The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Authors:
  • ASArni Sturluson
    Arni Sturluson
  • MHMelanie T. Huynh
    Melanie T. Huynh
  • AKAlec Kaija
    Alec Kaija
  • CLCaleb Laird
    Caleb Laird
  • SYSunghyun Yoon
    Sunghyun Yoon
  • FHFeier Hou
    Feier Hou
  • ZFZhenxing Feng
    Zhenxing Feng
  • CWChristopher E. Wilmer
    Christopher E. Wilmer
  • YCYamil J. Colon
    Yamil J. Colon
  • YCYongchul Chung
    Yongchul Chung
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Abstract
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 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 routinize the computational discovery of MOFs for adsorption-based engineering applications.
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