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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 ...
Computational investigations of Bio-MOF membranes for uremic toxin separation
(Elsevier, 2022-01-15)
Developing new and efficient methods as an alternative to hemodialysis is important due to the challenges associated with poor efficiency of membranes and long dialysis sessions. Recently, metal organic frameworks (MOFs) ...
Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
(Elsevier, 2022-01-01)
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
(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 ...
Computational screening of MOFs for CO2 capture
(Springer, 2021-03-30)
The capture of CO2 (carbon dioxide) is an urgent environmental issue due to global warming. Adsorption-based CO2 capture using a new family of porous materials, metal-organic frameworks (MOFs), has been considered as a ...
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 ...
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