Modeling of THMC Processes in Geotechnical Applications

Transcription

1 of Processes in Geotechnical Olaf Kolditz Wenqing Wang Mingliang Xie Sebastian Bauer Chris McDermott Yanliang Du University of Tübingen Center for Applied Geoscience GeoSystemsResearch

2 duction Computation Application

3 Processes TH 2 MC T H 2 M C

4 Processes TH 2 MC T H 2 M C

5 duction Scaling Constitutives Chemical Reactions Swelling Computation Applcations δ Ehlers (1999)

6 Fluid Mass Conservation H Process Liquid flux: Vapor flux: Coupling Terms

7 Energy Conservation T Process Momentum Conservation M Process

8 Component Mass Conservation C Process I Xie, Bauer & Kolditz (2006) J Contaminant Hydrology

9 Component Mass Conservation C Process II Xie, Bauer & Kolditz (2006) J Contaminant Hydrology

10 Reactive Mass Transport Temperature Effects Empirical relationships van Hoff s equation log_k of Calcite Calcite Analytical expression EQ3/6 points van't Hoff equation Temperature ( C)

11 Process scale Scaling Problem 30,7cm Burette Tensiometer TDR Datalogger & Computer TDR Tensiometer Datalogger & Computer 10 -? bis 10-1 m Pump Water reservior Zylinder Tech UTD!? 10 1 m 10 3 m Assessment?!?? 10 5 m??? Source: Tom Schanz

12 atory Scale Constitutive Relationships Ehlers (1999) Plastic strain: single yield surface model Rotational hardening In cooperation 17 internal parmeters to adjust Wang, Datcheva, Schanz & Kolditz (2005) Computational Mechanics

13 Field Scale: : Dual Continua Approach Gehrke & van Genuchten (1993) d 30d 12d 200d 4d 1d 2h Preferential flow in soils Du & Kolditz (2005) Depth (m) d Saturation (-) Depth (m)

14 duction Scaling Constitutives Chemical Reactions Swelling Computation Applcations δ Ehlers (1999)

15 Swelling / shrinking processes in bentonite Xie, Agus, Schanz & Kolditz (2004) Int J Analytical and Numerical Methods in Geomechanics

16 Swelling process Interplanar spacing concentration (Norrish, 1954 in Nature)

17 Swelling Process Upscaling Theory d Volume Change τ A m δ One Particle n ILi = 2mAδ V Diffusive Double Layer Theory 0 δ = I 2 = εε 0 RT 2 F I n i = 1 3 c i Z i 2 1 / 2

18 Swelling process Porosity CHM swelling model Effective porosity Conceptual model for free swelling (Free swelling) (Constrained swelling)

19 Swelling process Permeability Relative permeabilities (van Genuchten 1982) Swelling relative permeability (Agus & Schanz 2004) (Oelkers, 1996)

20 Swelling process Wetting / drying cycles Wetting Drying Xie, Agus, Schanz & Kolditz (2004) Saturation process

21 Swelling pressure in cohesive materials Xie, Wang & Kolditz (2006) Transport in Porous Media

22 Swelling pressure in cohesive materials Water pressure Liquid saturation Vertical stress

23 Einführung Modellbildung Numerik Kopplung Verifizierung Computation Anwendung

24 Operator Splitting RM MMP MPC

25 World wide distributed Aquatic geochemistry Low T, low C, kinetic Free code PHREEQC EQ3/6 Many databases Pitzer law, kinetic High T, high C Commercial MultiComp Transport Geochemical Simulators Data Bases EQlink GEMS CHEMAPP?Flexible Thermodynamics (High T, high C) Realized Develope Special Data for nuclide Thermodynamics Sorption & desorption Uncertainty

26 Benchmark 1D: Comparison analytical solution - GeoSys 1.2E E E E E E E E E-04 Concentration [mol/l] 3.0E E-04 Na (PHREEQC) mol/l Cl (PHREEQC) mol/l K (PHREEQC) mol/l Ca (PHREEQC) mol/l Na (RF) mol/l Cl (RF) mol/l K (RF) mol/l Ca (RF) mol/l 1.0E E PV distance [cm] microorganisms (left axis) hydrocarbon (right axis) sulfate (right axis) microorganisms [g/l] sulfate, hydrocarbon [mol/l] Decay reactions Analytisch Analytisch Analytisch Analytisch GeoSys GeoSys GeoSys GeoSys x [m] Biodegradation Equilibrium Reactions normalized concentration [-]

27 Numerical accuracy: Schemes Comparison of Galerkin-FEM and LS-Mixed FEM for THM processes Korsawe, Wang, Starke & Kolditz (2006) Int J Num Methogs Engrg

28 Numerical accuracy Coupling errors Non-isothermal two-phase flow TH 2 process Partitioned Scheme Monolithic Scheme Kolditz & de Jonge (2004) J Computational Mechanics

