Benchmarks for multicomponent reactive transport across a cement/clay interface

The use of the subsurface for CO 2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone) and concrete. The development of models describing the mineralogical transformations at this interface is complicated, because contrasting ge...

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Published inComputational geosciences Vol. 19; no. 3; pp. 635 - 653
Main Authors Marty, Nicolas C. M., Bildstein, Olivier, Blanc, Philippe, Claret, Francis, Cochepin, Benoit, Gaucher, Eric C., Jacques, Diederik, Lartigue, Jean-Eric, Liu, Sanheng, Mayer, K. Ulrich, Meeussen, Johannes C. L., Munier, Isabelle, Pointeau, Ingmar, Su, Danyang, Steefel, Carl I.
Format Journal Article
LanguageEnglish
Published Cham Springer International Publishing 01.06.2015
Springer Nature B.V
Springer Verlag
Subjects
Benchmarking
Benchmarks
Carbon dioxide
Cation exchange
Cement
Chemical precipitation
Clay
Complexity
Diffusion coefficient
Earth and Environmental Science
Earth Sciences
Geochemistry
Geotechnical Engineering & Applied Earth Sciences
Geothermal energy
Hydrogeology
Mathematical Modeling and Industrial Mathematics
Mathematical models
Minerals
Original Paper
Performance assessment
Porosity
Radioactive wastes
Reaction kinetics
Sciences of the Universe
Sediment transport
Soil Science & Conservation
Transport
Waste disposal
MIN3P
Callovian-Oxfordian claystone
HYTEC
TOUGHREACT
Cement
Benchmark
CRUNCH
ORCHESTRA
PHREEQC
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Abstract The use of the subsurface for CO 2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone) and concrete. The development of models describing the mineralogical transformations at this interface is complicated, because contrasting geochemical conditions (Eh, pH, solution composition, etc.) induce steep concentration gradients and a high mineral reactivity. Due to the complexity of the problem, analytical solutions are not available to verify code accuracy, rendering code intercomparisons as the most efficient method for assessing code capabilities and for building confidence in the used model. A benchmark problem was established for tackling this issue. We summarize three scenarios with increasing geochemical complexity in this paper. The processes considered in the simulations are diffusion-controlled transport in saturated media under isothermal conditions, cation exchange reactions, and both local equilibrium and kinetically controlled mineral dissolution-precipitation reactions. No update of the pore diffusion coefficient as a function of porosity changes was considered. Seven international teams participated in this benchmarking exercise. The reactive transport codes used (TOUGHREACT, PHREEQC, with two different ways of handling transport, CRUNCH, HYTEC, ORCHESTRA, MIN3P-THCm) gave very similar patterns in terms of predicted solute concentrations and mineral distributions. Some differences linked to the considered activity models were observed, but they do not bias the general system evolution. The benchmarking exercise thus demonstrates that a reactive transport modelling specification for long-term performance assessment can be consistently addressed by multiple simulators.
AbstractList Issue Title: Special Issue on: REACTIVE TRANSPORT BENCHMARKS FOR SUBSURFACE ENVIRONMENTAL SIMULATION The use of the subsurface for CO2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone) and concrete. The development of models describing the mineralogical transformations at this interface is complicated, because contrasting geochemical conditions (Eh, pH, solution composition, etc.) induce steep concentration gradients and a high mineral reactivity. Due to the complexity of the problem, analytical solutions are not available to verify code accuracy, rendering code intercomparisons as the most efficient method for assessing code capabilities and for building confidence in the used model. A benchmark problem was established for tackling this issue. We summarize three scenarios with increasing geochemical complexity in this paper. The processes considered in the simulations are diffusion-controlled transport in saturated media under isothermal conditions, cation exchange reactions, and both local equilibrium and kinetically controlled mineral dissolution-precipitation reactions. No update of the pore diffusion coefficient as a function of porosity changes was considered. Seven international teams participated in this benchmarking exercise. The reactive transport codes used (TOUGHREACT, PHREEQC, with two different ways of handling transport, CRUNCH, HYTEC, ORCHESTRA, MIN3P-THCm) gave very similar patterns in terms of predicted solute concentrations and mineral distributions. Some differences linked to the considered activity models were observed, but they do not bias the general system evolution. The benchmarking exercise thus demonstrates that a reactive transport modelling specification for long-term performance assessment can be consistently addressed by multiple simulators.
The use of the subsurface for CO2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone) and concrete. The development of models describing the mineralogical transformations at this interface is complicated, because contrasting geochemical conditions (Eh, pH, solution composition, etc.) induce steep concentration gradients and a high mineral reactivity. Due to the complexity of the problem, analytical solutions are not available to verify code accuracy, rendering code intercomparisons as the most efficient method for assessing code capabilities and for building confidence in the used model. A benchmark problem was established for tackling this issue. We summarize three scenarios with increasing geochemical complexity in this paper. The processes considered in the simulations are diffusion-controlled transport in saturated media under isothermal conditions, cation exchange reactions, and both local equilibrium and kinetically controlled mineral dissolution-precipitation reactions. No update of the pore diffusion coefficient as a function of porosity changes was considered. Seven international teams participated in this benchmarking exercise. The reactive transport codes used (TOUGHREACT, PHREEQC, with two different ways of handling transport, CRUNCH, HYTEC, ORCHESTRA, MIN3P-THCm) gave very similar patterns in terms of predicted solute concentrations and mineral distributions. Some differences linked to the considered activity models were observed, but they do not bias the general system evolution. The benchmarking exercise thus demonstrates that a reactive transport modelling specification for long-term performance assessment can be consistently addressed by multiple simulators.
