期刊
MOLECULAR SIMULATION
卷 45, 期 14-15, 页码 1082-1121出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2019.1648809
关键词
Metal-organic frameworks; grand canonical Monte Carlo simulations; molecular simulations; nanoporous materials; high-throughput computational screening
资金
- National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2016R1D1A1B03934484]
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.
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