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.
- Monte Carlo simulation
- density functional theory
- open metal sites
- multiscale modelling
Fischer, M., Gomes, J. R. B., & Jorge, M. (2014). Computational approaches to study adsorption in MOFs with unsaturated metal sites. Molecular Simulation, 40(7-9), 537-556. https://doi.org/10.1080/08927022.2013.829228