different scales are presented. Application studies comprehend regional groundwater modelling of a coastal aquifer system extensively used for agricultural irrigation, as well as hydro-geological model development and parametrization. In two process studies, firstly, a novel method to model gelation of a solute in porous media is developed and verified on small scale laboratory observation data, and secondly, investigations of thermohaline double-diffusive Rayleigh regimes on medium scale are carried out. With the growing world population and, thus, increasing pressure on non-renewable resources, intelligent management strategies intensify demand for potent simulation tools and development of novel methods. In that way, this thesis highlights not only OpenGeoSys’ potential of density-dependent process modelling, but the comprehensive importance of variable-density flow and transport processes connecting, both, avant-garde scientific research, and real-world application challenges.:Abstract Zusammenfassung Nomenclature List of Figures List of Tables I Background and Fundamentals 1 Introduction 1.1 Motivation 1.2 Structure of the Thesis 1.3 Variable-Density Flow in Literature 2 Theory and Methods 2.1 Governing Equations 2.2 Fluid Properties 2.3 Modelling and Visualization Tools 3 Benchmarks 3.1 Steady-state Unconfined Groundwater Table 3.2 Theis Transient Pumping Test 3.3 Transient Saltwater Intrusion 3.4 Development of a Freshwater Lens II Applications 4 Extended Inverse Distance Weighting Interpolation 4.1 Motivation 4.2 Extension of IDW Method 4.3 Artificial Test and Regional Scale Application 4.4 Summary and Conclusions 5 Modelling Transient Saltwater Intrusion 5.1 Background and Motivation 5.2 Methods and Model Setup 5.3 Simulation Results and Discussion 5.4 Summary, Conclusion and Outlook 6 Gelation of a Dense Fluid 6.1 Motivation 6.2 Methods and Model Setup 6.3 Results and Conclusions 7 Delineating Double-Diffusive Rayleigh Regimes 7.1 Background and Motivation 7.2 Methods and Model Setup 7.3 Results 7.4 Conclusions and Outlook III Summary and Conclusions 8 Important Achievements 9 Conclusions and Outlook Bibliography Publications Acknowledgements Appendix

Die Effektivität keramischer Wärmeübertrager kann durch eine feinere Strukturierung der Oberflächen gesteigert werden. Dies kann durch die Integration textiler Urformen anstatt der konventionell im Schlickguss hergestellten gröberen Geometrien erfolgen. Für Strukturierungen in Form von wandgebundenen Halbbögen werden die Ergebnisse umfangreicher experimenteller und numerischer Untersuchungen zu den wärmetechnischen und strömungsmechanischen Eigenschaften vorgestellt. Basierend auf den Erkenntnissen der mittels numerischer Simulation durchgeführten Parameterstudie werden verschiedene Empfehlungen für eine optimierte Anordnung der Halbbögen gegeben, um das Verhältnis von Wärmeübergang zur Druckverlust zu verbessern. Die experimentellen Ergebnisse belegen die Richtigkeit der gewählten Randbedingungen und Vereinfachungen im numerischen Modell. Des Weiteren wurden die Strömungsstrukturen mit laserdiagnostischen Messmethoden umfangreich charakterisiert.:0 Verwendete Symbole und Formelzeichen IV 1 Einleitung 