RESUMO
The Sc(III) MOF-type MFM-300(Sc) is demonstrated in this study to be stable under physiological conditions (PBS), biocompatible (to human skin cells), and an efficient drug carrier for the long-term controlled release (through human skin) of antioxidant ferulate. MFM-300(Sc) also preserves the antioxidant pharmacological effects of ferulate while enhancing the bio-preservation of dermal skin fibroblasts, during the delivery process. These discoveries pave the way toward the extended use of Sc(III)-based MOFs as drug delivery systems (DDSs).
RESUMO
Kinetic CO2 adsorption measurements in the water-stable and permanently microporous Metal-organic framework material, Mg-CUK-1, reveal a 1.8-fold increase in CO2 capture from 4.6 wt% to 8.5 wt% in the presence of 18% relative humidity. Thermodynamic CO2 uptake experiments corroborate this enhancement effect, while grand canonical Monte Carlo simulations also support the phenomenon of a humidity-induced increase in the CO2 sorption capacity in Mg-CUK-1. Molecular simulations were implemented to gain insight into the microscopic adsorption mechanism responsible for the observed CO2 sorption enhancement. These simulations indicate that the cause of increasing CO2 adsorption enthalpy in the presence of H2O is due to favorable intermolecular interactions between the co-adsorbates confined within the micropores of Mg-CUK-1.
RESUMO
The CO2 capture performance of InOF-1 was optimised by confining small amounts of MeOH within its micropores (MeOH@InOF-1). In comparison with fully activated InOF-1, MeOH@InOF-1 shows a 1.30 and 4.88-fold increase in CO2 capture capacity for kinetic and static isothermal CO2 adsorption experiments respectively. Density functional theory calculations coupled with forcefield based-Monte Carlo simulations revealed that such an enhancement is assigned to an increase of the degree of confinement felt by the CO2 molecules resulting from the formation of a lump at the vicinity of the µ2-OH groups since MeOH strongly interacts with these adsorption sites and is thus highly localized in this region.
RESUMO
The adsorption equilibrium of methane in PCN-14 was simulated by the Monte Carlo technique in the grand canonical ensemble. A new force field was proposed for the methane/PCN-14 system, and the temperature dependence of the molecular siting was investigated. A detailed study of the statistics of the center of mass and potential energy showed a surprising site behavior with no energy barriers between weak and strong sites, allowing open metal sites to guide methane molecules to other neighboring sites. Moreover, this study showed that a model assuming weakly adsorbing open metal clusters in PCN-14, densely populated only at low temperatures (below 150 K), can explain published experimental data. These results also explain previously observed discrepancies between neutron diffraction experiments and Monte Carlo simulations.