Fig. 3.

Surface adsorption of DMMP solute simulated using our BD and all-atom MD models of the same nanochannels. a–d All-atom models of four silica surfaces (A–D) used in our simulations of DMMP adsorption. Oxygen and silicon atoms are shown as red and yellow vdW spheres, respectively. e Steady-state concentration profile of DMMP across the AB nanochannel. f Surface density of DMMP adsorbed at the walls of four nanochannels versus simulations time. The BD data (solid lines) were averaged over 25 unique trajectories that began having the same coordinates of DMMP as the corresponding MD simulation (symbols).