Show simple item record

dc.contributor.authorVidela, Pablo
dc.contributor.authorSala Viñas, Jonàs
dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorLaria, Daniel
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.identifier.citationVidela, P. [et al.]. Aqueous electrolytes confined within functionalized silica nanopores. "Journal of chemical physics", 09 Setembre 2011, vol. 135, núm. 10, p. 104503-1-104503-6.
dc.description.abstractMolecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a “bulk-like” reservoir. Two types of pores, with diameters intermediate between 20 Å and 37.5 Å, were investigated: The first one corresponded to hydrophobic cavities, in which the prevailing wall-solution interactions were of the Lennard-Jones type. In addition, we also examined the behavior of solutions trapped within hydrophilic cavities, in which a set of unsaturated O-sites at the wall were transformed in polar silanol Si–OH groups. In all cases, the overall concentrations of the trapped electrolytes exhibited important reductions that, in the case of the narrowest pores, attained 50% of the bulk value. Local concentrations within the pores also showed important fluctuations. In hydrophobic cavities, the close vicinity of the pore wall was coated exclusively by the solvent, whereas in hydrophilic pores, selective adsorption of Na+ ions was also observed. Mass and charge transport were also investigated. Individual diffusion coefficients did not present large codifications from what is perceived in the bulk; contrasting, the electrical conductivity exhibited important reductions. The qualitative differences are rationalized in terms of simple geometrical considerations.
dc.subjectÀrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Aplicacions informàtiques a la física i l‘enginyeria
dc.subject.lcshSilica nanopores
dc.subject.otherLennard-Jones potential
dc.subject.othermolecular dynamics method
dc.subject.othernanoporous materials
dc.subject.othersilicon compounds
dc.subject.othersodium compounds
dc.titleAqueous electrolytes confined within functionalized silica nanopores
dc.subject.lemacDiòxid de silici
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.description.peerreviewedPeer Reviewed
dc.rights.accessOpen Access
dc.description.versionPostprint (published version)
local.citation.authorVidela, P.; Sala, J.; Martí, J.; Guardia, E.; Laria, D.
local.citation.publicationNameJournal of chemical physics

Files in this item


This item appears in the following Collection(s)

Show simple item record

All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder