PEOPLE

Research Summary:

See Professor Michaelides' group's latest Research Highlights here:

Novel ice structure on Cu surface

Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics

The Ice Surface is Superchilled: First principles simulations predict that the ice surface is proton ordered before the onset of pre-melting.

To wet or not to wet? Dispersion forces tip the balance for water-ice on metals







Our research aims at understanding important phenomena in surface- materials- and nano-science. Using concepts from quantum mechanics and statistical mechanics, we apply and develop methods and computer simulations to study processes of relevance to catalysis - such as the properties of metal surfaces and chemical reactions at surfaces - and processes of environmental relevance - such as the nucleation of ice or the dissolution of salts. Water and ice are major focuses of our work.



Computer Simulations...

Keywords:

Graphene, Ice, Water, Adsorption, Crystal Growth, Interfaces, Surface Adsorption, Surfaces, Free Energy, Coupled Cluster, Linear-Scaling DFT, Moller-Plesset, Free Energy

Group: