  Pyrene-functional PMMAs were prepared via ATRP-controlled polymerization and
click reaction, as efficient dispersing agents for the exfoliation of
few-layered graphene sheets (GS) in easily processable low boiling point
chloroform. In parallel, detailed atomistic simulations showed fine dispersion
of the GS/polymer hybrids in good agreement with the experiment. Moreover, the
molecular dynamics simulations revealed interesting conformations (bridges,
loops, dangling ends, free chains) of GS/polymer hybrids and allowed us to
monitor their time evolution both in solution and in the polymer nanocomposite
where the solvent molecules were replaced with PMMA chains. Microscopic
information about these structures is very important for optimizing mechanical
performance. It seems that the combination of atomistic simulation with
advanced chemistry constitutes a powerful tool for the design of effective
graphene dispersing agents that could be used for the production of
graphene-based nanocomposites with tailor-made mechanical properties.
