MD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol molecules

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dc.authoridZakharov, Alex/0000-0002-8216-9947
dc.contributor.authorDuven, Hatice E.
dc.contributor.authorCapar, Mine Ilk
dc.contributor.authorZakharov, Alex V.
dc.date.accessioned2024-08-31T07:46:55Z
dc.date.available2024-08-31T07:46:55Z
dc.date.issued2024
dc.departmentEge Üniversitesien_US
dc.description.abstractMolecular dynamics simulations were carried out to study the structural and diffusion properties of a cyanobiphenyl monolayer composed of pentyl cyano biphenyl (5CB) and pentyloxy cyano biphenyl (5OCB) molecules on a graphene surface coated with alkane and alcohol molecules. To investigate the diffusion properties of 5CB and 5OCB molecules on the graphene surface, the molecules of pentane (C5$$ {\mathrm{C}}_5 $$) and dodecane (C12$$ {\mathrm{C}}_{12} $$) from alkanes and dodecanol (C12OH$$ {\mathrm{C}}_{12}\mathrm{OH} $$) from alcohols with a polar hydroxyl (-OH$$ -\mathrm{OH} $$) terminal functional group were chosen as orienting surfactant molecules. It was found that the diffusion ability of cyanobiphenyl molecules in a graphene substrate coated with alkane and alcohol molecules depends on the chain length of these molecules and on the presence of polar hydroxyl -OH terminal groups. With an increase in the length of alkane molecules from C5$$ {\mathrm{C}}_5 $$ to C12$$ {\mathrm{C}}_{12} $$, the value of the diffusion coefficient Dz5CB$$ {D}_z\left(5 CB\right) $$ (or Dz5OCB$$ {D}_z\left(5 OCB\right) $$), it decreases slightly, while the presence of the polar hydroxyl -OH$$ -\mathrm{OH} $$ terminal group leads to a significant decrease in this diffusion coefficient of cyanobiphenyl molecules. 5CB (A) and 5OCB (B) molecules. imageen_US
dc.description.sponsorshipMinistry of Science and Higher Education of the Russian Federation [075-15-2022-311]; Ministry of Science and Higher Education of the Russian Federation as part of the World-Class Research Center Program: Advanced Digital Technologiesen_US
dc.description.sponsorshipA. V. Z. acknowledges financial support of the Ministry of Science and Higher Education of the Russian Federation as part of the World-Class Research Center Program: Advanced Digital Technologies (Contract No. 075-15-2022-311 dated April 20, 2022).en_US
dc.identifier.doi10.1002/poc.4640
dc.identifier.issn0894-3230
dc.identifier.issn1099-1395
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-85195060903en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1002/poc.4640
dc.identifier.urihttps://hdl.handle.net/11454/104243
dc.identifier.volume37en_US
dc.identifier.wosWOS:001238764800001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWileyen_US
dc.relation.ispartofJournal of Physical Organic Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz20240831_Uen_US
dc.subjectAlkane And Alkohole Moleculesen_US
dc.subjectGraphene Substratesen_US
dc.subjectMass Density Profilesen_US
dc.subjectMd Simulationsen_US
dc.subjectSelf-Diffusion Coefficientsen_US
dc.titleMD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol moleculesen_US
dc.typeArticleen_US

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