Fig. 5.

Surface density of adsorbed DMMP versus its initial concentration in nanochannel A predicted using different simulation methods. Including the solute-solute interaction (Figure 2b) is essential for proper description of the adsorption isotherm using the BD model at high concentrations. Each BD data point represents the average of 25 independent trajectories; the error bars for the BD data are smaller than the symbols. The 1-D Smoluchowski model was based on the atomically precise 3D-PMF. Detailed description of the Smoluchowski model is provided in the ESI^†.