A Review on Computational Modeling Tools for MOF-Based Mixed Matrix Membranes

Computational modeling of membrane materials is a rapidly growing field to investigate the properties of membrane materials beyond the limits of experimental techniques and to complement the experimental membrane studies by providing insights at the atomic-level. In this study, we first reviewed the fundamental approaches employed to describe the gas permeability/selectivity trade-off of polymer membranes and then addressed the great promise of mixed matrix membranes (MMMs) to overcome this trade-off. We then reviewed the current approaches for predicting the gas permeation through MMMs and specifically focused on MMMs composed of metal organic frameworks (MOFs). Computational tools such as atomically-detailed molecular simulations that can predict the gas separation performances of MOF-based MMMs prior to experimental investigation have been reviewed and the new computational methods that can provide information about the compatibility between the MOF and the polymer of the MMM have been discussed. We finally addressed the opportunities and challenges of using computational studies to analyze the barriers that must be overcome to advance the application of MOF-based membranes.