Characterization of metal organic frameworks of interest for gas adsorption/separation applications
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Results are presented that explore the dynamic structural changes occurring in two highly flexible nanocryst. metal-org. framework (MOF) compds. during the adsorption and desorption of pure gases and binary mixts. The Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4 ...
A thorough experimental and computational study has been carried out to elucidate the mechanistic reasons for the high volumetric uptake of methane in the metal-organic framework Cu-3(btc)(2) (btc(3-) = 1,3,5-benzenetricarboxylate; HKUST-1). Methane adsorp ...
Metal-organic frameworks (MOFs) are versatile nanoporous materials that have gained significant interest as low heat capacity, high selectivity sorbents for CO2 capture applications. Large-scale atomistic simulations for identifying high-performance MOFs a ...
Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...
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Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal-organic frameworks (IRMOFs) exhibit true vapor-liquid phase equilibria where the effective critical point may be reduced by tuning ...
Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The press ...
One large gap in research related to hybrid org./inorg. frameworks pertains to the inability to rationally design materials with targeted structural features and hence properties, a problem that stems from a lack of knowledge of their crystn. processes. Li ...
Contamination of the environment by anthropogenic volatile organic compounds (VOC) became of major concern during the last decades. Present in gas streams of many industrial exhausts, they are harmful and detrimental for both human health and environment e ...
Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...
