Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow

We consider the fast irreversible bimolecular chemical reaction urn:x-wiley:wrcr:media:wrcr23748:wrcr23748-math-0001 in the Poiseuille flow through a channel, in which A displaces B. This system allows to systematically study the impact of the interaction of interface deformation and diffusion on mi...

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Detalles Bibliográficos
Autores: Pérez, Lázaro J., Hidalgo, Juan J., Dentz, Marco
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/180846
Acceso en línea:http://hdl.handle.net/10261/180846
Access Level:acceso abierto
Palabra clave:Groundwater transport
Reactive transport
Reactive random walk particle tracking
Poiseuille flow
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spelling Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flowPérez, Lázaro J.Hidalgo, Juan J.Dentz, MarcoGroundwater transportReactive transportReactive random walk particle trackingPoiseuille flowWe consider the fast irreversible bimolecular chemical reaction urn:x-wiley:wrcr:media:wrcr23748:wrcr23748-math-0001 in the Poiseuille flow through a channel, in which A displaces B. This system allows to systematically study the impact of the interaction of interface deformation and diffusion on mixing and reactive transport. At early times, the reaction is diffusion controlled. With increasing time, advection begins to dominate and we find enhanced reaction efficiency due to the deformation of the interface between the two reactants. For times larger than the characteristic diffusion time across the channel, mixing and reaction are quantified by the Taylor dispersion coefficient. Predictions based on Taylor dispersion may significantly overestimate the reaction efficiency at preasymptotic times, when the system is characterized by incomplete mixing. This type of behaviors of incomplete mixing and reaction have been observed in heterogeneous systems across different scales. Channel flow allows to study them in detail for a well‐controlled system. We propose a dispersive lamella approach based on the concept of effective dispersion which accurately predicts the full evolution of the product mass. Specifically, this approach captures the impact of interface deformation and diffusive coalescence, which marks the transition to the Taylor regime. It gives insight into the mechanism of incomplete mixing and its consequences for reactive transport in more general porous media flows.We acknowledge the support of the European Research Council (ERC) through the project MHetScale (617511) and the Spanish Ministry of Economy, Industry and Competitiveness and the Eurpoean Regional Developement Fund (ERDF) (CGL2016‐80022‐R). The numerical data used in the article can be obtained by following the steps and using the parameter values detailed in the paper. We thank Alberto Bellin, Diogo Bolster, Editor Xavier Sanchez‐Vila, Associate Editor Daniel Fernandez‐Garcia, and two anonymous reviewers for their valuable comments and recommendations.Peer reviewedAmerican Geophysical UnionEuropean Research CouncilConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201920192019info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/180846reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/FP7/617511Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1808462026-05-22T06:33:51Z
dc.title.none.fl_str_mv Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
title Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
spellingShingle Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
Pérez, Lázaro J.
Groundwater transport
Reactive transport
Reactive random walk particle tracking
Poiseuille flow
title_short Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
title_full Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
title_fullStr Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
title_full_unstemmed Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
title_sort Upscaling of mixing-limited bimolecular chemical reactions in Poiseuille flow
dc.creator.none.fl_str_mv Pérez, Lázaro J.
Hidalgo, Juan J.
Dentz, Marco
author Pérez, Lázaro J.
author_facet Pérez, Lázaro J.
Hidalgo, Juan J.
Dentz, Marco
author_role author
author2 Hidalgo, Juan J.
Dentz, Marco
author2_role author
author
dc.contributor.none.fl_str_mv European Research Council
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Groundwater transport
Reactive transport
Reactive random walk particle tracking
Poiseuille flow
topic Groundwater transport
Reactive transport
Reactive random walk particle tracking
Poiseuille flow
description We consider the fast irreversible bimolecular chemical reaction urn:x-wiley:wrcr:media:wrcr23748:wrcr23748-math-0001 in the Poiseuille flow through a channel, in which A displaces B. This system allows to systematically study the impact of the interaction of interface deformation and diffusion on mixing and reactive transport. At early times, the reaction is diffusion controlled. With increasing time, advection begins to dominate and we find enhanced reaction efficiency due to the deformation of the interface between the two reactants. For times larger than the characteristic diffusion time across the channel, mixing and reaction are quantified by the Taylor dispersion coefficient. Predictions based on Taylor dispersion may significantly overestimate the reaction efficiency at preasymptotic times, when the system is characterized by incomplete mixing. This type of behaviors of incomplete mixing and reaction have been observed in heterogeneous systems across different scales. Channel flow allows to study them in detail for a well‐controlled system. We propose a dispersive lamella approach based on the concept of effective dispersion which accurately predicts the full evolution of the product mass. Specifically, this approach captures the impact of interface deformation and diffusive coalescence, which marks the transition to the Taylor regime. It gives insight into the mechanism of incomplete mixing and its consequences for reactive transport in more general porous media flows.
publishDate 2019
dc.date.none.fl_str_mv 2019
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/180846
url http://hdl.handle.net/10261/180846
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/FP7/617511
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Geophysical Union
publisher.none.fl_str_mv American Geophysical Union
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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