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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 ...
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 ...
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 ...
Revealing the performance of bio-MOFs for adsorption-based uremic toxin separation using molecular simulations
(Elsevier, 2022-03-01)
Recently, adsorption-based separation methods have been used to remove uremic toxins from the blood of chronic kidney patients. Among the porous adsorbents, metal organic frameworks (MOFs) are recognized as potential ...
Combining tensile test results with atomistic predictions of elastic modulus of graphene/polyamide-6,6 nanocomposites
(Elsevier, 2023-06)
In this work, we combined tensile test results with atomistic simulations to investigate the effect of filler parameters including distribution, stacking, loading and lateral graphene size on elastic moduli of graphene/PA-6,6 ...
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 ...
Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation
(Wiley, 2023-11-01)
Thermally activated atomic vibrations significantly decrease the x-ray diffraction intensities of nanocrystalline powders. Hence their quantification is critical for accurate structural characterization of small nanocrystals ...
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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