A new approach for predicting gas separation performances of MOF membranes

• A new method was proposed to predict gas separation properties of MOF membranes.
• Permeabilities and selectivities of 8 different MOF membranes were calculated.
• Predictions of new method were found to be better than those of previous method.

Metal organic framework (MOF) membranes are widely used for gas separations. Permeability and selectivity of MOF membranes can be accurately calculated using ‘the detailed method’ which computes transport diffusivities of gases in MOFs' pores. However, this method is computationally demanding therefore not suitable to screen large numbers of MOFs. Another approach is to use ‘the approximate method’ which uses self-diffusivities of gases to predict gas permeabilities of MOF membranes. The approximate method requires fewer amounts of time compared to the detailed method but significantly underestimates gas permeabilities since mixture correlation effects are ignored in this method. In this work, we first used computationally demanding detailed method to calculate permeabilities and selectivities of 8 different MOF membranes for Xe/Kr and Xe/Ar separations. We then compared these results with the predictions of the approximate method. After observing significant underestimation of the gas permeabilities by the approximate method, we proposed a new computational method to accurately predict gas separation properties of MOF membranes. This new method requires the same computational time and resources with the approximate method but makes much more accurate predictions for gas permeabilities. The new method that we proposed in this work will be very useful for large-scale screening of MOFs to identify the most promising membrane materials prior to extensive computational calculations and experimental efforts.