Computational modelling has developed, and will continue to develop, into an extremely important research method. This is due to the rapid improvement in computer power and computer programs that allows for the modelling of complex scientific and engineering systems, as well as the ability of computational techniques to study systems that are too small or hazardous for controlled experimental investigations.
The computational modelling group develops and implements computer programs to study scientific and engineering problems. These range from molecular scale studies of environmental chemistry to large (macroscopic) scale investigations of engineering materials such as polymer nanocomposites. This work complements experimental research in gaining a deeper understanding of the chemistry and physics that govern material properties and chemical processes. This molecular-to-macroscopic understanding is needed for knowledge-based (deterministic) improvement of existing materials and processes, as well as the development of novel materials with unique and desired properties.