Fig. 7.

The effect of the atomic-scale features on the transport of small solutes through experimental-scale nanochannels. a,b Atomic-resolution BD simulations of the filling (a) four 100-nm-long silica nanochannels with DMMP and subsequent removal (b) of DMMP from these channels. The four channels have different atomic-scale features of their surfaces (shown in Figure 3a–d). Note the logarithmic scale of the plots. c The rise and fall of DMMP concentration in nanochannel D. Each of the five snapshots characterizes the state of the system at a different instance of the BD simulation. The nanochannel is shown as a transparent box with adsorbed molecules in blue. The black line shows the profile of DMMP concentration through the system, from the particle source (shown in green) to the sink in red, not including solute bound to the nanochannel surface.