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Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
An open-source multi-physics simulation framework for the energy sector: application-oriented development and code quality assurance
Thomas Nagel, Jobst Maßmann, Hua Shao, Norbert Böttcher, Gesa Ziefle, Peter Vogel, Haibing Shao, Dmitri Naumov, Lars Bilke, Thomas Fischer, Christoph Lehmann, Karsten Rink, Wenqing Wang, Norihiro Watanabe, Uwe-Jens Görke, Christof Beyer, Sebastian Bauer, Stefan Heusermann, Olaf Kolditz.
First EERA Annual Conference, 24–25 November 2016, Birmingham, UK.
Visit
www.ufz.de/comp-energy-sys
www.ufz.de/environmental-geotechnics
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Talk structure
The talk is structured along the following elements of code quality assurance
) Open-source & community integration
) Verification and validation
) Automated testing & professional software engineering
) International benchmarking & code documentation
) Link science–application
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
The OpenGeoSys project
) Community-driven open-source
project
) Coupled multi-physics modelling
& simulation
) Multi-platform
) Focus on ) Efficient data structures &
algorithms for HPC ) Self-explaining code ) Comprehensive documentation ) High test code coverage
) www.opengeosys.org
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Modelling workflow
prediction
balance laws
- mass balance(s) - linear and angular momentum balance(s) - energy balance(s) - entropy balance
govern
ing
equ
ation
s
physical modelling numerics and implementation validation & application
From:Thomas Nagel et al.“Multi-physical continuum models of thermochemical heat storage and transformation in porous media and powder beds—A review”.In: Applied Energy 178 (2016), pp. 323–345
material
independent
inverse modelling
validation
reference solutions
- analytical solutions - manufactured
solutions
ph
ysical insigh
t and
assum
ptio
ns
parameterisation experiments
simu
lation
results
numerical method
- FEM - FDM - FVM - ...
numerical model
validation
experiments
- differen
t bo
un
da
ry/initial co
nd
ition
s - d
ifferent geo
metry
- ...
verificatio
n
constitutive relations material
dependent
- mass transport (Darcy, Forchheimer, ...) - heat transport (Fourier, radiation, ...) - reaction/sorption equilibrium
(van't Hoff, Dubinin, ...) - reaction/sorption kinetics
(linear driving force, logarithmic driving force, ...)
- state-dependencies (e.g. conversion-dependent heat capacity)
- mixture rules (effective properties of mulitphase media)
- constraints (e.g. incompressibility) - ...
boundary and initial system
dependent
conditions
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Simulation workflow
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Development workflow
Propose a contribution:
) Easy to contribute
) Open communication
) Automated compilation & testing on different platforms
) Instant feedback
) → refine & repeat
Once contribution is accepted:
) More complex testing (e.g. memory leaks, runtime
checks)
) Automated deployment of binaries (release)
) Automated & manual documentation (website)
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
OGS software engineering
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Benchmarking initiatives
MoMaS: Modeling, Mathematics and numerical Simulations and is related to nuclear
waste management problems.
) MoMaS proposes numerical benchmarks to help evaluate computer codes.
) https://www.ljll.math.upmc.fr/cances/gdrmomas/benchmarks-en.html
Decovalex: Development of Coupled Models and their Validation against Experiments
) Multinational model comparison project for advancing the understanding and mathematical modeling of coupled thermo-hydro-mechanical (THM) and
thermo-hydro-chemical (THC) processes in geologic and engineered systems
associated with geologic disposal of radioactive waste.
) www.decovalex.org
SeS-Bench: Subsurface Environmental Simulation Benchmarking
) Develop and publish well-described benchmark problems to demonstrate
simulator conformance with norms established by the subsurface science and
engineering community.
) http://sesbenchv.blogspot.de
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Tutorials, benchmark books, peer-reviewed publications, online documentation
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Heat storage for solar thermal applications
) Sensible heat store made from saturated cement
) Modular design, integration into subsurface
) Assessment of environmental impact
) Improving system efficiency and lifetime
Xing-Yuan Miao et al.“Thermo-hydro-mechanical analysis of cement-based sensible heat stores for domestic applications”.In:
Environmental Earth Sciences 75.18 (2016), p. 1293
Intelligent hierarchical control buffer
storage
Auxiliary heating
IGLU-Energy storage
Shower
Radiator
Floor heating
IGLU heat storage
Green space
Soli
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Gas storage in salt caverns
) Caverns in salt rock for the storage of matter
(natural gas, hydrogen) or potential energy (pressurised air)
) Thermo-hydro-mechanical behaviour of host rock
) Stability and convergence analyses
) Viscoelastoplastic constitutive models
0.4
0.3
0.2
0.1
0
0 10 20 30 40
pressure / MPa
cavern A
cavern B
SF
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
lo
adin
g [
g/g
]
Thermochemical heat storage
) Material tailoring ↔ reactor design ↔ process integration
) High-temperature (200–1200 ◦C) and
low-temperature (<200 ◦C) systems
) metal hydroxides, metal oxides, zeolites,
hygroscopic salts
0.35
0.30
0.25
0.20
0.15
0.10
0.05
0.00 0 10 20 30 40 50 60
pressure [mbar]
T. Nagel et al.“The influence of gas-solid reaction kinetics in models of thermochemical heat storage under monotonic and cyclic loading”. In: Applied Energy 136 (2014), pp. 289–302
25.0 exp.
25.0 model
50.0 exp.
50.0 model
70.0 exp.
70.0 model
100.0 exp.
100.0 model
130.0 exp.
130.0 model
150.0 exp.
150.0 model
180.0 exp.
180.0 model
200.0 exp.
200.0 model
250.0 exp.
250.0 model
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Geothermal system analysis
) Shallow geothermal energy
) Deep geothermal systems, EGS
) Fractured porous media
) Subsurface heat storage
) Optimization of borehole arrays in urban areas
Philipp Hein et al.“A numerical study on the sustainability and efficiency of borehole heat exchanger coupled ground source heat pump systems”.In: Applied Thermal Engineering 100 (2016), pp. 421–433
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Safety assessment of energy waste repositories
) Nuclear waste deposition, carbon capture and
storage
) Near- and far-field THMC analyses of multi-barrier systems
) Radionuclide transport
) Integrity of various host/barrier rocks (granite,
clay, salt)
) Long-term safety analyses
Jobst Maßmann et al.“Thermo-Hydro-Mechanical Modeling of Coupled Processes in Clay Materials”.In: Modelling, Simulation and Software Concepts for Scientific-Technological Problems. Springer, 2011, pp. 29–74
Wenqing Wang et al.“A parallel finite element method for two-phase flow processes in porous media: OpenGeoSys with PETSc”.In: Environmental Earth Sciences 73.5 (2015), pp. 2269–2285
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
Conclusions
) The simulation of natural and complex technical systems for sustainable energy solutions requires advanced numerical modelling platforms in multi-physical
settings
) Open-source solutions allow fast and specific developments as well as direct
quality control and transparency of the employed methods
) Integrated workflows for data integration, model development, software engineering and visualization required for analyzing real-world systems
) Development process faster and more robust due to automated testing
) Transparency through documentation via multiple media
) Automated documentation to keep up with the development process
) Integration into the scientific community, international benchmarking initiatives,
link to practical applications to ensure state-of-the-art as well as relevance of the
developed methods
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
ReferencesI
[1]Thomas Nagel et al.“Multi-physical continuum models of thermochemical heat
storage and transformation in porous media and powder beds—A review”.In:
Applied Energy 178 (2016), pp. 323–345.
[2]Xing-Yuan Miao et al.“Thermo-hydro-mechanical analysis of cement-based
sensible heat stores for domestic applications”.In: Environmental Earth
Sciences 75.18 (2016), p. 1293.
[3]T. Nagel et al.“The influence of gas-solid reaction kinetics in models of
thermochemical heat storage under monotonic and cyclic loading”.In: Applied
Energy 136 (2014), pp. 289–302.
[4]Philipp Hein et al.“A numerical study on the sustainability and efficiency of borehole heat exchanger coupled ground source heat pump systems”.In:
Applied Thermal Engineering 100 (2016), pp. 421–433.
[5]Jobst Maßmann et al.“Thermo-Hydro-Mechanical Modeling of Coupled
Processes in Clay Materials”.In: Modelling, Simulation and Software Concepts
for Scientific-Technological Problems. Springer, 2011, pp. 29–74.
[6]Wenqing Wang et al.“A parallel finite element method for two-phase flow processes in porous media: OpenGeoSys with PETSc”.In: Environmental Earth
Sciences 73.5 (2015), pp. 2269–2285.
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
ReferencesII
[7]O. Kolditz et al.“OpenGeoSys: an open-source initiative for numerical simulation
of thermo-hydro-mechanical/chemical (THM/C) processes in porous media”.In: Environmental Earth Sciences 67.2 (09/01/2012), p. 589.
[8]Olaf Kolditz et al.“A systematic benchmarking approach for geologic CO2 injection and storage”.In: Environmental Earth Sciences 67.2 (09/01/2012),
p. 613.
[9]O. Kolditz et al., eds. Thermo-Hydro-Mechanical-Chemical Processes in Porous
Media.Lecture Notes in Computational Science and Engineering.
Springer-Verlag GmbH, 04/07/2012. XIII pp.
[10]O. Kolditz et al., eds. Thermo-Hydro-Mechanical-Chemical Processes in Fractured Porous Media: Modelling and Benchmarking. Closed Form Solutions.
Terrestrial Environmental Sciences. Springer International Publishing,
11/26/2014. xiv313 pp.
[11]O. Kolditz et al., eds. Thermo-Hydro-Mechanical-Chemical Processes in Fractured Porous Media: Modelling and Benchmarking. Benchmarking Initiatives.
Terrestrial Environmental Sciences. Springer-Verlag GmbH, 04/29/2016.
[12]Norbert Böttcher et al. Geoenergy Modeling I.Springer-Verlag GmbH,
06/27/2016.
Dr. Thomas Nagel, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany. [email protected]
ReferencesIII
[13]Haibing Shao et al. Geoenergy Modeling II.Springer-Verlag GmbH, 10/06/2016.
xiii94 pp.
[14]Norihiro Watanabe et al. Geoenergy Modeling III.Springer-Verlag GmbH,
11/06/2016. x pp.
