Kim Kirschenberger
My research focus is currently the atomistic modelling for Zeolitic-Imidazolate Frameworks (ZIFs) via classical force fields. These ZIFs are a subset of Metal-Organic Frameworks (MOFs), some of which can undergo reversible amorphisation. In their amorphous phase they partially still exhibit their crystalline-phase properties like (high) porosity, which makes them easier to process than other MOFs. To tackle the challenges these materials pose computationally, I am working on improving and expanding our software packages to parameterize classical force fields as well as developing novel potential terms in our MOF-FF ecosystem. I then utilize the resulting force fields to perform molecular dynamics simulations to calculate properties for ZIFs. I am particularly interested in accurately modelling ZIF melting and ZIF glasses.