Recent Predictive Modelling Studies in Materials Chemistry, Professor Richard Catlow FRS, University College London.
Computer modelling techniques now have the capability to model in detail at the atomistic level, the structure, properties and reactivities of complex materials ranging from metals, ceramics and minerals to biomaterials, polymers and colloids. This lecture aims to present an overview of the present status of the field, concentrating on those fields where modelling techniques are becoming truly predictive. In particular, we will highlight the following topics:
- the prediction of the crystal structures of inorganic materials (including those of microporous solids) using both topological and global optimisation methods;
- prediction of the structure and properties of nanoclusters, including II/IV semiconductors;
- applications to the development of detailed models of the mechanism of crystal nucleation and growth processes;
- modelling of the elementary processes involved in heterogeneously catalysed reactions.
The lecture will consider the strengths and limitations of currently available techniques.