Afficher la notice abrégée

dc.contributor.authorMaritsa, Loukia 
dc.contributor.authorMartel Martín, Sonia 
dc.contributor.authorBarros García, Rocío 
dc.contributor.authorBol Arreba, Alfredo 
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2021-04-06T08:32:46Z
dc.date.available2021-04-06T08:32:46Z
dc.date.issued2021-06
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10259/5678
dc.description.abstractA theoretical study considering Density Functional Theory and classical Molecular Dynamics simulations is reported on the study of the behavior of model poly-α-olefins base oils interacting with 2D MoS2 monolayers. 2D materials offer a promising route to enhance anti wear and friction reduction. Among them, MoS2 show a set of specially favorable properties. The objective of the present work is to develop a nanoscopic characterization to show the roots of the use of 2D MoS2 monolayers as additives that reduce friction and wear with respect to plain lubricants. Three different types of hydrocarbons are considered, including the most relevant features of these oils: linear, star-like and branched compounds. The reported results show a large affinity of the three compounds for the monolayer surface, leading to very efficient adsorption guided by van der Waals interactions as well as by certain charge transfer toward the hydrocarbon. The development of adsorbed layers on the surface leads to changes in the base oil properties although being concentrated in a region close to the monolayer, with lower effects at larger distances. The presence of hydrocarbons with very different geometries hinders highly ordered molecular packing beyond the layer in direct contact with the surface. Nevertheless, the rearrangements on top of the MoS2 surface will lead to large changes in the base oil behavior for lubrication purposes, enhancing tribological and anti-wear properties of MoS2 nanosheet additivated poly-α-olefins base oils.en
dc.description.sponsorshipEuropean Union (H2020-MSCA-ITN-2016-SOLUTION-GA-721642 project)es
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofJournal of Molecular Liquids. 2021, V. 332, 115881es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectMolybdenum disulfideen
dc.subject2D materialsen
dc.subjectLiquid lubricationen
dc.subjectolefin lubricantsen
dc.subjectMolecular modellingen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.subject.otherFísicaes
dc.subject.otherPhysicsen
dc.titleAdditivation of MoS2 nanosheets to synthetic poly-alpha-olefins base oils: A theoretical study of nanolubricationen
dc.typeinfo:eu-repo/semantics/article
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2021.115881
dc.identifier.doi10.1016/j.molliq.2021.115881
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/721642
dc.journal.titleJournal of Molecular Liquidses
dc.volume.number332es
dc.page.initial115881es
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersion


Fichier(s) constituant ce document

Thumbnail

Ce document figure dans la(les) collection(s) suivante(s)

Afficher la notice abrégée