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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.date.accessioned2011-10-20T09:57:42Z
dc.date.available2011-10-20T09:57:42Z
dc.date.created2011-09-09
dc.date.issued2011-09-09
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.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/2117/13597
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.language.isoeng
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.otherelectrolytes
dc.subject.otherhydrophobicity
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.typeArticle
dc.subject.lemacDiòxid de silici
dc.subject.lemacElectròlits
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1063/1.3632050
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttp://jcp.aip.org/resource/1/jcpsa6/v135/i10/p104503_s1
dc.rights.accessOpen Access
local.identifier.drac5964421
dc.description.versionPostprint (published version)
local.citation.authorVidela, P.; Sala, J.; Martí, J.; Guardia, E.; Laria, D.
local.citation.publicationNameJournal of chemical physics
local.citation.volume135
local.citation.number10
local.citation.startingPage104503-1
local.citation.endingPage104503-6


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