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Unlocking the effect of H2O on CO2 separation performance of promising MOFs using atomically detailed simulations
(ACS Publications, 2020-02-19)
Metal organic frameworks (MOFs) have been considered as potential adsorbents for adsorption-based CO2/CH4 and CO2/N-2 separations because of their high CO2 selectivities and high working capacities. H2O in flue gas and ...
Do new MOFs perform better for CO2 capture and H2 purification? Computational screening of the updated MOF database
(ACS Publications, 2020-09-16)
High-throughput computational screening of metal organic frameworks (MOFs) enables the discovery of new promising materials for CO2 capture and H2 purification. The number of synthesized MOFs is increasing very rapidly, ...
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 ...
Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
(Elsevier, 2021-01-15)
Air separation is one of the most challenging separations because of the very similar molecular dimensions of gas molecules. We used a high-throughput computational screening approach to identify the upper performance ...
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 ...
Recent advances in simulating gas permeation through MOF membranes
(Royal Society Publishing, 2021-08-21)
In the last two decades, metal organic frameworks (MOFs) have gained increasing attention in membrane-based gas separations due to their tunable structural properties. Computational methods play a critical role in providing ...
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