Computational investigation on the effect of graphene oxide sheets as nanofillers in poly(vinyl alcohol)/graphene oxide composites

Poly(vinyl alcohol)/graphene oxide (PVA/GO) composites were studied by molecular mechanics and molecular dynamics methods to analyze the effect of GO sheet addition on PVA material. The properties of polymer/GO composites with different oxidation degrees and dispersion states of GO sheets in a PVA matrix were compared. The interfacial binding characteristics, mechanical properties, and glass transition temperature of PVA/GO composites were obtained. It was found that the oxidation degree of the GO sheet would influence the strength of interfacial binding characteristics between the polymer and GO sheet. A high oxidation degree of GO would enhance the interaction between the GO sheet and PVA matrix, thus improving the properties of PVA/GO composites. By reinforcing pure PVA with GO to give PVA/GO composites, its Youngs modulus, bulk modulus, and shear modulus, as well as the glass transition temperature of the PVA/GO composites, were obviously enhanced. For GO paper, the interaction between GO sheets inside the GO paper was stronger than the interaction between the GO paper and PVA matrix. © 2012 American Chemical Society.