Dr David Willock
Telephone:+44 (0)29 208 74779
Fax:+44 (0)29 208 74030
David Willock’s research group is concerned with the use of computer simulation to understand materials with a particular focus on catalysis and related areas.
Heterogeneous catalysis depends on the adsorption and reaction of molecules at a surface. The main materials of interest are metals, oxides, microporous structures and supported metal nanoparticles with calculations aimed at understanding the properties of these systems and the reactions that are catalysed on their surfaces.
Simulation of structure and properties at the molecular level is carried out using a combination of quantum chemical and atomic forcefield methodology. The development of Monte Carlo simulation for host/guest systems has allowed us to explore templating and shape selectivity in zeolites and to generate new models of the pore structure of polymer materials. Periodic DFT has been applied to the adsorption and isomerisation of ketones on Pt surfaces and the reactions of molecules at defects on oxides.
In most cases collaboration with colleagues in spectroscopy, surface science and catalysis has been used to gain insight into the accuracy of the modelling protocols and provide a more rounded description of the “real world” system.
For more information, click on the 'Research' tab above.
CHT314 Exploring Selected Applications in Molecular Modelling