Now showing items 1-5 of 5
Database for CO2 separation performances of MOFs based on computational materials screening
(American Chemical Society, 2018-05-23)
Metal-organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a ...
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 ...
Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
Screening of hypothetical covalent organic framework (hypoCOF) database enables to go beyond the current synthesized structures to design high-performance materials for CO2 separation. In this work, we followed a structurally ...
Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
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 ...
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