Abstract
Metal-organic frameworks (MOFs) with coordinatively unsaturated sites (CUS) offer interesting possibilities for tuning the affinity of these materials towards certain adsorbates, potentially increasing their selectivity and storage capacity. From a modelling point of view, however, they pose a significant challenge due to the inability of conventional force-fields for dealing with these specific interactions. In this paper, we review recent developments in the application of quantum-mechanical (QM) methods and classical molecular simulations to understand and predict adsorption in MOFs with CUS. We find that hybrid approaches that incorporate QM-based information into classical models are able to provide dramatically improved adsorption predictions relative to conventional force-fields, while yielding a realistic description of the adsorption mechanism in these materials.
Original language | English |
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Pages (from-to) | 537-556 |
Number of pages | 20 |
Journal | Molecular Simulation |
Volume | 40 |
Issue number | 7-9 |
Early online date | 5 Feb 2014 |
DOIs | |
Publication status | Published - 2014 |
Keywords
- Monte Carlo simulation
- density functional theory
- adsorption
- MOFs
- open metal sites
- multiscale modelling