Revealing the Transient Concentration of CO 2  in a Mixed‐Matrix Membrane by IR Microimaging and Molecular Modeling | Zendy

Hwang Seungtaik | Zendy; Semino Rocio | Zendy; Seoane Beatriz | Zendy; Zahan Marufa | Zendy; Chmelik Christian | Zendy; Valiullin Rustem | Zendy; Bertmer Marko | Zendy; Haase Jürgen | Zendy; Kapteijn Freek | Zendy; Gascon Jorge | Zendy; Maurin Guillaume | Zendy; Kärger Jörg | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research