Simulations of the ferrocyanide diffusion coefficient were performed using a DREIDING forcefield, with a charge equilibration scheme . Three cells were employed: a 47 angstrom (Å) x 20 Å x 18 Å box filled only with water (density: 1 g/cm 3 ); a 47 Å x 20 Å x 18 Å box filled with water and 4 CS chains (density: 0.9 g/cm 3 ); a 50 Å x 40 Å x 40 Å filled with water and 4 CS chains (0.85 g/cm 3 ). Water filling was realized using Packmol, with the number of molecules, so that the perfect packing, with a 2 Å buffer layer, was achieved . The first cell is a model of diffusion in water, the second in the "dense" CS (ca. 1 nm pores), and the third in the "sparse" CS (ca. 2 nm pores). CS molecules were placed in a straight conformation, parallel to each other. Constant-temperature, constant-volume ensemble (NVT) dynamics were propagated for 100 ps in 300 K for each cell, with a single ferrocyanide molecule placed inside the channel. Diffusion coefficients are taken as slopes of the mean square displacement profiles, with respect to simulation time.