Molecular Modeling of MOF-based Mixed Matrix Membranes

Metal organic framework (MOF)-based mixed matrix membranes (MMMs) have received significant attention in the last couple of years due to their high gas permeabilities and high gas selectivities compared to pure polymeric membranes in various gas separation applications. Computational methods that can predict the gas separation performances of MOF-based MMMs are highly valuable since experimental screening of these MMMs is not practical given the very large number of combination of MOFs and polymers. In this review, molecular modeling methods and theoretical permeation models that have been used to assess the gas separation performance of MOF-based MMMs are discussed; opportunities and challenges in modeling of MOF/polymer membranes are addressed.