Computational Modelling of Metal-Organic Frameworks
DIPC Seminars
- Speaker
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Rémi Pétuya, University of Liverpool, UK
- When
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2020/09/17
14:00 - Place
- Online seminar, Donostia International Physics Center
- Add to calendar
-
iCal
Flexible metal-organic frameworks (MOFs) are a class of crystalline porous
materials formed by coordination bonds between organic linkers and metal ions
or clusters where the framework structure changes upon external stimuli.
Their pore shape and chemistry can be adapted to suit process requirements in
separation, sensing, storage and catalysis applications. Recent work on the
design a family of flexible MOFs based on derivatized amino acid linkers will
be discussed with a focus on the challenges of this type of materials for
computational modelling. Finally, the role of databases in the acceleration of
the design, applications and analysis of MOFs will be illustrated through a
series of examples.
Host: Andrés Arnau
ZOOM: