A general and efficient numerical solution of reactive transport with multirate mass transfer

The presence of low permeability regions within porous media impacts solute transport and the distribution of species concentrations. Therefore, (bio)chemical reactions are equally affected. Multirate Mass Transfer (MRMT) models can be used to represent this anomalous transport process. MRMT concept...

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Autores: Wang, Jingjing, Carrera Ramírez, Jesús|||0000-0002-8054-4352, Saaltink, Maarten Willem|||0000-0003-0553-4573, Valhondo González, Cristina|||0000-0002-4009-5476
Tipo de recurso: artículo
Fecha de publicación:2021
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/359183
Acceso en línea:https://hdl.handle.net/2117/359183
https://dx.doi.org/10.1016/j.cageo.2021.104953
Access Level:acceso abierto
Palabra clave:Groundwater flow--Mathematical models
Reactive transport modeling
Multirate mass transfer
Kinetic reactions
Non-linear system
Aigües subterrànies -- Fluxe -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia subterrània
id ES_abdd99e97c62183f0aa60837c85d64da
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network_acronym_str ES
network_name_str España
repository_id_str
spelling A general and efficient numerical solution of reactive transport with multirate mass transferWang, JingjingCarrera Ramírez, Jesús|||0000-0002-8054-4352Saaltink, Maarten Willem|||0000-0003-0553-4573Valhondo González, Cristina|||0000-0002-4009-5476Groundwater flow--Mathematical modelsReactive transport modelingMultirate mass transferKinetic reactionsNon-linear systemAigües subterrànies -- Fluxe -- Models matemàticsÀrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia subterràniaThe presence of low permeability regions within porous media impacts solute transport and the distribution of species concentrations. Therefore, (bio)chemical reactions are equally affected. Multirate Mass Transfer (MRMT) models can be used to represent this anomalous transport process. MRMT conceptualizes the medium as a set of multiple continua: one mobile zone and multiple immobile zones. It simulates species transport in mobile and immobile zones simultaneously, which are related by first-order mass exchange. Numerical modeling of reactive transport in this kind of multicontinua media is complex and demanding because of the high dimensionality of the problem. In this paper, we establish the governing equations of reactive transport in multicontinuum media incorporating chemical kinetics into the governing equations. We propose a general numerical solution of reactive transport with MRMT by applying direct substitution approach (DSA) based on Newton-Raphson method. The efficiency of the proposed algorithm benefits of the block structure of the system, which allows us to eliminate immobile zones equations and leads to significant savings in CPU time. We test the validity of the developed solution by comparison with other numerical and analytical solutions.The authors acknowledge the support of project NITREM initiated and funded by EIT (European Institute of Innovation and Technology), and the Water-JPI European Union project MARadentro, project number PCI2019-103425-WW2017.Peer Reviewed20222022-01-0120212021-12-24journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/359183https://dx.doi.org/10.1016/j.cageo.2021.104953reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)InglésengAgencia Estatal de Investigación http://doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PCI2019-103425 RECARGA GESTIONADA DE ACUIFEROS: ABORDANDO LOS RIESGOS ASOCIADOS A LA RECARGA DE AGUAS REGENERADASopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttps://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/3591832026-05-27T15:37:01Z
dc.title.none.fl_str_mv A general and efficient numerical solution of reactive transport with multirate mass transfer
title A general and efficient numerical solution of reactive transport with multirate mass transfer
spellingShingle A general and efficient numerical solution of reactive transport with multirate mass transfer
Wang, Jingjing
Groundwater flow--Mathematical models
Reactive transport modeling
Multirate mass transfer
Kinetic reactions
Non-linear system
Aigües subterrànies -- Fluxe -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia subterrània
title_short A general and efficient numerical solution of reactive transport with multirate mass transfer
title_full A general and efficient numerical solution of reactive transport with multirate mass transfer
title_fullStr A general and efficient numerical solution of reactive transport with multirate mass transfer
title_full_unstemmed A general and efficient numerical solution of reactive transport with multirate mass transfer
title_sort A general and efficient numerical solution of reactive transport with multirate mass transfer
dc.creator.none.fl_str_mv Wang, Jingjing
Carrera Ramírez, Jesús|||0000-0002-8054-4352
Saaltink, Maarten Willem|||0000-0003-0553-4573
Valhondo González, Cristina|||0000-0002-4009-5476
author Wang, Jingjing
author_facet Wang, Jingjing
Carrera Ramírez, Jesús|||0000-0002-8054-4352
Saaltink, Maarten Willem|||0000-0003-0553-4573
Valhondo González, Cristina|||0000-0002-4009-5476
author_role author
author2 Carrera Ramírez, Jesús|||0000-0002-8054-4352
Saaltink, Maarten Willem|||0000-0003-0553-4573
Valhondo González, Cristina|||0000-0002-4009-5476
author2_role author
author
author
dc.subject.none.fl_str_mv Groundwater flow--Mathematical models
Reactive transport modeling
Multirate mass transfer
Kinetic reactions
Non-linear system
Aigües subterrànies -- Fluxe -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia subterrània
topic Groundwater flow--Mathematical models
Reactive transport modeling
Multirate mass transfer
Kinetic reactions
Non-linear system
Aigües subterrànies -- Fluxe -- Models matemàtics
Àrees temàtiques de la UPC::Enginyeria civil::Geologia::Hidrologia subterrània
description The presence of low permeability regions within porous media impacts solute transport and the distribution of species concentrations. Therefore, (bio)chemical reactions are equally affected. Multirate Mass Transfer (MRMT) models can be used to represent this anomalous transport process. MRMT conceptualizes the medium as a set of multiple continua: one mobile zone and multiple immobile zones. It simulates species transport in mobile and immobile zones simultaneously, which are related by first-order mass exchange. Numerical modeling of reactive transport in this kind of multicontinua media is complex and demanding because of the high dimensionality of the problem. In this paper, we establish the governing equations of reactive transport in multicontinuum media incorporating chemical kinetics into the governing equations. We propose a general numerical solution of reactive transport with MRMT by applying direct substitution approach (DSA) based on Newton-Raphson method. The efficiency of the proposed algorithm benefits of the block structure of the system, which allows us to eliminate immobile zones equations and leads to significant savings in CPU time. We test the validity of the developed solution by comparison with other numerical and analytical solutions.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021-12-24
2022
2022-01-01
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/2117/359183
https://dx.doi.org/10.1016/j.cageo.2021.104953
url https://hdl.handle.net/2117/359183
https://dx.doi.org/10.1016/j.cageo.2021.104953
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación http://doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020 PCI2019-103425 RECARGA GESTIONADA DE ACUIFEROS: ABORDANDO LOS RIESGOS ASOCIADOS A LA RECARGA DE AGUAS REGENERADAS
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
https://creativecommons.org/licenses/by-nc-nd/4.0/
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
Attribution-NonCommercial-NoDerivatives 4.0 International
https://creativecommons.org/licenses/by-nc-nd/4.0/
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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