Over the last decade, metal-organic frameworks (MOFs) also known as coordination polymers have emerged as an important class of new materials which has attracted great interest. These materials are synthesised in a self-assembly process in which metal vertices are connected by organic linkers. Potential applications of MOFs include molecular magnetism, materials for adsorption applications (gas separation and gas storage, in particular hydrogen storage) and heterogeneous catalysis. Because of the predictability of the synthetic routes to MOFs and the nearly infinite number of variations possible, molecular modelling is an attractive tool for further studying the properties of these materials and screening new structures before they are synthesised. This will ultimately lead to developing a design strategy for MOFs with properties tailored towards specific applications by choosing the appropriate building blocks. So far, molecular modelling has been applied for example to the following areas:
Structure predictions from individual building blocks
Nucleation and growth of MOF crystals
Ab initio predictions of vibrational frequencies, electronic and magnetical properties
Investigating the stability of MOFs upon water uptake
Hydrogen storage and how the interaction between hydrogen molecules and the framework can be optimised
Prediction of adsorption equilibria and selectivities
The purpose of this workshop is to bring together the fledgling MOF modelling community for the first time and provide a forum for the discussion of the current state of the art of this rapidly evolving, highly interdisciplinary field. It will provide a platform for stock-taking of achievements so far, identifying and debating open questions, and pointing out new directions of research and collaboration. Through invited talks by experts outside the simulation community, we intend to raise awareness for the challenges faced in the real world (e.g. synthesis or industrial applications) and identify the challenges that can be addressed by computer simulations. At the same time, we would like to explore what the MOF simulation community can learn from communities in related areas such as crystal engineering, molecular crystals, and zeolite science.
References
France
Caroline Mellot-Draznieks
(CNRS/Royal Institution of Great Britain )
- Organiser
United Kingdom
Robert G. Bell
(University College London)
- Organiser
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