Molecular modeling of MOF membranes for gas separations

Abstract

Metal organic frameworks (MOFs) have received significant attention as membrane materials in the last decade. MOFs typically have high porosities, tunable pore sizes, large surface areas, reasonable thermal and mechanical stabilities. These properties make them ideal membrane materials for gas separations. Considering the very large number of available MOF structures, it is not practically possible to test membranebased gas-separation performance of MOFs using purely experimental means. Molecular modeling methods are highly useful to complement experimental studies by providing insights into the gas-separation mechanisms of MOFs. Molecular simulation studies have been recently used to screen large numbers of MOFs for gas separation applications to identify the most promising MOF membranes. In this way, experimental efforts, time, and resources can be directed to the materials with the highest separation performance. The aim of this chapter is to review the recent advances in molecular modeling of MOF membranes for gas-separations and address the current opportunities and challenges in using molecular simulations for MOF membranes.