Revealing the Transient Concentration of CO2 in a Mixed-Matrix Membrane by IR Microimaging and Molecular Modeling

Journal article (2018)

Authors

Seungtaik Hwang University of Leipzig
Rocio Semino Université de Montpellier, École Polytechnique de Lausanne
Guillaume Maurin Université de Montpellier
Jörg Kärger University of Leipzig
B. Seoane de la Cuesta , Debye Institute
Marufa Zahan University of Leipzig
Christian Chmelik University of Leipzig
Rustem Valiullin University of Leipzig
Marko Bertmer University of Leipzig
Jürgen Haase University of Leipzig
J. Gascon Sabate King Abdullah University of Science and Technology,
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Published Date

2018

Language

English

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Abstract

Through IR microimaging the spatially and temporally resolved development of the CO2 concentration in a ZIF-8 at 6FDA-DAM mixed matrix membrane (MMM) was visualized during transient adsorption. By recording the evolution of the CO2 concentration, it is observed that the CO2 molecules propagate from the ZIF-8 filler, which acts as a transport "highway", towards the surrounding polymer. A high-CO2-concentration layer is formed at the MOF/polymer interface, which becomes more pronounced at higher CO2 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 MonteCarlo simulations further demonstrate that CO2 tends to preferentially reside in these microvoids, which is expected to facilitate CO2 accumulation at the interface.

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