The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation*. Issue 14 (13th October 2019)

• Record Type: Journal Article
• Authors: Sturluson, Arni; Huynh, Melanie T.; Kaija, Alec R.; Laird, Caleb; Yoon, Sunghyun; Hou, Feier; Feng, Zhenxing; Wilmer, Christopher E.; Colón, Yamil J.; Chung, Yongchul G.; Siderius, Daniel W.; Simon, Cory M.
• Is Part Of: Molecular simulation. Volume 45:Issue 14/15(2019)
• Page Start: 1082
• Page End: 1121
• Publication Date: 2019-10-13
• Subjects: Metal-organic frameworks -- grand canonical Monte Carlo simulations -- molecular simulations -- nanoporous materials -- high-throughput computational screening; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2019.1648809
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: Metal-organic frameworks (MOFs) are highly tuneable, 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 informed 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 to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinise the computational discovery of MOFs for adsorption-based engineering applications.