Stability of Graphene Oxide Composite Membranes in an Aqueous Environment from a Molecular Point of View

Abstract

We used molecular dynamics to investigate the stability of graphene oxide (GO) layers supported on three polymeric materials, namely a polyvinylidene fluoride (PVDF), a pristine and a crosslinked polyamide–imide (PAI and PAI-cr). The membrane configurations consisted of a few layers of GO nanosheets stacked over the specified polymeric supports and submerged in water. We monitored the position, the tilt angle, and the radial distribution function of the individual GO nanosheets in respect to the plane of the supports. We showed that the outermost GO nanosheets were more distorted than those attached directly on the supports. The greatest distortion was observed for the GO nanosheets of the PVDF-supported system. Next, we recorded the density profiles of the water molecules across the distance from the layers to the polymer and discussed the hydrogen bonds between water hydrogens and the oxygen atoms of the GO functional groups.

Keywords

• molecular simulation
• computational chemistry
• GO
• supported GO polymeric systems
• stability