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Full molecular dynamics was used to simulate separately the diffusion of naked protons and H3O+\udhydrated protons across sulfonated poly(phenyl sulfone)s. Simulations were carried out for wet membranes with\udthe following characteristics: ion-exchange capacity, 1.8 mequiv/g of dry membrane; water uptake, 10-30%;\udtemperature range, 300-360 K. The diffusion coefficient of naked protons is nearly 1 order of magnitude higher\udthan that of the hydrated protons for the membranes with the lower water uptake (10%). For the membranes with\udhigher water uptake the ratio between the diffusion coefficients of the two particles reduces to about half an\udorder of magnitude. The conductivity of the naked protons increases from 21.4   10-3 to 52.5   10-3 S/cm\udwhen the water uptake increases from 10% to 30%. For hydrated protons the conductivity increases from 1.54\ud  10-3 to 7.57   10-3 S/cm. The conductivities obtained through simulations carried out at 300 K for the hydrated\udproton across membranes with water uptake 18% and 30% are roughly similar to those experimentally measured\udfor a membrane with ion exchange capacity ) 1.8 mequiv/g and water uptake ) 24.3%. Simulated conductivities\udof both naked protons and hydrated protons follow Arrhenius behavior.This work was supported by the Comunidad\udde Madrid through the grant interfaces S-0505/MAT-0227,\udFondos Europeos de Desarrollo (FEDER), and Fondo Social\udEuropeo (FSE). Financial support was also supplied by the\udDirección General de Investigación Científica y Técnica (DGICYT)\ud(grant MAT 2005-05648-C02-02)Peer reviewe

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