Effect of Electrostatic Interactions on the Interfacial Energy between Thermoplastic Polymers and Graphene Oxide: A Molecular Dynamics Study

In this study, the atomistic-scale mechanisms affecting the interfacial stability of a thermoplastic polymer/graphene oxide interface are investigated using molecular dynamics simulations. Different combinations of thermoplastic polymers (polyethersulfone (PES) and polyetherimide (PEI)) and graphene oxides modified with –O–, –OH, and –COOH are prepared. PES is found to be more strongly stabilized with modified/functionalized graphene oxide in the order of – COOH, –OH, –O–, which is opposite to the stability order of PEI. Our results suggest that these orders of stability are governed by a balance between the following two factors resulting from electrostatic interactions: (1) atoms with a strong charge bias attract each other, thereby stabilizing the interface; (2) the excluded-volume effect of the functional groups on graphene oxide destabilizes the interface by preventing π-π stacking of aromatic rings.