Computational screening of metal organic frameworks for mixed matrix membrane applications

In this study, detailed molecular simulations were used to examine the challenge of selecting metal organic frameworks (MOFs) as filler particles in high performance mixed matrix membranes (MMMs) for separation of H2 from CH4. The predictions of theoretical permeation models for gas permeability were compared with the experimental data of IRMOF-1/Matrimid, CuBTC/PSF, CuBTC/PDMS and Cu-BPY-HFS/Matrimid MMMs. The good agreement between experiments and our theoretical predictions motivated us to estimate performances of one hundred and nineteen new MOF-based MMMs, composed of seventeen different MOFs and seven different polymers. We identified several MOF-based MMMs exhibiting very high H2 selectivity and H2 permeability relative to pure polymer membranes. Finally, we discussed the ways of selecting appropriate MOFs as filler particles for a given polymer matrix which will result in MMMs with promising properties for H2 separations.