Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components

In this work we employ a reduced-order basis of conservative chemical components to model reactive transport using a Lagrangian (particle tracking) method. While this practice is well-understood in the Eulerian (grid-based) context, its adaptation to a Lagrangian context requires a novel reformulati...

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Authors: Solé Marí, Guillem|||0000-0002-9890-079X, Schmidt, Michael J., Bolster, Diogo, Fernández García, Daniel|||0000-0002-4667-3003
Format: article
Publication Date:2021
Country:España
Institution:Universitat Politècnica de Catalunya (UPC)
Repository:UPCommons. Portal del coneixement obert de la UPC
Language:English
OAI Identifier:oai:upcommons.upc.edu:2117/353052
Online Access:https://hdl.handle.net/2117/353052
https://dx.doi.org/10.1029/2020WR028679
Access Level:Open access
Keyword:Hydrology--Mathematical models
Hidrologia -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia
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oai_identifier_str oai:upcommons.upc.edu:2117/353052
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spelling Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative componentsSolé Marí, Guillem|||0000-0002-9890-079XSchmidt, Michael J.Bolster, DiogoFernández García, Daniel|||0000-0002-4667-3003Hydrology--Mathematical modelsHidrologia -- Models matemàticsÀrees temàtiques de la UPC::Enginyeria civil::Geologia::HidrologiaIn this work we employ a reduced-order basis of conservative chemical components to model reactive transport using a Lagrangian (particle tracking) method. While this practice is well-understood in the Eulerian (grid-based) context, its adaptation to a Lagrangian context requires a novel reformulation of particle transport properties. Because the number of conservative-species particles need not change during simulation, spatial resolution stays constant in time, and there is no increase in computational expense due to increasing numbers of product particles. Additionally, this treatment simplifies the interaction between equilibrium and kinetic reactions and allows the use of species-dependent transport operators at the same time. We apply this method to model a suite of simple test problems that include equilibrium and kinetic reactions, and results exhibit excellent match with base-case Eulerian results. Finally, we apply the new method to model a 2D problem concerning the mobilization of cadmium by a CO2 leak, showing the potential applicability of the proposed methodology.The authors thank Nicolae Suciu and two anonymous reviewers for their very useful comments and suggestions. This work was supported by the US Army Research Office under Contract/Grant W911NF-18-1-0338, as well as by the Spanish Ministry of Economy and Competitiveness through projects WE-NEED (PCIN-2015-248) and INDEMNE (CGL2015-69768-R). Sandia National Laboratories is a multi-mission laboratory managed and operated by the National Technology and Engineering Solutions of Sandia, L.L.C., a wholly owned subsidiary of Honeywell International, Inc., for the DOE's National Nuclear Security Administration under contract DE-NA0003525.Peer Reviewed20212021-04-0120212021-10-05journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/353052https://dx.doi.org/10.1029/2020WR028679reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)InglésengMinisterio de Economía y Competitividad http://doi.org/10.13039/501100003329 PCIN-2015-248 LAS NECESIDADES DE AGUA, LA DISPONIBILIDAD, LA CALIDAD Y LA SOSTENIBILIDADMinisterio de Economía y Competitividad http://doi.org/10.13039/501100003329 CGL2015-69768-R INCREMENTO EN LA DEGRADACION DE COMPUESTOS EMERGENTES MEDIANTE FLUJO CAOTICO EN SISTEMAS DE RECARGA ARTIFICIAL Y EVALUACION DEL RIESGO ASOCIADOopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/3530522026-05-27T15:37:01Z
dc.title.none.fl_str_mv Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
title Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
spellingShingle Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
Solé Marí, Guillem|||0000-0002-9890-079X
Hydrology--Mathematical models
Hidrologia -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia
title_short Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
title_full Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
title_fullStr Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
title_full_unstemmed Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
title_sort Random-walk modeling of reactive transport in porous media with a reduced-order chemical basis of conservative components
dc.creator.none.fl_str_mv Solé Marí, Guillem|||0000-0002-9890-079X
Schmidt, Michael J.
Bolster, Diogo
Fernández García, Daniel|||0000-0002-4667-3003
author Solé Marí, Guillem|||0000-0002-9890-079X
author_facet Solé Marí, Guillem|||0000-0002-9890-079X
Schmidt, Michael J.
Bolster, Diogo
Fernández García, Daniel|||0000-0002-4667-3003
author_role author
author2 Schmidt, Michael J.
Bolster, Diogo
Fernández García, Daniel|||0000-0002-4667-3003
author2_role author
author
author
dc.subject.none.fl_str_mv Hydrology--Mathematical models
Hidrologia -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia
topic Hydrology--Mathematical models
Hidrologia -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia
description In this work we employ a reduced-order basis of conservative chemical components to model reactive transport using a Lagrangian (particle tracking) method. While this practice is well-understood in the Eulerian (grid-based) context, its adaptation to a Lagrangian context requires a novel reformulation of particle transport properties. Because the number of conservative-species particles need not change during simulation, spatial resolution stays constant in time, and there is no increase in computational expense due to increasing numbers of product particles. Additionally, this treatment simplifies the interaction between equilibrium and kinetic reactions and allows the use of species-dependent transport operators at the same time. We apply this method to model a suite of simple test problems that include equilibrium and kinetic reactions, and results exhibit excellent match with base-case Eulerian results. Finally, we apply the new method to model a 2D problem concerning the mobilization of cadmium by a CO2 leak, showing the potential applicability of the proposed methodology.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021-04-01
2021
2021-10-05
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/353052
https://dx.doi.org/10.1029/2020WR028679
url https://hdl.handle.net/2117/353052
https://dx.doi.org/10.1029/2020WR028679
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Economía y Competitividad http://doi.org/10.13039/501100003329 PCIN-2015-248 LAS NECESIDADES DE AGUA, LA DISPONIBILIDAD, LA CALIDAD Y LA SOSTENIBILIDAD
Ministerio de Economía y Competitividad http://doi.org/10.13039/501100003329 CGL2015-69768-R INCREMENTO EN LA DEGRADACION DE COMPUESTOS EMERGENTES MEDIANTE FLUJO CAOTICO EN SISTEMAS DE RECARGA ARTIFICIAL Y EVALUACION DEL RIESGO ASOCIADO
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300719

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