M. Sc. Jonas Bentrup (Kopie 1)

Project

In order to understand and optimize the mechanical properties of functional materials such as mechanochromic polymers and modern adhesives, specialized simulation methods are required that combine molecular and macroscopic scales. In this project, such a scale-transcending simulation model will be developed, which combines high-precision electronic structure methods for the Ångström range with macroscopic simulations in the centimeter range. Dynamic calculations will make it possible to bridge all relevant time scales, from atomic movements on the scale of femtoseconds to macroscopic material tests on the scale of seconds. Thus, a fundamental understanding of the underlying processes at all scales will be achieved, which will feed into the rational design of functional materials.