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Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
(Elsevier, 2019-01)
Covalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable ...
High-throughput computational screening of the metal organic framework database for CH4/H-2 separations
(American Chemical Society, 2018-01)
Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising ...
High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges
(Frontiers Media, 2018-02-02)
Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and ...
Computational screening of covalent organic frameworks for hydrogen storage
(Turkish Chemical Society, 2020)
Covalent Organic Frameworks (COFs) have been considered as promising materials for gas storage applications due to their highly porous structures and tunable characteristics. In this work, high-throughput molecular simulations ...
Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs
(Wiley, 2021-03-29)
Development of computation-ready metal–organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These ...
Revealing the performance of bio-MOFs for adsorption-based uremic toxin separation using molecular simulations
(Elsevier, 2022-03-01)
Recently, adsorption-based separation methods have been used to remove uremic toxins from the blood of chronic kidney patients. Among the porous adsorbents, metal organic frameworks (MOFs) are recognized as potential ...
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