Molecular Dynamics Simulations of Proton Conduction in Sulfonated Poly(phenyl sulfone)s

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dc.contributor.author Pozuelo de Diego, Javier
dc.contributor.author Riande García, Evaristo
dc.contributor.author Saiz, Enrique
dc.contributor.author Compañ, Vicente
dc.date.accessioned 2017-05-17T09:39:07Z
dc.date.available 2017-05-17T09:39:07Z
dc.date.issued 2006-11-16
dc.identifier.bibliographicCitation Macromolecules, 2006, 39 (25), pp.: 8862-8866.
dc.identifier.issn 0024-9297
dc.identifier.uri http://hdl.handle.net/10016/24512
dc.description.abstract Full molecular dynamics was used to simulate separately the diffusion of naked protons and H₃O⁺ hydrated protons across sulfonated poly(phenyl sulfone)s. Simulations were carried out for wet membranes with the following characteristics:  ion-exchange capacity, 1.8 mequiv/g of dry membrane; water uptake, 10−30%; temperature range, 300−360 K. The diffusion coefficient of naked protons is nearly 1 order of magnitude higher than that of the hydrated protons for the membranes with the lower water uptake (10%). For the membranes with higher water uptake the ratio between the diffusion coefficients of the two particles reduces to about half an order of magnitude. The conductivity of the naked protons increases from 21.4 × 10⁻³ to 52.5 × 10⁻³ S/cm when the water uptake increases from 10% to 30%. For hydrated protons the conductivity increases from 1.54 × 10⁻³ to 7.57 × 10⁻³ S/cm. The conductivities obtained through simulations carried out at 300 K for the hydrated proton across membranes with water uptake 18% and 30% are roughly similar to those experimentally measured for a membrane with ion exchange capacity = 1.8 mequiv/g and water uptake = 24.3%. Simulated conductivities of both naked protons and hydrated protons follow Arrhenius behavior.
dc.description.sponsorship This work was supported by the Comunidad de Madrid through the grant interfaces S-505/MAT-0227, Fondos Europeos de Desarrollo (FEDER), and Fondo Social Europeo (FSE). Financial support was also supplied by the Dirección General de Investigación Científica y Técnica (DGICYT) (grant MAT 2005-05648-C02-02).
dc.format.extent 5
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights © 2006 American Chemical Society
dc.title Molecular Dynamics Simulations of Proton Conduction in Sulfonated Poly(phenyl sulfone)s
dc.type article
dc.subject.eciencia Materiales
dc.subject.eciencia Química
dc.identifier.doi http://dx.doi.org/10.1021/ma062070h
dc.rights.accessRights openAccess
dc.relation.projectID Comunidad de Madrid. S-505/MAT-0227
dc.relation.projectID Gobierno de España. MAT 2005-05648-C02-02
dc.type.version acceptedVersion
dc.identifier.publicationfirstpage 8862
dc.identifier.publicationissue 25
dc.identifier.publicationlastpage 8866
dc.identifier.publicationtitle Macromolecules
dc.identifier.publicationvolume 39
dc.identifier.uxxi AR/0000003534
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