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Revealing the Transient Concentration of CO2 in a Mixed-Matrix Membrane by IR Microimaging and Molecular Modeling.
- Source :
- Angewandte Chemie International Edition; 4/23/2018, Vol. 57 Issue 18, p5156-5160, 5p
- Publication Year :
- 2018
-
Abstract
- Through IR microimaging the spatially and temporally resolved development of the CO<subscript>2</subscript> concentration in a ZIF‐8@6FDA‐DAM mixed matrix membrane (MMM) was visualized during transient adsorption. By recording the evolution of the CO<subscript>2</subscript> concentration, it is observed that the CO<subscript>2</subscript> molecules propagate from the ZIF‐8 filler, which acts as a transport “highway”, towards the surrounding polymer. A high‐CO<subscript>2</subscript>‐concentration layer is formed at the MOF/polymer interface, which becomes more pronounced at higher CO<subscript>2</subscript> gas pressures. A microscopic explanation of the origins of this phenomenon is suggested by means of molecular modeling. By applying a computational methodology combining quantum and force‐field based calculations, the formation of microvoids at the MOF/polymer interface is predicted. Grand canonical Monte Carlo simulations further demonstrate that CO<subscript>2</subscript> tends to preferentially reside in these microvoids, which is expected to facilitate CO<subscript>2</subscript> accumulation at the interface. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14337851
- Volume :
- 57
- Issue :
- 18
- Database :
- Complementary Index
- Journal :
- Angewandte Chemie International Edition
- Publication Type :
- Academic Journal
- Accession number :
- 129223146
- Full Text :
- https://doi.org/10.1002/anie.201713160