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Novel MOF‐Membrane for Molecular Sieving Predicted by IR‐Diffusion Studies and Molecular Modeling
Author(s) -
Bux Helge,
Chmelik Christian,
van Baten Jasper M.,
Krishna Rajamani,
Caro Jürgen
Publication year - 2010
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201002066
Subject(s) - permeation , membrane , selectivity , diffusion , materials science , monte carlo method , binary number , chemical engineering , thermodynamics , organic chemistry , chemistry , physics , biochemistry , statistics , mathematics , arithmetic , catalysis , engineering
The predicted permeation selectivity of a binary gas mixture for a metal‐organic framework ZIF‐8 membrane was estimated from combined Grand Canonical Monte Carlo (GCMC) simulations and infrared microscopy (IRM) data and compared with permeation measurements on a ZIF‐8 membrane. It is shown that membrane selectivity can be predicted and hence porous materials can be preselected for membrane applications thus saving time and effort in R&D.