Fig. 5: Molecular dynamics (MD) simulation of ion transport through Å-scale 2D vermiculite membranes.

a Snapshot of the simulation systems for 1000 mM KCl (top) and 500 mM CaCl₂ (bottom) solutions. b Effect of the gating voltage on the ion distribution and transport through the vermiculite interlayer spacing. c-d Cation current as a function of surface charge density for c 1000 mM KCl and d 500 mM CaCl₂. The error bars for the current were estimated as the standard deviation of the slope obtained from a linear regression of the flux-time data, sampled every 50 ps over a total simulation time of 200 ns. The centre of the error bar is the mean. e, f Density of intercalated ion as a function of surface charge density for e 1000 mM KCl and f 500 mM CaCl₂. The error bars for the ion density were estimated as the standard deviation of the ion density, sampled every 50 ps over a total simulation time of 200 ns. The centre of the error bar is the mean. g, h Mobility of intercalated ions as a function of surface charge density for g 1000 mM KCl and h 500 mM CaCl₂. Source data are provided as a Source Data file.