MODELLING THE PROPERTIES OF SURFACES AND INTERFACES
WG4 members: Jonathan Bean, Samir Adbelouahed, Keith McKenna
Our research is unified under the general theme “modelling the properties of surfaces and interfaces”. In recent work we have focussed on nanometre sized and nano-structured systems, such as nanoparticles, nanopowders and thin film heterostructures, which possess unique properties (e.g. electronic, magnetic, optical and chemical) and have wide-ranging applications in fields such as electronics, catalysis, energy and medicine. There is constant demand for improved functionality of these systems and theoretical modelling plays a vital role. We address these problems, in close collaboration with experiment, by developing and employing a range of multi-scale theoretical and computational techniques to model the relevant conditions (i.e. temperature and pressure) and characteristic scales (e.g. time and length) relevant to real applications.