A novel modeling method

We are developing an innovative atomistic modelling method which spans across multiple time and size scales, bridging the quantum-mechanical with the classical level of precision. This will allow us to deal with chemical reactions occurring in a localised system region, which both cause and depend on the evolution of mechanical or electrostatic fields extended over the whole system. The method is particularly suitable to study interface cohesion and surface adhesion phenomena. Essential to the applicability of the method is the development of reliable and transferable classical potentials to study heterogeneous interface systems, which are so far very scarcely available and will require a dedicated effort wihtin our Consortium.