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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Detalles Bibliográficos
Autores: Wang, Jingjing, Carrera, Jesús, Saaltink, Maarten W., Valhondo, Cristina
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/255590
Acceso en línea:http://hdl.handle.net/10261/255590
https://api.elsevier.com/content/abstract/scopus_id/85117901539
Access Level:acceso abierto
Palabra clave:Kinetic reactions
Multirate mass transfer
Non-linear systems
Reactive transport modeling
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spelling A general and efficient numerical solution of reactive transport with multirate mass transferWang, JingjingCarrera, JesúsSaaltink, Maarten W.Valhondo, CristinaKinetic reactionsMultirate mass transferNon-linear systemsReactive transport modelingThe 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 reviewedElsevier0000-0002-8388-91530000-0002-4009-5476Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/255590https://api.elsevier.com/content/abstract/scopus_id/85117901539reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésComputers and Geoscienceshttps://doi.org/10.1016/j.cageo.2021.104953Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2555902026-05-22T06:33:51Z
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
Kinetic reactions
Multirate mass transfer
Non-linear systems
Reactive transport modeling
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, Jesús
Saaltink, Maarten W.
Valhondo, Cristina
author Wang, Jingjing
author_facet Wang, Jingjing
Carrera, Jesús
Saaltink, Maarten W.
Valhondo, Cristina
author_role author
author2 Carrera, Jesús
Saaltink, Maarten W.
Valhondo, Cristina
author2_role author
author
author
dc.contributor.none.fl_str_mv 0000-0002-8388-9153
0000-0002-4009-5476
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Kinetic reactions
Multirate mass transfer
Non-linear systems
Reactive transport modeling
topic Kinetic reactions
Multirate mass transfer
Non-linear systems
Reactive transport modeling
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
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/255590
https://api.elsevier.com/content/abstract/scopus_id/85117901539
url http://hdl.handle.net/10261/255590
https://api.elsevier.com/content/abstract/scopus_id/85117901539
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Computers and Geosciences
https://doi.org/10.1016/j.cageo.2021.104953
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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