22 May 2016 - 29 May 2016
The visit to Bremen University enabled me to gain a better understanding of the role of Quantum Mechanics (QM) calculations and the role they can play in identifying the adsorption behaviour of gas adsorbates within Metal Organic Frameworks (MOFs). I was able to improve the description of
unsaturated hydrocarbon adsorption in MOFs containing Open Metal Sites (OMS) in simulation models. This was achieved through further coupling of detailed QM simulations with more experimentally relevant Grand Canonical Monte Carlo (GCMC) simulations. This would not have been possible without the collaboration with Dr Fischer and MAPEX.