Research Project: Modelling of Crystal Polymorphism and Crystal Morphology

Crystallisation is a subtle interplay of intermolecular and supramolecular interactions, kinetics and thermodynamics. Polymorphism occurs when molecules can find more than one way of interacting favourably to form different crystal structures.
Polymorphism is important for for instance the pharmaceutical industry. The crystal structure determines the way in which an active compound is taken up in the body. As over 90% of all drugs is administered in powder crystalline form, this is an important aspect of drug formulation.
Crystal morphology, i.e. the crystal shape, is an important parameter in the design of crystallisation processes. The morphology determines the crystals' drying, filtering and flow properties.

This project is a collaboration between Synthon B.V. and the IMM Department of Solid State Chemistry of the Radboud University Nijmegen. In this project polymorphism is modelled by the polymorph prediction scheme implemented in Cerius2 . Crystal morphology is modelled with the attachment energy model and with kinetic Monte Carlo simulations. We are also interested in step energies in crystal graphs and I am developing a program called STEPLIFT for this purpose.