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Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric-isothermal ensemble

TitleIonic liquid confined in silica nanopores: molecular dynamics in the isobaric-isothermal ensemble
Publication TypeJournal Article
Year of Publication2014
AuthorsOri G, Villemot F, Viau L, Vioux A, Coasne BA
JournalMolecular Physics
Volume112
Pagination1350-1361
Date PublishedAvr-03-2014
Type of ArticleArticle
ISSN0026-8976
Keywordsamorphous silica, ionic liquids, molecular dynamics, surface
Abstract

Molecular dynamics simulations in the isobaric-isothermal ensemble are used to investigate the structure and dynamics of an ionic liquid confined at ambient temperature and pressure in hydroxylated amorphous silica nanopores. The use of the isobaric-isothermal ensemble allows estimating the effect of confinement and surface chemistry on the density of the confined ionic liquid. The structure of the confined ionic liquid is investigated using density profiles and structural order parameters while its dynamics is assessed by determining the mobility and ionic conductivity of the confined phase. Despite the important screening of the electrostatic interactions (owing to the small Debye length in ionic liquids), the local structure of the confined ionic liquid is found to be mostly driven by electrostatic interactions. We show that both the structure and dynamics of the confined ionic liquid can be described as the sum of a surface contribution arising from the ions in contact with the surface and a bulk-like contribution arising from the ions located in the pore centre; as a result, most properties of the confined ionic liquid are a simple function of the surface-to-volume ratio of the host porous material. In contrast, the ionic conductivity of the confined ionic liquid, which is a collective dynamical property, is found to be similar to the bulk. This study sheds light on the complex behaviour of hybrid materials made up of ionic liquid confined in inorganic porous materials.

DOI10.1080/00268976.2014.902138
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