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Page 1
Modeling coupled processesSolving multi‐field problems with object‐oriented numerical methodsApplication examples in geotechnics and hydrology
Olaf Kolditz
Page 2
Variety of problems
T
H
M
C
Yajie Wu
Karsten Rink
Thomas KalbacherNorbert Böttcher
Page 3
GeothermalEnergy
GeotechnicalSystems
WaterQuality
Water Resources
Variety of geoscientific problem requires system analysis
Page 4
OutlineIntroduction / Motivation• Geotechnics• Hydrology, soil science
Governing equations
Software issues• Object‐oriented methods• HPC and visualization
Applications• CO2 sequestration• Nuclear waste deposition• Coupled hydrosystems• Geothermal energy (Norihiro Watanabe)
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HIGRADE Course onTHM Mechanics
http://www.ufz.de/index.php?en=17985
HIGRADE Course 2011onReactive Transport
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Continuum Mechanics
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Heat transport
Fluid flow
Reactive transport
Deformation
Hydraulics
Chemistry
Mechanics
Thermodynamics
Multi‐Physics: THMC coupled processes
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Porous Media: Phases and Components
Page 9
Theoretical background:Heat transport in porous media (T)
Governing equation
Boundary and initial conditions
Page 10
Theoretical background:Non‐isothermal flow in porous media (H)
Governing equation
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Theoretical background:Non‐isothermal flow in porous media (H)
Boundary and initial conditions
Page 12
Theoretical background:Deformation in porous media (M)
Governing equation
Boundary and initial conditions
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Constitutive theoryWang, Görke et al. (2007‐10)
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Constitutive theoryWang, Görke et al. (2007‐10)
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Constitutive theoryWang, Görke et al. (2007‐10)
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Constitutive theoryWang, Görke et al. (2007‐10)
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Governing Equations
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EOSEquations of state
Böttcher et al. (2010)
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GOVERNING EQUATIONSH3 Problem
gf
gfs
gf
h
qt
h
∇−=
=⋅∇+∂∂
Kq
q
gf
gfφ
( )zk
qtS
r
sfs
+Ψ∇−=
=⋅∇+∂∂
Kq
q
sf
sfφ
ofj
s
l
ofs
aa
hS
CH
qt
H
∇−=
=⋅∇+∂∂
−
+
1
1of
of
q
qφ
Diffusive wave surface flow
Richards flow in soil Groundwater flow in aquifer
10 ≤≤ aφ
Borden AquiferOK et al. (JHI 2008)
Jens‐Olaf Delfs
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Computational Mechanics
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Finite element approach:Weak forms with the test function
Heat balance equation (T)Mass balance equation (H)Momentum balance equation (M)
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Finite element approach:Applying the Galerkin method to the weak forms leads to the coupling equations
Thermal and hydraulic equations
•Mass and Laplace matrices
Mechanical equation
Page 23
Finite element approach:The derived coupling equations are solved in the problem‐dependent staggered/monolithic manner
H1H2
M
T
H1H2
M
T
Heat emitting waste CO2
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Numerical Methods ‐ Summary
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OO Software ConceptHPC Developments and Applications
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Heat transport
Fluid flow
Reactive transport
Deformation
Hydraulics
Chemistry
Mechanics
Thermodynamics
Multi‐Physics: THMC coupled processes
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Version 4: Object‐Orientationfor Multifield Problems
PCS
MSH
GEO
GeometryPointsPolylinesSurfacesVolumesDomains
TopologyNOD NodesELE Meshes
IC BC ST
MATMFPMSPMMPMCP
NUM
FEMFDMFVM
FCT
I/O
CProcess::Create()CProcess::Config()CProcess::Execute()
EQS
Kolditz & Bauer (2004)J Hydroinformatics
Source code reduction: 10 (V3) ‐> 3 MB (V4)
Ax = b
x = A‐1b
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OO‐ELEElement Objects
Wang & Kolditz (2007)J Num Methods Eng
Version 4.4 – OO‐FEM
Aij(xj)xi = bi
Page 29
Processor 0
...
