Computational Study of MOF-Polymer Compatibility in Mixed Matrix Membranes

Gas separations via selective transport in polymer membranes are dominating the membrane technologies due to their ease of processing and inexpensive production. However, these polymer membranes fall short of selectivity and permeability. Due to their exceptional structural features, metal organic frameworks (MOFs) have emerged as promising fillers to enhance the performance of a polymer membrane. In these MOF-polymer mixed matrix membranes (MMMs), the polymer-MOF interface is known to play an important role in determining the gas separation mechanism. However, understanding the structure of this MOF-polymer interface and the factors that govern their compatibility using existing experimental characterization methods is very challenging. In this research, we have performed all-atom molecular dynamics (MD) simulation of a model polymer-MOF MMMs with IRMOF-1 and 5 different polymers. Simulation trajectories were analyzed to understand the effect different functional groups and rigidity of polymers on the structure of the MOF-polymer interface. Results of this study can be useful for creating MMMs with IRMOF for separation applications.