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dc.contributor.authorBertran Cànovas, Òscar
dc.contributor.authorCurcó, David
dc.contributor.authorTorras Costa, Juan
dc.contributor.authorFerreira, Carlos A.
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física Aplicada
dc.date.accessioned2011-01-10T12:30:20Z
dc.date.available2011-01-10T12:30:20Z
dc.date.created2010-12-06
dc.date.issued2010-12-06
dc.identifier.citationBertran, O. [et al.]. Field-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes. "Macromolecules", 06 Desembre 2010, vol. 43, núm. 24, p. 10521-10527.
dc.identifier.issn0024-9297
dc.identifier.urihttp://hdl.handle.net/2117/10937
dc.description.abstractAtomistic simulations have been carried to investigate electric field induced transport of hydronium ions in a sulfonated poly(styrene-co-divinylbenzene) membrane. In order to provide a good description of this cross-linked material, a methodology has been explicitly designed to construct a reliable model of the hydrated membrane. This model has been used to carry out molecular dynamics simulations in presence of electric fields, which varied from 0.001 to 3.0 V3 nm-1. Results show that the electric field affects the structure of the membrane producing both a redistribution of the unoccupied volume, which modifies the heterogeneity of the resin, and a rearrangement of the negatively charged sulfonate groups, which undergo a systematic alignment along the electric field direction. As was expected, the mobility of hydronium ions is enhanced with the strength of the electric field. Moreover, the electric field induces a significant rearrangement of the sulfonate groups, which is evidenced by the alignment of theC-S bonds along the direction of the field. The membrane has been found to behave as a spring, in which the force exerted by the electric field acts in opposite sense to the force exerted by the internal structure of the cross-linked material.
dc.format.extent7 p.
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.subjectÀrees temàtiques de la UPC::Física::Física molecular
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMolecular dynamics
dc.subject.lcshElectric fields
dc.titleField-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes
dc.typeArticle
dc.subject.lemacCamps elèctrics
dc.subject.lemacMembranes (Tecnologia)
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1021/ma102500w
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/ma102500w
dc.rights.accessOpen Access
local.identifier.drac4466235
dc.description.versionPostprint (published version)
local.citation.authorBertran, O.; Curcó, D.; Torras, J.; Ferreira, C.; Alemán, C.
local.citation.publicationNameMacromolecules
local.citation.volume43
local.citation.number24
local.citation.startingPage10521
local.citation.endingPage10527


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