Microporous materials, e.g. MOF's and polymer networks, have become popular for energy applications such as for H2 storage or CO2 sequestration. Therefore it is a challenging aim to design materials with high sorption capacity. Microporous materials synthesized in our group are a class of soluble soft porous materials [Nature Comm. 2011  , Nature 2011,   Nature Mat. 2012  ]. However, single crystal XRD-data based models exhibit disconnected voids pointing out a non-porous structure, although isotherms are measured.We are particularly interested in the porous crystal cage4 [Chem. Eur. J. 2011  ] that is showing a complex sorption behaviour. Via Molecular Dynamic simulations we trace key features of 'dynamic porosity', i.e. closing and opening of voids that enable hopping of gas molecules through the structure.  Moreover, for cage4 the simulations hint at a loading dependent �void-unlocking� mechanism. Understanding the guest responsive behaviour will enable future design strategies for soft porous materials.

Dynamic porosity as a key feature of microporous soft organic molecular crystals

244th National Meeting (2012)

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