For low water contents, water molecules were initialized close to the BAS. For higher water content, the Sorption module in Materials Studio was used with the COMPASS27 force field to determine the optimal placement of water molecules. The water loadings considered were 0, 1, 2, 3, and 17 water molecules per unit cell. The 17 molecules represent the number of water molecules required to completely fill the accessible pore volume at a density of 1 g • cm -3 . This water content is consistent with experimental measurements performed by Holzinger et al.