Molecular dynamics investigation of the influence of the shape of the cation on the structure and lubrication properties of ionic liquids

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dc.citation.issue8
dc.citation.rankM21
dc.citation.spage4375
dc.citation.volume21
dc.contributor.authorDašić, Miljan
dc.contributor.authorStanković, Igor
dc.contributor.authorGkagkas, Konstantinos
dc.date.accessioned2024-06-26T11:23:43Z
dc.date.available2024-06-26T11:23:43Z
dc.date.issued2019-01-23
dc.description.abstractWe present a theoretical study of the influence of the molecular geometry of the cation on the response of ionic liquids (ILs) to confinement and mechanical strain. The so-called tailed model includes a large spherical anion and asymmetric cation consisting of a charged head and a neutral tail. Despite its simplicity, this model recovers a wide range of structures seen in ILs: a simple cubic lattice for small tails, a liquid-like state for symmetric cation-tail dimers, and a molecular layer structure for dimers with large tails. A common feature of all investigated model ILs is the formation of a fixed (stable) layer of cations along solid plates. We observe a single anionic layer for small gap widths, a double anionic layer for intermediate ones, and tail-to-tail layer formation for wide gaps. The normal force evolution with gap size can be related to the layer formed inside the gap. The low hysteretic losses during the linear cyclic motion suggest the presence of strong slip inside the gap. In our model the specific friction is low and the friction force decreases with tail size.
dc.identifier.doi10.1039/c8cp07364c
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.scopus2-s2.0-85061866043
dc.identifier.urihttps://pub.ipb.ac.rs/handle/123456789/150
dc.identifier.wos000461722500024
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.ispartofabbrPhys. Chem. Chem. Phys.
dc.rightsrestrictedAccess
dc.titleMolecular dynamics investigation of the influence of the shape of the cation on the structure and lubrication properties of ionic liquids
dc.typeArticle
dc.type.versionpublishedVersion
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