Recent advances in simulating gas permeation through MOF membranes.

In the last two decades, metal organic frameworks (MOFs) have gained increasing attention in membrane-based gas separations due to their tunable structural properties. Computational methods play a critical role in providing molecular-level information about the membrane properties and identifying the most promising MOF membranes for various gas separations. In this review, we discuss the current state-of-the-art in molecular modeling methods to simulate gas permeation through MOF membranes and review the recent advancements. We finally address current opportunities and challenges of simulating gas permeation through MOF membranes to guide the development of high-performance MOF membranes in the future.