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Revealing the Transient Concentration of CO 2 in a Mixed‐Matrix Membrane by IR Microimaging and Molecular Modeling
Author(s) -
Hwang Seungtaik,
Semino Rocio,
Seoane Beatriz,
Zahan Marufa,
Chmelik Christian,
Valiullin Rustem,
Bertmer Marko,
Haase Jürgen,
Kapteijn Freek,
Gascon Jorge,
Maurin Guillaume,
Kärger Jörg
Publication year - 2018
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201713160
Subject(s) - polymer , membrane , adsorption , matrix (chemical analysis) , molecule , monte carlo method , molecular dynamics , chemical physics , transient (computer programming) , materials science , layer (electronics) , chemical engineering , chemistry , nanotechnology , composite material , computational chemistry , organic chemistry , biochemistry , statistics , mathematics , computer science , engineering , operating system
Through IR microimaging the spatially and temporally resolved development of the CO 2 concentration in a ZIF‐8@6FDA‐DAM mixed matrix membrane (MMM) was visualized during transient adsorption. By recording the evolution of the CO 2 concentration, it is observed that the CO 2 molecules propagate from the ZIF‐8 filler, which acts as a transport “highway”, towards the surrounding polymer. A high‐CO 2 ‐concentration layer is formed at the MOF/polymer interface, which becomes more pronounced at higher CO 2 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 2 tends to preferentially reside in these microvoids, which is expected to facilitate CO 2 accumulation at the interface.