Fig. 5: Analysis of DRL-created graphene nanopores. | npj 2D Materials and Applications

Fig. 5: Analysis of DRL-created graphene nanopores.

From: Efficient water desalination with graphene nanopores obtained using artificial intelligence

Fig. 5

a Predicted water flux (ns−1) and ion rejection rate (%) of all graphene nanopores (7999 DRL-created + 3937 in training dataset). Zoom-in window shows the geometries of high-performance nanopores. b Histogram of water flux of nanopores with >90% ion rejection rate. c Comparison of water desalination performance (under 100 MPa pressure) of circular and DRL-created graphene nanopores. Each data point is obtained by averaging the ion rejection and water flux of 4 MD simulations. The error bars represent one standard deviation. d Distribution of water molecules (aqua blue) and ions (red) when they are inside of the nanopores (left: circular, area = 88 Å2; right: DRL-created, area = 113 Å2). e Schematic showing how ions are blocked by DRL-created pore due to the steric effect. Ions with their hydration shell (blue dashed circle) are too large to pass through the corner area (red dashed circle) in the DRL-created pore, thus rendering that area an ion-free zone.

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