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dc.contributor.authorAlemani, Davide
dc.contributor.authorChopard, Bastien
dc.contributor.authorGalceran i Nogués, Josep
dc.contributor.authorBuffle, Jacques
dc.date.accessioned2015-11-10T10:52:17Z
dc.date.available2015-11-10T10:52:17Z
dc.date.issued2005
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/10459.1/48941
dc.description.abstractA 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.
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherThe Royal society of Chemistry
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1039/B505890B
dc.relation.ispartofPhysical Chemistry Chemical Physics, 2005, vol. 7, num. 18, p. 3331-3341
dc.rights(c) The Royal society of Chemistry, 2005
dc.subject.classificationMecanismes de reacció (Química)
dc.subject.otherReaction mechanisms (Chemistry)
dc.titleLBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
dc.typeinfo:eu-repo/semantics/article
dc.date.updated2015-11-10T10:52:17Z
dc.identifier.idgrec008327
dc.type.versioninfo:eu-repo/semantics/acceptedVersion
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.identifier.doihttps://doi.org/10.1039/B505890B


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