NanoScienceWorks

David Willock Ph.D.

Research Interests

• Periodic DFT calculations on the adsorption and reaction of molecules at catalyst surfaces.
• Structure and bonding in transition metal complexes.
• Development of new algorithms for simulation of adsorbates in porous materials.
• Distributed multipole electrostatics for structure and dynamics of binary molecular crystals.

Our work covers the development and application of computer simulation in a number of areas. Solid state simulations include the use of periodic DFT methods to study the adsorption of reactants on surfaces. For example on the surfaces of Pt we have found that simple ketones such as acetone are more stable as their enol isomers so that their hydrogenation may take place via reaction of a C=C rather C=O functionality.

We have also developed atomistic forcefield software for studying the interaction of adsorbates in porous materials such as zeolites. This has lead to the design of new templating agents for microporous materials and studies of the location of templating agents on the growing surfaces of crystallites, in collaboration with colleagues at UCL.

Distributed multipoles allow the accurate calculation of electrostatic interactions between organic molecules for which hydrogen bonding interactions can be more accurately described than with conventional forcefields. We are using this methodology to study urea inclusion compounds and related binary molecular crystals. This includes lattice energy calculations to compare stability of alternative polymorphs and dynamics calculations for transport through urea inclusion compounds.

For isolated inorganic complexes we are also applying DFT methodology to study bonding between transition metals and boron group elements. We are interested in the affect of ligand structure on π-acceptor character and the influence of this on reactivity for borylation reactions. Also in this area we are studying vanadyl salen complexes to allow structural comparison with ENDOR spectroscopy data.

Education

PhD Queen Mary and Westfield College, London (1991)

Career Highlights

PhD Queen Mary and Westfield College, London (1991).
Postdoctoral Research Fellow, University College London and The Royal Institution (1991-4).
Research Scientist, Leverhulme Cenrte for Innovative Catalysis, University of Liverpool (1994-1998, simulation support for experimental catalysis programme).
Appointed as Lecturer in Physical Chemistry, Cardiff, in 1998.

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