The use of the subsurface for CO sub(2) storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone) and concrete. The development of models describing the mineralogical transformations at this interface is complicated, because contrasting geochemical conditions (Eh, pH, solution composition, etc.) induce steep concentration gradients and a high mineral reactivity. Due to the complexity of the problem, analytical solutions are not available to verify code accuracy, rendering code intercomparisons as the most efficient method for assessing code capabilities and for building confidence in the used model. A benchmark problem was established for tackling this issue. We summarize three scenarios with increasing geochemical complexity in this paper. The processes considered in the simulations are diffusion-controlled transport in saturated media under isothermal conditions, cation exchange reactions, and both local equilibrium and kinetically controlled mineral dissolution-precipitation reactions. No update of the pore diffusion coefficient as a function of porosity changes was considered. Seven international teams participated in this benchmarking exercise. The reactive transport codes used (TOUGHREACT, PHREEQC, with two different ways of handling transport, CRUNCH, HYTEC, ORCHESTRA, MIN3P-THCm) gave very similar patterns in terms of predicted solute concentrations and mineral distributions. Some differences linked to the considered activity models were observed, but they do not bias the general system evolution. The benchmarking exercise thus demonstrates that a reactive transport modelling specification for long-term performance assessment can be consistently addressed by multiple simulators.
The use of the subsurface for CO 2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone) and concrete. The development of models describing the mineralogical transformations at this interface is complicated, because contrasting geochemical conditions (Eh, pH, solution composition, etc.) induce steep concentration gradients and a high mineral reactivity. Due to the complexity of the problem, analytical solutions are not available to verify code accuracy, rendering code intercomparisons as the most efficient method for assessing code capabilities and for building confidence in the used model. A benchmark problem was established for tackling this issue. We summarize three scenarios with increasing geochemical complexity in this paper. The processes considered in the simulations are diffusion-controlled transport in saturated media under isothermal conditions, cation exchange reactions, and both local equilibrium and kinetically controlled mineral dissolution-precipitation reactions. No update of the pore diffusion coefficient as a function of porosity changes was considered. Seven international teams participated in this benchmarking exercise. The reactive transport codes used (TOUGHREACT, PHREEQC, with two different ways of handling transport, CRUNCH, HYTEC, ORCHESTRA, MIN3P-THCm) gave very similar patterns in terms of predicted solute concentrations and mineral distributions. Some differences linked to the considered activity models were observed, but they do not bias the general system evolution. The benchmarking exercise thus demonstrates that a reactive transport modelling specification for long-term performance assessment can be consistently addressed by multiple simulators.
Author Steefel, Carl I.
Pointeau, Ingmar
Blanc, Philippe
Munier, Isabelle
Claret, Francis
Lartigue, Jean-Eric
Liu, Sanheng
Marty, Nicolas C. M.
Jacques, Diederik
Gaucher, Eric C.
Su, Danyang
Mayer, K. Ulrich
Bildstein, Olivier
Cochepin, Benoit
Meeussen, Johannes C. L.
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  surname: Steefel
  fullname: Steefel, Carl I.
  organization: Lawrence Berkeley National Laboratory
BackLink https://brgm.hal.science/hal-01355526$$DView record in HAL
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Copyright Springer International Publishing Switzerland 2014
Springer International Publishing Switzerland 2015
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ISSN 1420-0597
IngestDate Wed Jul 16 07:47:57 EDT 2025
Fri Jul 11 16:32:18 EDT 2025
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IsPeerReviewed true
IsScholarly true
Issue 3
Keywords MIN3P
Callovian-Oxfordian claystone
HYTEC
TOUGHREACT
Cement
Benchmark
CRUNCH
ORCHESTRA
PHREEQC
Language English
License Distributed under a Creative Commons Attribution 4.0 International License: http://creativecommons.org/licenses/by/4.0
LinkModel DirectLink
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PublicationSubtitle Modeling, Simulation and Data Analysis
PublicationTitle Computational geosciences
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PublicationYear 2015
Publisher Springer International Publishing
Springer Nature B.V
Springer Verlag
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Snippet The use of the subsurface for CO 2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone)...
Issue Title: Special Issue on: REACTIVE TRANSPORT BENCHMARKS FOR SUBSURFACE ENVIRONMENTAL SIMULATION The use of the subsurface for CO2 storage, geothermal...
The use of the subsurface for CO sub(2) storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between...
The use of the subsurface for CO2 storage, geothermal energy generation, and nuclear waste disposal will greatly increase the interaction between clay(stone)...
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SubjectTerms Benchmarking
Benchmarks
Carbon dioxide
Cation exchange
Cement
Chemical precipitation
Clay
Complexity
Diffusion coefficient
Earth and Environmental Science
Earth Sciences
Geochemistry
Geotechnical Engineering & Applied Earth Sciences
Geothermal energy
Hydrogeology
Mathematical Modeling and Industrial Mathematics
Mathematical models
Minerals
Original Paper
Performance assessment
Porosity
Radioactive wastes
Reaction kinetics
Sciences of the Universe
Sediment transport
Soil Science & Conservation
Transport
Waste disposal
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Title Benchmarks for multicomponent reactive transport across a cement/clay interface
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