Predictive control of crystallisation through correlative studies of molecular fragments

This interdisciplinary project presents an exciting opportunity for an ambitious scientist or engineer to work across the boundaries of chemistry, physics and engineering, with opportunities to develop a broad portfolio of skills. A combination of Raman spectroscopy and total X-ray scattering techniques will be used to study the crystallisation of drug molecules and molecular analogues, to determine the influence of functional groups on their crystallisation behaviour. Predictive control of industrial crystallisation requires an understanding of how drugs behave in solution, and getting experimental structural information in the solution state has not been possible until recently. With advances in computing facilities and in X-ray total scattering and Raman instrumentation, we can now realistically hope to establish the details of the intermolecular interactions between the drug and the surrounding chemical environment and the structural dynamics during crystallisation. The information gained in this project will enable improvements in process control and predictive modelling. The project will combine experimental work with researchers at Leeds and at the UK's national synchrotron radiation facility, Diamond Light Source, (http://www.diamond.ac.uk), and will involve some development of computational data analysis code and molecular modelling. The student will also have an opportunity to learn machine learning methods for the analysis of structural information together with the development of correlative analysis techniques.

You must be able to start your PhD by no later than 1 April 2023.