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Now showing items 11-17 of 17
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 ...
Cationic metal-organic frameworks synthesized from cyclotetraphosphazene linkers with flexible tentacles
(American Chemical Society, 2022-12-07)
Metal-organic frameworks (MOFs) based on group 12 metals, namely, [Zn2(O3PyCP)Cl4] (Zn-O3PyCp), [Cd(O3PyCP)(NO3)2].H2O (Cd-O3PyCp), and [Hg(O3PyCP)Cl2] (Hg-O3PyCp), were synthesized using a novel flexible molecular building ...
MOF/COF hybrids as next generation materials for energy and biomedical applications
(Royal Society of Chemistry, 2022-10-31)
The rapid increase in the number and variety of metal organic frameworks (MOFs) and covalent organic frameworks (COFs) has led to groundbreaking applications in the field of materials science and engineering. New MOF/COF ...
Exploring covalent organic frameworks for H2S+CO2 separation from natural gas using efficient computational approaches
(Elsevier, 2022-08)
Covalent organic frameworks (COFs) are emerged as strong adsorbent candidates for industrial gas separation applications due to their highly porous structures. In this work, we explored H2S+CO2 capture potentials of ...
Computational investigation of dual filler-incorporated polymer membranes for efficient CO2 and H2 separation: MOF/COF/Polymer mixed matrix membranes
(American Chemical Society, 2023-01-26)
Mixed matrix membranes (MMMs) composed of two different fillers such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) embedded into polymers provide enhanced gas separation performance. Since it ...
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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