NANOBASIC
Multiscale molecular modelling of functional nanostructures

These studies are based on our earlier studies in quantum chemical modelling. This text is highly preliminary.

Quantum chemical modeling of homogeneous and heterogeneous catalytic reactions

This line of activity started out with a detailed study of oxidative coupling of methane over an solid oxide catalyst, in which we were able to show how the rate-determining step could be faciliated through surface defects or the use of dopant atoms. Later, our attention switched to another process based on natural resources from the North Sea - polymerization of ethylene. At present we are examining the potentials of chromium as a catalyst for polymerizing olefins. Put simply, we would like to know which molecular surrounding would make chromium polymerize olefins the most efficiently. Most of the work has been directed towards an examination of homogeneous Cr complexes which show activity towards polymerization. At present, the scope is extended to include also the heterogeneous aspects of chromium as a polymerization catalyst.

Methods and means

Our studies are conducted by means of computer simulations, aiming at solving the electronic Schrøer equation approximately for molecular models of relevance to the problem at hand. The choice of methods is determined by the problems; the whole range from top-level ab initio correlated methods, through density functional theory and including semi-empirical methods is invoked. The calculations are carried out on computers financed by the Norwegian Research Council (Programme for Supercomputing).