29 Analysis of LabScale Experiments Processes in Cohesive Porous Media water supply Experimental set-up Cuevas et al (1997) steel carcase compacted bentonite plane heater 15 cm 3.75 cm 6.5 cm 3.5 cm TH 2 MC 21 Model 1.9 cm 5.4 cm Xie, Bauer, Shao & Kolditz (2006) J Contaminant Hydrology 8.9 cm 12.5 cm 13.1 cm Ion concentration [mol l -1 ] Concentration [mol/l] HCO 3 - With temperature gradient Constant temperature Albite Calcite Distance [m] Na (exp) Cl (Exp) S (Exp) SO 4 2+ Mg (Exp) S (RF) Ca (Exp) Cl (RF) Na (RF) Distance [m] Cl - Na + Tracer K + Mg 2+ Ca Solid phase concentration [mol l -1 (soil)] Mg (RF) Ca (RF) K (RF)

30 Einführung Modellbildung Numerik Computation Anwendung

31 RockFlow History RF1: ( ) Individual FORTRAN programs RF2: ( ) Coupling of FORTRAN modules RF3: ( ) C implementation Coupled processes RF4: (2002-) C++ implementation object-orientation PCS concept ObjLIBs ELE, MultiMSH concepts FDM, FVM User interface (GUI) ization...

32 GIS/DEM gocad AutoCAD GEOLib Gmsh TetGen MSHLib GeoSys/RockFlow V4 PhreeqC ChemApp PCSLib HPC MPI OpenMP C -> C++

33 RF4: Object-Orientation - Multifield Problems MFP MSP MMP MCP FCT I/O MAT IC BC ST NUM FEM FDM FVM PCS CProcess::Create() CProcess::Config() CProcess::Execute() EQS MSH GEO Geometry Points Polylines Surfaces Volumes Domains Topology NOD Nodes ELE Meshes Kolditz & Bauer (2004) J Hydroinformatics

34 OO-ELE Element Wang & Kolditz (2006) J Num Methods in Eng (submitted)

35 Höchstleistungsrechner -Rechner High Performance Computing Kemmler et al. (2005) Lecture Notes in Computer Science

36 Fragestellungen im Umweltbereich Water Resources Water Quality Geotechnical Systems Sources: Tom Schanz, SKB, UFZ, GIJP Geothermal Energy

37 Einführung Modellbildung Numerik Computation Anwendungen (Skalen) versuche Weimar versuch DECOVALEX Sondershausen

38 DECOVALEX DEvelopment of COupled models And their VAlidation against EXperiments Task D: LBNL Lawrence Berkeley National atory CAS Chinese Academy of Science JAEA Japan Atomic Enregy Agency BGR/ZAG Germany

39 DECOVALEX IV Near field scale (Barr and Birkholzer 2004) Task D1 (Couple experiment) Task D2 (Yucca Mountain)

40 DECOVALEX IV - T H 2 M C

41 DECOVALEX IV-THM THM-D1 Code Comparison Thermal induced effects

42 DECOVALEX IV-THM THM-D1 + Long term M effects Time effects in host rock: Creep analysis (M)

43 DECOVALEX IV-THM THM-D2

44 DECOVALEX IV- -D2: Fractured-porous media Continuum 1: Matrix 1 Continuum 2: Fractures h h Saturation PCS_1 (-) h 19h 18h 15h 10h 1h 5h Saturation PCS_2 (-) Distance (m) Dual Continuum Distance (m) h 19h Saturation Total (-) h 15h 10h 5h 0.2 1h Distance (m)

45 400 Temperature DECOVALEX IV-THC THC-D1 Saturation Y 10 Y Depth [m] ,000 Y 100 Y 550 1,000 Y 10,000 Y Temperature [ C] Ions Temperature ( C) Minerals Depth (m) C Ca SO4 Temperature Cl Na Depth (m) Phlogopite Albite Quartz Calcite Na-Montmorillonite K-Feldspar Concentration (mol/kg H2O) Change of mineral abundence (mol/l soil)

46 100 Y DECOVALEX IV-THC THC-D1 - Code Comparison Temperature ( C) C Ca SO4 Temperature Cl Na Depth (m) Concentration (mol/kg H2O) GeoSys/RockFlow Tough-React Depth (m) Montmor. dolom. Calcite Kspar Albite Quartz Annite Phlog Mineral Pre/Dis (+/- in mol/m3)

47 DECOVALEX TaskD - Benchmark Exercises DIV-TaskD-Case m DIV-TaskD-Case m BME1V 250 m BME2V 250 m 1.83 m 0.45 m m 0-2E m Fluxes PRESSURE1-4E+07 SATURATION E DIST DIST

48 Field Scale: Sealing Constructions in Salt Rock Sondershausen

49 duction Computation Application

50 TecScale: Fracturing Processes Displacement discontinuity within an element Post failure/localization related to plastic deformations

51 New / Alternative Methods - Uncertainty ANN, genetic algorithms Stochastic methods Multiscale concepts (MultiMSH-PCS)... ANN normalized degradation rate σ2 ln(k f )

52 Coupling of multi-scale systems Frame May 2005 X Z Multi-Process / Multi-Scale Compartment Approach Y Z Y X Coupled solving different PDEs on different discretizations (time / space)

53 Acknowledgements Thank you for your attention