1 1.1 Motivation 1 1.2 Lösungsansatz 2 1.3 Zielstellung und Struktur der Arbeit 4 2 Stand der Technik 5 2.1 Vorwort 5 2.2 Kennzahlen zur Charakterisierung von Rekuperatoren und Wärmeüber-trageroberflächen 6 2.3 Strömungszustände und Strömungsprofile 13 2.3.1 Grenzschichten von Strömungen 13 2.3.2 Laminare Strömung zwischen zwei parallelen Platten und im Rechteckkanal 14 2.3.3 Turbulente Strömung zwischen zwei parallelen Platten 15 2.3.4 Kenngrößen, Längen- und Zeitmaße von turbulenten Strömungen 16 2.4 Umströmung von Zylindern und Wärmeübergang an Zylindern 19 2.4.1 Quer angeströmter Zylinder, Wirbelablösung und Kármánsche Wirbelstraße 19 2.4.2 Hufeisenwirbel um einen wandgebundenen Zylinder 25 2.4.3 Zylinder in Wechselwirkung miteinander und Zylinder in Tandempaarung 27 2.4.4 Quer angeströmter Zylinder parallel zu einer Wand 28 2.5 Weitere den Wärmeübergang steigernde Strukturen 29 2.5.1 Rohrbündel 30 2.5.2 Stabrippen – „pin fins“ 31 2.5.3 Zweidimensionale Rippengeometrien 33 2.5.4 Gedrehte Bleche und andere Einbauten in Rohrquerschnitten 36 2.5.5 Turbulatoren 38 2.5.6 Poröse Körper 39 2.5.7 Drähte als wärmeübergangsteigernde Struktur 40 2.6 Wärmeübertrager für Industriegasbrenner 41 3 Numerische und experimentelle Untersuchungen der neuentwickelten Wärmeübertragerstruktur 45 4 Numerische Untersuchungen bezüglich des Strömungsfelds um die Bogenstrukturen 49 4.1 Randbedingungen und Vernetzung der numerischen Simulation 49 4.2 Bemerkungen zum Turbulenzmodell 54 4.3 Validierung des numerischen Modells am leeren Kanal 59 4.4 Ergebnisse für die Grundgeometrie 63 4.5 Parameterstudie zur Anordnung und Anzahl der Bögen 70 4.5.1 Variation der Bogendichte 70 4.5.2 Variation der Anordnung der Bögen zueinander bei konstanter Bogendichte 75 4.5.3 Variation der Kanalhöhe bei konstanten Randbedingungen 78 4.5.4 Variation der Kanalhöhe bei umgekehrten Randbedingungen 80 4.5.5 Variation des Bogendurchmessers D 82 4.5.6 Bemerkung zum Anstellwinkel 83 5 Experimentelle Untersuchungen zum Wärmeübergangskoeffizienten 85 5.1 Versuchsaufbau 85 5.2 Versuchsdurchführung und Auswertung 88 5.3 Vergleich des Versuchsstandes mit Untersuchungen für Spaltströmungen 90 5.4 Referenzmessungen mit metallischen Wärmeübertragerstrukturen 93 5.4.1 Ergebnisse für die Grundgeometrie 93 5.4.2 Variation der Kanalhöhe 96 5.4.3 Variation der Kanalhöhe bei umgekehrten Randbedingungen 97 5.5 Messung mit keramischen Strukturen 98 6 Experimentelle Untersuchungen zum Strömungsverhalten 101 6.1 Versuchsaufbau 101 6.2 PIV-Messungen 104 6.2.1 Allgemeines zum Messprinzip 104 6.2.2 Messaufbau 105 6.2.3 Versuchsergebnisse 106 6.3 LDA-Messungen 111 6.3.1 Allgemeines zum Messprinzip und zur Versuchsdurchführung 111 6.3.2 Validierung des Versuchsstandes 114 6.3.3 Strömungsprofile aus der LDA-Messung 117 6.3.4 Wirbelablösung im Bogennachlauf 130 6.3.5 Skalen der Strömung 144 7 Anwendungsbeispiel: Rekuperatorbrenner 151 7.1 Brennerprototyp und Versuchsdurchführung 151 7.2 Versuchsergebnisse und Auswertung 153 8 Zusammenfassung und Ausblick 157 9 Literaturverzeichnis 161 10 Anhang 173 10.1 Messtechnik des Windkanals 173 10.2 PIV-Messtechnik 175 10.3 LDA-Messtechnik 176 10.4 Versuche mit dem Rekuperatorprototypen 177