Crystallisation from solutions - the role of molecular conformation

This project is being pursued in collaboration with the Cambridge Crystallographic Data Centre and the successful applicant will be part of a larger research group supervised by Dr. Cruz-Cabeza, Dr. Vetter and Prof. Davey.

Understanding the molecular processes involved in the crystallisation of molecular crystals from solution remains one of the truly unresolved 'grand challenges' of the physical sciences. As the molecular size of drug molecules has increased, so has their conformational flexibility which brings ever increasing challenges to the design and control of crystallisation processes for pharmaceutical materials. This project will explore links between conformation and crystallisation using a combination of experiment, data-mining of the Cambridge Structural Database (CSD) and molecular simulations.

The successful student will learn to mine and analyse data from the CSD, do gas-phase as well as solid state molecular simulations and will use both solid state and solution phase characterisation techniques as part of an experimental programme. The experimental approach will involve high throughput methodologies to measure crystal nucleation rates as well as crystal growth rates. The major aim of this proposal is to investigate the conditions under which conformational flexibility results in conformer formation becoming rate determining in crystallisation.