Revealing the Transient Concentration of CO<sub>2</sub> in a Mixed-Matrix Membrane by IR Microimaging and Molecular Modeling

Journal article (2018)

Authors

Seungtaik Hwang University of Leipzig

Rocio Semino École Polytechnique de Lausanne, Université de Montpellier

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

F. Kapteijn

J. Gascon Sabate , King Abdullah University of Science and Technology

Adsorption Interfaces IR spectroscopy Molecular modeling Mixed-matrix membranes

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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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