(465b) Deducing Information about Defects in MOFs Using Their Water Stability

Metal−organic framework (MOF) materials are nanoporous materials with potential uses in a diverse set of applications. To be commercially viable, MOFs should ideally possess water stability. Unfortunately, many MOFs are unstable in water. The vast majority of computational studies of MOFs consider these materials to be rigid and defect free, and in many cases the resulting structures are expected to be hydrophobic. Systematic experimental studies, however, have shown many MOFs are hydrophilic. We will show that insights from experiments of this kind can be used to infer when local defects are present in MOFs and use this observation in combination with detailed molecular simulations to assess the impact of local defects and flexibility in a variety of materials for which defects had not been considered previously.