Figure 5: Potential of mean force profiles of a water molecule diffusing in 1 and 2.
From: Three-dimensional protonic conductivity in porous organic cage solids
The potential of mean force (PMF) profiles were plotted as a function of the reaction coordinate, which is the distance between the centre of mass (COM) of the water molecule and (a) the COM of the cage or (b) the COM of a cage window; the PMF at the starting position was arbitrarily set to zero. The results were obtained using solid-state classical molecular simulations.
