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Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
(Elsevier, 2019-01)
Covalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable ...
High-throughput computational screening of the metal organic framework database for CH4/H-2 separations
(American Chemical Society, 2018-01)
Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising ...
Hydrothermal synthesis and characterization of two dimensional coordination polymers with 2,2′-dimethylglutarate and 1,2-bis(imidazol-1-ylmethyl)benzene
(Elsevier, 2019-03-24)
The hydrothermal reactions of some metal ions with 2,2'-dimethylglutaric acid (22dmgH(2)) and 1,2-bis(imidazol-1-ylmethyl)benzene (obix) newly afford four coordination polymers are called, {[Co-2 (mu-22dmg)(2)(mu-obix)(2)]center ...
Facile synthesis of 2D Zn(II) coordination polymer and its crystal structure, selective removal of methylene blue and molecular simulations
(Elsevier, 2017)
A new coordination polymer {[Zn(μ3-ppda)(H2O)(μ-bpa)Zn(μ-ppda)(μ-bpa)]·4H2O}n (1) (ppda = 1,4-phenylenediacetate, bpa = 1,2-bis(4-pyridyl)ethane) has been synthesized by microwave-assisted reaction and characterized by ...
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 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) ...
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 ...
Metal-organic framework-based materials for the abatement of air pollution and decontamination of wastewater
(Elsevier, 2022-09)
Developing new and efficient technologies for environmental remediation is becoming significant due to the increase in global concerns such as climate change, severe epidemics, and energy crises. Air pollution, primarily ...
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