The nanoscale and biomolecular simulation group at the Institute for Nanotechnology helps interpret and design experiments in the areas of nanoscale structure formation and function. We develop and apply methods for multi-scale simulations of nanoscale materials and devices, with particular emphasis on nanoscale electronics (single molecule electronics, organic electronics) and carbon based systems with emphasis on graphene and carbon nanotubes. A key goal of our method is the development of predictive scale-bridging methods for materials design and discover. As multi-scale methods cover a several different space and/or time scales it is important to interlink different formalisms to construct an accurate model, technically implemented in workflows. In the MMM@HPC project (www.multiscale-modelling.eu) we have developed a transferable and extendable platform for multiscale materials simulations based in UNICORE workflow engine.
The viability of a multiscale simulation approach to rationally design organic semiconductors with improved electron mobility is demonstrated. Novel materials with tailored electronic properties are designed for which an improvement of the electron mobility by three orders of magnitude is predicted and experimentally confirmed.Adv. Mat, DOI: 10.1002/adma.201703505
Influence of meso and nanoscale structure