Abstract
Prior to envisage any implication of metal–organic framework (MOF) materials in industrial applications such as gas storage/separation, it is of primary importance to examine beyond their stability under humidity, the interactions between water and MOF surfaces. Regarding the MOF type MIL-53(Cr), the situation becomes more complex due to the breathing of its structure upon water adsorption that induces a structural transition between a narrow pore (NP) and a large pore (LP) forms. The resulting shrinkage/reopening of the framework leads to crucial modifications of the hydrophobicity/hydrophilicity character of the material. A combination of molecular simulations (Grand Canonical Monte Carlo and molecular dynamics) and experimental techniques (quasi-elastic neutron scattering and gravimetry/volumetry) allows a complete elucidation of the adsorption and diffusion mechanisms in play in this structure. It also provides a microscopic explanation of the hydrophilic and mildly hydrophobic behaviors of the NP and...
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