Molecular dynamics simulation of adsorption of pyrene-polyethylene glycol onto graphene

- The interaction between pyrene-polyethylene glycol (Py-PEG) and graphene has been studied by molecular simulations.
- Py-PEG can be spontaneously adsorbed onto the graphene surfaces with a flat self-assembly morphology.
- The interaction between pyrene group and the graphene surface is the main driving force for the adsorption process.