Extended Data Fig. 10: Molecular dynamics simulations.
From: Electrically controlled water permeation through graphene oxide membranes
a, Side view of our molecular dynamics simulation set-up used to study the flow of water mixed with H3O+ and OH− ions in the graphene capillary. The model contains two boxes connected by a graphene capillary. At the beginning of the simulation, water was mixed with H3O+ and OH− ions (red and white dots). By moving the left wall (subjected to external pressure) of the box towards the capillary, the water flow is created and the right box is gradually filled. The arrow indicates the direction of the external pressure applied on the left wall of the box. b, c, Number of water molecules in the capillary (b) and number of water molecules in the right box (c) for pure water and water with ions once pressure is applied to the left box (colour-coded labels). d, Water flow rate as a function of the concentration of ions inside the capillary.
