Duven, Hatice E.Capar, Mine IlkZakharov, Alex V.2024-08-312024-08-3120240894-32301099-1395https://doi.org/10.1002/poc.4640https://hdl.handle.net/11454/104243Molecular 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. imageen10.1002/poc.4640info:eu-repo/semantics/closedAccessAlkane And Alkohole MoleculesGraphene SubstratesMass Density ProfilesMd SimulationsSelf-Diffusion CoefficientsArticle379WOS:0012387648000012-s2.0-85195060903Q3N/A