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Field-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes
dc.contributor.author | Bertran Cànovas, Òscar |
dc.contributor.author | Curcó, David |
dc.contributor.author | Torras Costa, Juan |
dc.contributor.author | Ferreira, Carlos A. |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física Aplicada |
dc.date.accessioned | 2011-01-10T12:30:20Z |
dc.date.available | 2011-01-10T12:30:20Z |
dc.date.created | 2010-12-06 |
dc.date.issued | 2010-12-06 |
dc.identifier.citation | Bertran, 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.issn | 0024-9297 |
dc.identifier.uri | http://hdl.handle.net/2117/10937 |
dc.description.abstract | Atomistic 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.extent | 7 p. |
dc.language.iso | eng |
dc.publisher | American Chemical Society (ACS) |
dc.subject | Àrees temàtiques de la UPC::Física::Física molecular |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject.lcsh | Molecular dynamics |
dc.subject.lcsh | Electric fields |
dc.title | Field-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes |
dc.type | Article |
dc.subject.lemac | Camps elèctrics |
dc.subject.lemac | Membranes (Tecnologia) |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1021/ma102500w |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/ma102500w |
dc.rights.access | Open Access |
local.identifier.drac | 4466235 |
dc.description.version | Postprint (published version) |
local.citation.author | Bertran, O.; Curcó, D.; Torras, J.; Ferreira, C.; Alemán, C. |
local.citation.publicationName | Macromolecules |
local.citation.volume | 43 |
local.citation.number | 24 |
local.citation.startingPage | 10521 |
local.citation.endingPage | 10527 |
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