The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Published: August 08, 2019


Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel W. Siderius, Cory M. Simon


Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly impacted the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed for molecular simulations, are a platform for computational materials discovery. We pontificate how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.
Citation: Molecular Simulation
Volume: 45
Issue: 14-15
Pub Type: Journals


molecular simulation , materials discovery , metal-organic framework , adsorption
Created August 08, 2019, Updated August 23, 2019