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dc.contributor.author
Elola, Maria Dolores
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dc.contributor.author
Rodriguez, Javier
dc.date.available
2020-07-08T20:25:57Z
dc.date.issued
2019-02
dc.identifier.citation
Elola, Maria Dolores; Rodriguez, Javier; Ionic Mobility within Functionalized Silica Nanopores; American Chemical Society; Journal of Physical Chemistry C; 123; 6; 2-2019; 3622-3633
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/109128
dc.description.abstract
Molecular dynamics simulations were performed to investigate the structural and dynamical features of an aprotic ionic liquid confined within two types of cylindrical silica pores (hydrophilic and hydrophobic ones) as a function of the pore filling fraction. Analysis of the local density distributions revealed the existence of a dense adsorbed layer in both pores, leading to interfacial ionic liquid densities that resulted between 2 and 3 times larger than bulk. Beyond the characteristics of the surface, it is observed that the nearest-to-the-wall-adsorbed ionic liquid cations accommodate their rings and alkyl chains parallel to the pore wall. Nevertheless, the orientation of the alkyl chain of the more distant cations in the adsorbed layer depends on the functionalization of pore walls, pointing toward the center of the pore for the case of hydrophilic surfaces or toward the pore surface when the wall is covered by hydrophobic moieties. Transport properties were also investigated. The axial translational diffusive dynamics exhibits an overall slowdown upon confinement, being more pronounced in the hydrophilic cavities at low loadings, in agreement with recent experimental results. The ionic conductivity measured in the hydrophilic pores resulted ∼50% lower than in the bulk phase. In contrast, within the hydrophobic pores, the conductivity resulted 30% larger than in hydrophilic cavities and showed weak dependence on loading. The contributions to the collective conductivity, arising from single and distinct components, were analyzed and discussed in terms of microscopic correlations and local densities.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
MOLECULAR DYNAMICS
dc.subject
IONIC LIQUIDS
dc.subject
CONFINEMENT
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Ionic Mobility within Functionalized Silica Nanopores
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-07-08T18:54:44Z
dc.journal.volume
123
dc.journal.number
6
dc.journal.pagination
3622-3633
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Rodriguez, Javier. Universidad Nacional de San Martín; Argentina. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina
dc.journal.title
Journal of Physical Chemistry C
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.8b11444
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11444
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