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- W4206754148 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." @default.
- W4206754148 created "2022-01-25" @default.
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- W4206754148 date "2019-07-15" @default.
- W4206754148 modified "2023-10-18" @default.
- W4206754148 title "The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation" @default.
- W4206754148 doi "https://doi.org/10.26434/chemrxiv.7854980.v2" @default.
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