Construction of ab initio free energy profile for MIL-53-type materials

In this project, we will use the full quantum mechanical description to determine the free energy profile for the breathing behavior of MIL-53(Al). To construct such a free energy profile, several methods are at hand. In a preliminary study, we compared several methods on their performance to capture the breathing behavior of MIl-53(Al) based on force field calculations. From this study , we were able to identify the two most promising methods, i.e. thermodynamic integration and umbrella sampling, both are based on regular molecular dynamics simulations. In this project, we will use those methods to accurately determine the free energy profile based on a full quantum mechanical description.