Metal-Organic Frameworks (MOFs) are novel crystalline porous materials that have the potential to revolutionise gas separation processes. Due to their myriad possible combinations of organic linkers and metal nodes, it is in principle possible to design a MOF that is suited to every particular gas separation. However, many MOFs are known to degrade under the presence of water, even in small quantities. Due to the current lack of knowledge about the mechanism of water adsorption and of MOF degradation under exposure to humid streams, it is very hard to predict their performance for gas separations in the presence of water.
In this project, we will address this pressing fundamental problem by testing and developing new molecular models that are able to describe and predict water adsorption in MOFs. In particular, a multi-scale modelling approach that combines quantum mechanical accuracy for describing the water-metal interactions with the tractability of classical Monte Carlo simulations for calculating adsorption isotherms under realistic conditions will be employed. The resulting models will be applied to predict the selectivity of different materials for carbon dioxide capture by adsorption from humid streams, as relevant in most realistic scenarios for this technology.
In addition to undertaking cutting edge research, students are also registered for the Postgraduate Certificate in Researcher Development (PGCert), which is a supplementary qualification that develops a student’s skills, networks and career prospects.
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