We develop and use computational techniques to simulate coarse-grain models of soft-condensed matter. Simulations are carried out on national and international high-performance computational facilities. We use these techniques to study how molecular structure and dynamics gives rise to the complex macroscopic material properties. In particular, we are interested in studying how viscoelastic properties emerge out of the topological entangled molecular structures of polymer melts and how topology and network structure combine to give rise to elastic properties of rubbery materials. These answers can not be investigated solely by experiment, since experimental samples are often not well characterised. To study these questions, we have developed methods for generating and characterising well equilibrated highly entangled model melts. By simulating the deformation of a model material and simultaneously monitoring the material response at molecular, mesoscopic, and macroscopic scales, we produce ideal data to understand the fundamental physics of soft-matter, and in particular we can critically test the validity of the various assumptions and approximations that current state-of-the-art theories and experimental analysis methods are based on.

For more information please visit Carsten’s personal website here.