Processor 1 Processor n
Version 4.5 – MPI‐FEM
• MPI parallelization
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MPI‐Efficiency for THM coupled problems
Wenqing Wang
Page 31
MPI‐Efficiency for THM coupled problems
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MPI‐Efficiency for THM coupled problems
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Version 4.7 – OpenMP
Theory vs. OpenMP
0
10
20
30
40
50
60
70
80
90
100
110
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
Number of Threads
% ti
me
in c
ompu
tatio
n
ICC Real time Theory
OpenMP OpenMP OpenMP
MPI MPI
SMP Node
• OpenMP parallelization
• Hybrid parallelization (GRID computing)
Test bed (8 x DualCore)
Simple test example
Page 34
• SX6 (HLRS)0.3 TFlop/s
• SX8 (HLRS)15 TFlop/s
• Cray XT3 (PSI)8.5 TFlop/s, 1664 CPUs
• BlueGene/L (FZJ)Test node
• LiClus (UFZ)256 CPUs (QuadCore)
• Strider (HLRS)256 Opteron CPUs
• Merlin 3 (PSI)256 Opteron CPUs
• HYDRA (ZAG)8 AMD Opteron CPUs
HPC Platforms
Linux ClusterSuper‐Computer
NEC‐SX8HYDRA
Page 35
Flexibility of OO codes, but …
THMCcoupling
Surface/subsurfacecouplingFracture networks
OpenMP
MPI
Page 36
Monte‐Carlo simulation on Parallel Clusters
Measurements
THM model
Stochastic reservoir model
Virtual reservoir1 …
Prediction1
Virtual reservoir2 Virtual reservoir N
Scenario / Assumptions
Prediction2 Prediction N…
Statistical property of sample data
Data analysis
THM model THM modelParallelization
Norihiro Watanabe
Page 37
(Parallel) Threading for Root‐Soil SystemsThomas Kalbacher
Page 38
Geochemical SimulatorsCoupled to OGS
MultiCompTransport
CHEMAPP
?FlexibleThermodynamics(High T, high C)
Special Data for nuclideThermodynamicsSorption & desorptionUncertainty
EQlinkPHREEQC
World wide distributedAquatic geochemistryLow T, low C, kineticFree code
BRNS
BiogeochemicalMicrobiologicalprocesses
GEMS
Page 39
PHREEQC ChemApp
BRNS GEMS
OGS Focus ‐ Reactive Transport
HIGRADE Course 2011: Reactive Transport
Page 40
Maintenance of scientific software ‐ OpenSource
(6 Partners from 4 countriesIn all about 100 people)
Page 41
Plattform‐independent: CMakeAutomated benchmarking: CTestScientific Visualization 3D data explorer: Qt
OGS 5 – a scientific open source project
Page 42
TESSIN ‐ Helmholtz Topic Center for Terrestrial Environmental System Simulation and INtegration
Data modelingHigh performance computingScientitic visualization
Water resourcesGeotechnics (CO2)Geothermal energyLandscape modeling
Page 43
Process UnderstandingBenchmarks / Code comparisonReal Applications
Page 44
Multiphase flow (H2)Chan‐Hee Park, Wenqing Wang
Page 45
3D multiphase flow
Chan‐Hee Park
Page 46
Known Numerical Issues and Workarounds: Multiphase flow
Local mass conservatory method• Finite difference method • Finite volume method• Mixed‐finite element method
Non‐local mass conservatory method• Standard Galerkin finite element method
Page 47
Primary Variables:Multiphase flow
Oil science: Pw and Pnw
Soil science: Pc and Pnw
Water resources science: Pw and Sw or Snw
Page 48
H2(PwSnw and PcPnw): Kueper’s Experiment ‐Heterogeneity (Water and Oil)
Selection of primary variables … don‘t forget about physics
Page 49
H2 (PwSnw): CO2 workshop in Stuttgart Germany 2008 (Water and CO2)
Is CO2 wetting or non‐wetting to media of our interests?
Page 50
Multiphase flow (H2T)Non‐isothermal effectsNorbert Böttcher, Ashok Singh
Page 51
Test case definition
for supercritical fluids(Böttcher et al. 2010)
Page 52
Non‐isothermal effects for supercritical fluids
for supercritical fluids(Böttcher et al. 2010)
Page 53
Multiphase flow consolidation (H2M)Defining test casesJoshua Taron, Uwe Görke
Page 54
Known Numerical Issues and Workarounds: Conversion of primary variables on nodal points to cell centers or the other way around
What if mechanical deformation is involved?• Merge of FEM and FVM or FDM
Page 55
A benchmark proposal for H2M ‐ Definition
Page 56
H2M: German test site for CO2 storage in deformable media
Fluid properties Medium properties
Page 57
A benchmark proposal for H2M ‐ Results
Page 58
A benchmark proposal for H2M ‐ Results
Page 59
Multiphase flow consolidation (H2M)Shear slip during CO2 injection
Page 60
H2M Problem Definition:
Shale
Sandstone
3 km
100 m
4 m
6 m
σV=76.5 MPa
σH=0.6σv
Line source of CO2 injection: 500 tones per year
