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We demonstrate, by means of Grand Canonical Monte Carlo simulation ondifferent members of the ZIF family, how topology, geometry, and linkerfunctionalization drastically affect the water adsorption properties of thesematerials, tweaking the ZIF materials from hydrophobic to hydrophilic. We showthat adequate functionalization of the linkers allows one to tune thehost-guest interactions, even featuring dual amphiphilic materials whose porespace features both hydrophobic and hydrophilic regions. Starting from aninitially hydrophobic material (ZIF-8), various degrees of hydrophilicity couldbe obtained, with a gradual evolution from a type V adsorption isotherm in theliquid phase to a type I isotherm in the gas phase. This behavior is similar towhat was described earlier in families of hydrophobic all-silica zeolites, withhydrophilic "defects" of various strength, such as silanol nests or thepresence of extra-framework cations.

What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption