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[Display omitted] • Adhesive forces of a single anisole on G-OH/Gr surface are got via AFM experiments. • Anisole exhibits two types of adhesive forces on G-OH surface. • Hydroxyl group has significant effect on the adhesive force of G-OH to anisole. • Conformational changes of anisole cause two peaks of its force-height curve to G-OH. Measuring and understanding interaction forces between hydroxylated graphene (G-OH) and aromatic compounds is significant for the applications of composites based on G-OH, such as 3D graphene derivatives preparation and wastewater treatment. In this research, the adsorption/separation mechanical behavior of anisole on graphene and G-OH surfaces was investigated by atomic force microscopy (AFM) experiments and molecular dynamics (MD) simulations. The adsorption and separation curves of anisole on graphene and G-OH surfaces were obtained by experiments, and the adhesive forces of a single anisole were achieved by the Poisson statistics method. It is found that there are two types of adhesive forces between anisole and G-OH. For graphene and anisole, two extreme values are got by the adsorption and separation processes, and the adhesive force obtained by the separation process is approximately equal to one type of adhesive force between anisole and G-OH. Furthermore, MD simulation results reveal that the maximum adhesive force of anisole on the G-OH surface depends on its position relative to the hydroxyl group, and anisole has a greater affinity near the hydroxyl group. The position and planar angle of the anisole conformations cause the difference in adhesive forces. [ABSTRACT FROM AUTHOR]