A Consortium for MPP Supercomputing in Materials Chemistry
Professor C R A Catlow(a),
Professor I H Hillier(b),
Dr N L Allen(c),
Dr N Hrrison, Dr M Leslie(d),
Professor G D Price, Dr S L Price, Dr J H Harding(e),
Dr S C Parker(f),
Professor D J Tildesley, Dr J D Gale(g),
Professor M J Gillan, Dr R A Jackson(h),
Dr M S Islam(i),
Dr P M Rodger(j),
Professor J H R Clarke(k),
Dr M Turpin(l),
(a) Royal Institution, (b)Umiversity of Manchester, (c)University
of Bristol, (d)Daresbury Laboratory, (e)University College London, (f)University
of Bath, (g)Imperial College, (h)University of Keele, (i)University of
Surrey, (j)University of Reading, (k)UMIST, (l)Unilever Reaseach
Overall Aim
To model and predict the structures and properties of complex materials
using HPC techniques.
Systems
- Zeolite catalysts
- Oxide surfaces
- Intercalates
- Clathrates
- Polymer electrolytes
- Surfactants
Themes
- Static lattice modelling of complex unit cells (intercalates; intergrowths)
- Free energy calculations on disordered solids (minerals)
- Long timescale molecular dynamics (MD) (zeolites, polymer electrolytes,
clathrates, oil.surfactant mixtures)
- MD studies of friction and wear
- Simulation of complex surfaces
- Electronic structure calculations on oxides and silicates (interaction
with UKCP)
Some Highlights