LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems

A new approach to numerically solve a reaction-diffusion system is given, specifically developed for complex systems including many reacting/diffusing species with broad ranges of rate constants and diffusion coefficients, as well as complicated geometry of reacting interfaces. The approach combines...

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Detalles Bibliográficos
Autores: Alemani, Davide, Chopard, Bastien, Galceran i Nogués, Josep, Buffle, Jacques
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2005
País:España
Institución:Universitat de Lleida (UdL)
Repositorio:Repositori Obert UdL
OAI Identifier:oai:repositori.udl.cat:10459.1/48941
Acceso en línea:https://doi.org/10.1039/B505890B
http://hdl.handle.net/10459.1/48941
Access Level:acceso abierto
Palabra clave:Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
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spelling LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systemsAlemani, DavideChopard, BastienGalceran i Nogués, JosepBuffle, JacquesMecanismes de reacció (Química)Reaction mechanisms (Chemistry)A new approach to numerically solve a reaction-diffusion system is given, specifically developed for complex systems including many reacting/diffusing species with broad ranges of rate constants and diffusion coefficients, as well as complicated geometry of reacting interfaces. The approach combines a Lattice Boltzmann (LB) method with a splitting time technique. In the present work, the proposed approach is tested by focusing on the typical reaction process between a metal ion M and a ligand L, to form a complex ML with M being consumed at an electrode. The aim of the paper is to systematically study the convergence conditions of the associated numerical scheme. We find that the combination of LB with the time splitting method allows us to solve the problem for any value of association and dissociation rate constant of the reaction process. Also, the method can be extended to a mixture of ligands. We stress two main points: (1) the LB approach is particularly convenient for the flux computation of M and (2) the splitting time procedure is very well suited for reaction processes involving association<br>dissociation rate constants varying on many orders of magnitude.The Royal society of Chemistry2005info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://doi.org/10.1039/B505890Bhttp://hdl.handle.net/10459.1/48941reponame:Repositori Obert UdL instname:Universitat de Lleida (UdL)InglésVersió postprint del document publicat a: https://doi.org/10.1039/B505890BPhysical Chemistry Chemical Physics, 2005, vol. 7, num. 18, p. 3331-3341(c) The Royal society of Chemistry, 2005info:eu-repo/semantics/openAccessoai:repositori.udl.cat:10459.1/489412026-06-24T12:42:17Z
dc.title.none.fl_str_mv LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
title LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
spellingShingle LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
Alemani, Davide
Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
title_short LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
title_full LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
title_fullStr LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
title_full_unstemmed LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
title_sort LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
dc.creator.none.fl_str_mv Alemani, Davide
Chopard, Bastien
Galceran i Nogués, Josep
Buffle, Jacques
author Alemani, Davide
author_facet Alemani, Davide
Chopard, Bastien
Galceran i Nogués, Josep
Buffle, Jacques
author_role author
author2 Chopard, Bastien
Galceran i Nogués, Josep
Buffle, Jacques
author2_role author
author
author
dc.subject.none.fl_str_mv Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
topic Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
description A new approach to numerically solve a reaction-diffusion system is given, specifically developed for complex systems including many reacting/diffusing species with broad ranges of rate constants and diffusion coefficients, as well as complicated geometry of reacting interfaces. The approach combines a Lattice Boltzmann (LB) method with a splitting time technique. In the present work, the proposed approach is tested by focusing on the typical reaction process between a metal ion M and a ligand L, to form a complex ML with M being consumed at an electrode. The aim of the paper is to systematically study the convergence conditions of the associated numerical scheme. We find that the combination of LB with the time splitting method allows us to solve the problem for any value of association and dissociation rate constant of the reaction process. Also, the method can be extended to a mixture of ligands. We stress two main points: (1) the LB approach is particularly convenient for the flux computation of M and (2) the splitting time procedure is very well suited for reaction processes involving association<br>dissociation rate constants varying on many orders of magnitude.
publishDate 2005
dc.date.none.fl_str_mv 2005
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1039/B505890B
http://hdl.handle.net/10459.1/48941
url https://doi.org/10.1039/B505890B
http://hdl.handle.net/10459.1/48941
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1039/B505890B
Physical Chemistry Chemical Physics, 2005, vol. 7, num. 18, p. 3331-3341
dc.rights.none.fl_str_mv (c) The Royal society of Chemistry, 2005
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The Royal society of Chemistry, 2005
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv The Royal society of Chemistry
publisher.none.fl_str_mv The Royal society of Chemistry
dc.source.none.fl_str_mv reponame:Repositori Obert UdL
instname:Universitat de Lleida (UdL)
instname_str Universitat de Lleida (UdL)
reponame_str Repositori Obert UdL
collection Repositori Obert UdL
repository.name.fl_str_mv
repository.mail.fl_str_mv
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