Molecular dynamics study of 5CB at the air-water interface: From gas to beyond the monolayer collapse

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dc.contributor.authorGurbulak, Oguz
dc.contributor.authorCebe, Emine
dc.date.accessioned2019-10-27T10:06:30Z
dc.date.available2019-10-27T10:06:30Z
dc.date.issued2018
dc.departmentEge Üniversitesien_US
dc.description.abstractWe extend our earlier fully atomistic molecular dynamics (MD) study [Gurbulak, 0., and Cebe, E. (2017)] to the analysis of the interfacial behaviour of 4-n-pentyl-4'-cyanobiphenyl (5CB) at the air/water interface with surface coverages ranging from 0.07 to 5.01 molecules/nm(2). The density profiles of interfacial species and simulated tilt angles lead to the alignment variation of molecules from planar to tilted with increasing surface density of 5CB that is in good accord with experiments. Order parameters of various ranks and C-H bond order parameters relevant for deuterium nuclear magnetic resonance spectra were computed. The orientational order of mesogen molecules is considerably enhanced with respect to that for pure nematic 5CB, and increases also with surface density. The calculated interfacial thickness, monolayer width, and radial distribution functions were compared with previously reported results. (C) 2018 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molliq.2018.02.072
dc.identifier.endpage619en_US
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.issn0167-7322en_US
dc.identifier.issn1873-3166en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage611en_US
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2018.02.072
dc.identifier.urihttps://hdl.handle.net/11454/30461
dc.identifier.volume256en_US
dc.identifier.wosWOS:000430644500065en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal of Molecular Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject5CBen_US
dc.subjectLiquid crystalen_US
dc.subjectTilt angleen_US
dc.subjectOrder parametersen_US
dc.subjectMolecular dynamicsen_US
dc.titleMolecular dynamics study of 5CB at the air-water interface: From gas to beyond the monolayer collapseen_US
dc.typeArticleen_US

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