High-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamics

Handle URI:
http://hdl.handle.net/10754/592886
Title:
High-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamics
Authors:
Bao, Kai; Yan, Mi; Allen, Rebecca; Salama, Amgad ( 0000-0002-4463-1010 ) ; Lu, Ligang; Jordan, Kirk E.; Sun, Shuyu ( 0000-0002-3078-864X ) ; Keyes, David E. ( 0000-0002-4052-7224 )
Abstract:
The present work describes a parallel computational framework for carbon dioxide (CO2) sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel high-performance-computing (HPC) systems. In this framework, a parallel reservoir simulator, reservoir-simulation toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, whereas the MD simulations are performed to provide the required physical parameters. Technologies from several different fields are used to make this novel coupled system work efficiently. One of the major applications of the framework is the modeling of large-scale CO2 sequestration for long-term storage in subsurface geological formations, such as depleted oil and gas reservoirs and deep saline aquifers, which has been proposed as one of the few attractive and practical solutions to reduce CO2 emissions and address the global-warming threat. Fine grids and accurate prediction of the properties of fluid mixtures under geological conditions are essential for accurate simulations. In this work, CO2 sequestration is presented as a first example for coupling reservoir simulation and MD, although the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical processes in the future. Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability is observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well-demonstrated with several experiments with hundreds of millions to one billion cells. To the best of our knowledge, the present work represents the first attempt to couple reservoir simulation and molecular simulation for large-scale modeling. Because of the complexity of subsurface systems, fluid thermodynamic properties over a broad range of temperature, pressure, and composition under different geological conditions are required, although the experimental results are limited. Although equations of state can reproduce the existing experimental data within certain ranges of conditions, their extrapolation out of the experimental data range is still limited. The present framework will definitely provide better flexibility and predictability compared with conventional methods.
KAUST Department:
Earth Science and Engineering Program; Physical Sciences and Engineering (PSE) Division; Extreme Computing Research Center
Citation:
High-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamics 2015 SPE Journal
Publisher:
Society of Petroleum Engineers (SPE)
Journal:
SPE Journal
Issue Date:
26-Oct-2015
DOI:
10.2118/163621-PA
Type:
Article
ISSN:
1086-055X
Additional Links:
http://www.onepetro.org/doi/10.2118/163621-PA
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Extreme Computing Research Center; Earth Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorBao, Kaien
dc.contributor.authorYan, Mien
dc.contributor.authorAllen, Rebeccaen
dc.contributor.authorSalama, Amgaden
dc.contributor.authorLu, Ligangen
dc.contributor.authorJordan, Kirk E.en
dc.contributor.authorSun, Shuyuen
dc.contributor.authorKeyes, David E.en
dc.date.accessioned2016-01-06T06:01:28Zen
dc.date.available2016-01-06T06:01:28Zen
dc.date.issued2015-10-26en
dc.identifier.citationHigh-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamics 2015 SPE Journalen
dc.identifier.issn1086-055Xen
dc.identifier.doi10.2118/163621-PAen
dc.identifier.urihttp://hdl.handle.net/10754/592886en
dc.description.abstractThe present work describes a parallel computational framework for carbon dioxide (CO2) sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel high-performance-computing (HPC) systems. In this framework, a parallel reservoir simulator, reservoir-simulation toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, whereas the MD simulations are performed to provide the required physical parameters. Technologies from several different fields are used to make this novel coupled system work efficiently. One of the major applications of the framework is the modeling of large-scale CO2 sequestration for long-term storage in subsurface geological formations, such as depleted oil and gas reservoirs and deep saline aquifers, which has been proposed as one of the few attractive and practical solutions to reduce CO2 emissions and address the global-warming threat. Fine grids and accurate prediction of the properties of fluid mixtures under geological conditions are essential for accurate simulations. In this work, CO2 sequestration is presented as a first example for coupling reservoir simulation and MD, although the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical processes in the future. Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability is observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well-demonstrated with several experiments with hundreds of millions to one billion cells. To the best of our knowledge, the present work represents the first attempt to couple reservoir simulation and molecular simulation for large-scale modeling. Because of the complexity of subsurface systems, fluid thermodynamic properties over a broad range of temperature, pressure, and composition under different geological conditions are required, although the experimental results are limited. Although equations of state can reproduce the existing experimental data within certain ranges of conditions, their extrapolation out of the experimental data range is still limited. The present framework will definitely provide better flexibility and predictability compared with conventional methods.en
dc.language.isoenen
dc.publisherSociety of Petroleum Engineers (SPE)en
dc.relation.urlhttp://www.onepetro.org/doi/10.2118/163621-PAen
dc.rightsArchived with thanks to SPE Journalen
dc.subjectMolecular Dynamicsen
dc.subjectReservoir Simulationen
dc.subjectCO2 Sequestrationen
dc.subjectHigh Performance Computingen
dc.titleHigh-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamicsen
dc.typeArticleen
dc.contributor.departmentEarth Science and Engineering Programen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentExtreme Computing Research Centeren
dc.identifier.journalSPE Journalen
dc.eprint.versionPost-printen
dc.contributor.institutionIBMen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorBao, Kaien
kaust.authorAllen, Rebeccaen
kaust.authorSalama, Amgaden
kaust.authorSun, Shuyuen
kaust.authorKeyes, David E.en
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