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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, ...
Zinc(II) and cadmium(II) coordination polymers containing phenylenediacetate and 4,4′-azobis(pyridine) ligands: Syntheses, structures, dye adsorption properties and molecular dynamics simulations
(Elsevier, 2017)
Two new coordination polymers (CPs) – [Zn(µ4-ppda)(µ-abpy)0.5]n(1) and [Cd(μ3-opda)(µ-abpy)0.5(H2O)]n(2) (o/ppda = 1,2/1,4-phenylenediacetate, abpy = 4,4′-azobis(pyridine)) – have been synthesized by using Zn(II)/Cd(II) ...
Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs
(Royal Society of Chemistry, 2017-08-14)
Metal organic frameworks (MOFs) have been recently used in biomedical applications such as drug storage and drug delivery due to their large surface areas, high pore volumes, and tunable physical and chemical characteristics. ...
Biocompatible MOFs for storage and separation of O2: A molecular simulation study
(American Chemical Society, 2019-02-27)
Metal organic frameworks (MOFs) are great candidates for capturing 02 due to their highly porous structures and tunable physical and chemical properties. In this study, we assessed the performance of 1525 biocompatible ...
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 ...
Flux melting of metal–organic frameworks
(Royal Society of Chemistry, 2019-03-28)
Recent demonstrations of melting in the metal-organic framework (MOF) family have created interest in the interfacial domain between inorganic glasses and amorphous organic polymers. The chemical and physical behaviour of ...
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 ...
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