Vertical cross-section at 3 km depth
100 m
1 km
∆x=1m and ∆z=0.5m
{pw=31 MPa and Snw=0} or {pc=19 kPa and pnw=pw+pc}
1 mqnw(50,1)= 1.87e-3 m3/day
σH=0.6σv
x
z
Page 61
CO2 Saturation with 20 Years of the Injection
1 year
10 years
20 years
100 years
Page 62
Safety Factors for Shear Slip Failure:The realistic failure mode
1 year
10 years
20 years
100 years
Page 63
A systematic for CO2 benchmarking #1 Processes
Page 64
A systematic for CO2 benchmarking #3 Scenarios
Page 65
Multiphase flow consolidation (TH2M)Non‐isothermal effects
Page 66
DECOVALEXDECOVALEX‐‐IV IV TaskTask DD
DEvelopment of COupled modelsAnd their VAlidation against EXperiments
Task D – Teams:DOE/LBNL Lawrence Berkeley National LaboratoryCAS Chinese Academy of ScienceJAEA/JNC Japan Atomic Energy Agency
Japan Nuclear Cycle Develoment Inst.Hazama Corporation
BGR/UFZ Federal Institut for GeosciencesHelmholtz Center forEnvironmental Sciences
Page 67
THM1/2 Task Definitions
Page 68
Geomechanical ProcessesShort‐Term Effects
Significant geomechanical effects are expected in response to heat release from the decaying radioactive waste
FEBEX type:
Drying / wetting of bentoniteinduces shrinkage and swelling in thebuffer
Yucca Mountain type:
High temperature dryout zone byboiling effects
Thermally induced stresses will act upon rock mass:
thermal expansion effects might be recoverable but …
Final DECOVALEX‐IV Reporting (Birkholzer et al. 2008)
Page 69
Geomechanical ProcessesLong‐Term Effects
thermal stresses may lead to irreversible impacts
Changes in the stress field during the heating period can lead to inelastic mechanical response induced by fracture shear slip or crushing of fracture asperities
Elevated temperatures and stresses will be maintained for long time periods ‐> increased microcracking, crack growth
‐> irreversible changes
in hydraulic properties
Final DECOVALEX‐IV Reporting (Birkholzer et al. 2008)
Page 70
THM Simulations ‐ T Process
THM1‐FEBEX THM1‐YuccaMountain
Page 71
THM Simulations ‐M Process
THM1‐FEBEX THM1‐YuccaMountain
Page 72
THM Simulations ‐ H ProcessTHM1‐FEBEX THM1‐YuccaMountain
Stress dependent
permeability
changes
for Yucca Mountain
type
Page 73
THM Teams – Flow models
Page 74
Time [Year] (Log scaling)
Satu
ratio
n
10-3 10-2 10-1 100 101 102 103 104 105 1060.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1.0
1.1
Present multi-phase modelRichards model
Time [Year] (Log scaling)
Air
pres
sure
[Pa]
10-3 10-2 10-1 100 101 102 103 104 105 1060.0E+00
2.0E+06
4.0E+06
6.0E+06
8.0E+06
1.0E+07
V1V2
Richards vs Two‐Phase Flow
Special Issue(2009)
Page 75
Richards vs Two‐Phase Flow
Page 76
Richards vs Two‐Phase Flow
Intrinsic permeability10‐13m2
Intrinsic permeability10‐18m2
Page 77
Richards vs Two‐Phase Flow
Page 78
Reactive Transport
Page 79
Results of THC Simulations1D‐TestMineral
Abundances
Page 80
Richards vs. Two‐Phase‐Flow Models
Figure 20: Alteration of Annite and Pyrite, Multiphase flow / Richards flow
Page 81
Reactive nuclide transport
120 species have to beconsidered to represent thegeochemical system
non‐ideal solid solutions
60 in PSI data base Haibing Shao (PhD thesis 2010)
Reactive TransportNuclear Waste Deposition
Page 82
Approaching the RealityGeometry matters …
Björn Zehner, Lars Bilke
Page 83
HPC in real applications of THM codes
Whiteshell URLCanada
Page 84
HPC in real applications of THM codes
Page 85
HPC in real applications of THM codes
Page 86
PresentationNorihiroWatanabe
Geothermal reservoir simulation
Page 87
Benchmarking projects in
CO2 storage: CO2BENCH
Hydrology: HNBENCH
Geothermics: GEOBENCH
BENCHMARKING
Page 88
Conclusions
Community efforts are necessary …• Observation & Data assimilation• Conceptual modelling• Numerical methods• Computer sciences• Open source philosophy• Transparent and efficient work platforms• Cooperation between NLs and Universities• …Computer power & man power …• more complexity must coincide with a better understanding
• …
Page 89
Thank you for your attention
Page 90
Hydrology II
TERENOwww.tereno.net
Page 91
Database
Bode ModelWork flow
Karsten RinkFeng Sun
Page 92
BODE BASINSELKE CATCHMENT
OGS‐DE
Page 93
SELKE CATCHMENTFirst results
mHM: Groundwater recharge OGS: Groundwater discharge
Wenqing WangLuis SamaniegoJens Delfs
Page 94
Hydrology I Yajie Wu
Page 95
106 grid nodes
Density‐dependent flow