In Silico Screening of Metal-Organic Frameworks and Zeolites for He/N Separation.

In silico screening of 10,143 metal-organic frameworks (MOFs) and 218 all-silica zeolites for adsorption-based and membrane-based He and N separation was performed. As a result of geometry-based prescreening, structures having zero accessible surface area (ASA) and pore limiting diameter (PLD) less than 3.75 Å were eliminated.

The impact of framework flexibility and defects on the water adsorption in CAU-10-H.

Aluminum-based metal-organic framework (MOF) CAU-10-H is a promising candidate for heat transformation and water harvesting applications due to its hydrothermal stability, beneficial step-wise water adsorption isotherm and low toxicity. In this study, the effects of the framework flexibility and structural defects on the mechanism of water sorption in CAU-10-H were studied by grand canonical Monte Carlo (GCMC) methods. It was shown by the simulations that the rigid ideal MOF framework is hydrophobic.