Comparison Between the Conductivities of Protons Measured Experimentally with the Obtained by Molecular Dynamics Simulations in Sulfonated Polyphenyl Sulfones Membranes

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dc.contributor.author Pozuelo de Diego, Javier
dc.contributor.author Fernández-Carretero, Francisco J.
dc.contributor.author Riande García, Evaristo
dc.contributor.author Saiz, Enrique
dc.contributor.author Compañ, Vicente
dc.date.accessioned 2017-04-20T09:22:59Z
dc.date.available 2017-04-20T09:22:59Z
dc.date.issued 2008-04
dc.identifier.bibliographicCitation Journal of New Materials for Electrochemical Systems, 2008, 11 (2), pp.: 87-94.
dc.identifier.issn 1480-2422
dc.identifier.uri http://hdl.handle.net/10016/24501
dc.description.abstract Full Molecular Dynamics was used to simulate separately the diffusion of naked protons and H₃O⁺ hydrated protons across sulfonated polyphenyl sulfones, (sPS). The diffusion coefficient of naked protons is nearly one order of magnitude higher than that of the hydrated protons for the membranes with the lower water uptake (10%). The conductivities simulated at 300 K for the hydrated proton across membranes with water uptake 18% and 30 % are roughly similar to those both experimentally measured for the sPS4 membrane with ion exchange capacity = 1.8 eq/Kg in dry conditions and with water uptake = 24.3 %. The comparison between four sPS membranes shwon the strong dependence of conductivity with the water content into the membranes. In our study, the conductivity of sPS1 with a 3.1% water content decrease two order of magnitude respect the sPS4 with 24.3 of water content. Simulated conductivities of both naked protons and hydrated protons follow Arrhenius behavior.
dc.description.sponsorship This work was supported by the Dirección General de Investigación Científica y Técnica (DGICYT), Grant MAT-2005-05648-C02-02, and from IMPIVA of Generalitat Valenciana through project IMCITA/2006/030 is gratefully acknowledged. The authors are also grateful to the Instituto de Tecnología Eléctrica (ITE) de la Universidad Politécnica de Valencia for the financial support.
dc.format.extent 8
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher Journal of New Materials for Electrochemical Systems
dc.rights © Journal of New Materials for Electrochemical Systems, 2008.
dc.rights Atribución-NoComercial-SinDerivadas 3.0 España
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.other Proton conductivity
dc.subject.other Molecular simulation
dc.subject.other Polysulfone
dc.subject.other Diffusion coefficient
dc.title Comparison Between the Conductivities of Protons Measured Experimentally with the Obtained by Molecular Dynamics Simulations in Sulfonated Polyphenyl Sulfones Membranes
dc.type article
dc.subject.eciencia Física
dc.subject.eciencia Ingeniería Industrial
dc.subject.eciencia Materiales
dc.rights.accessRights openAccess
dc.relation.projectID Gobierno de España. MAT-2005-05648-C02-02
dc.type.version acceptedVersion
dc.identifier.publicationfirstpage 87
dc.identifier.publicationissue 2
dc.identifier.publicationlastpage 94
dc.identifier.publicationtitle Journal of New Materials for Electrochemical Systems
dc.identifier.publicationvolume 11
dc.identifier.uxxi AR/0000005811
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