Fig. 3. Snapshots taken from molecular dynamics simulations.
These snapshots are taken from trajectories of semiordered graphene oxide models in liquid water. a Opening of an epoxide function, leading to a zwitterionic form of the graphene oxide, but creating no net charge of the GO sheet. b Deprotonation of a surface hydroxyl group, leading to a surface alcoholate (blue shaded circles) and an excess proton (orange) in the liquid water. The labile hydrogen atom is highlighted in green. Schematics are presented on the right side, for clarity.