Material Science

Although the properties of carbon are well understood at ambient conditions, this is not the case for the extreme pressures and temperatures found deep below the earths surface or in extraterrestrial bodies such as gaseous planets and carbon-rich stars. Using advanced numerical simulation we study the phase behavior and kinetics of carbon at conditions difficult to reach experimentally. The results obtained for carbon can be applied for understanding crystallization in many network-forming liquids.

The study of polymers in solution has a long history. Nevertheless, it is hard to model solvated polymers computationally, because of the wide range of length and time scales that play a role. Our group develops coarse-grained polymer models to describe dilute and semi-dilute polymer solution and networks. Mixing polymers with colloidal suspensions enriches the phase behavior dramatically. Using multiscale coarse-graining methods we study this phase behavior in detail.

In bioinspired material science, polypeptide self-assembly promises the development of new functional supra-molecular materials in the shape of tapes, nanotubes, wires and fibrils. Here, prediction of structure and kinetics is important for controlling the design of such novel biomaterials. Self-assembling molecular and protein fibers have great potential as novel biomaterials. We study the behavior of fibril formation by means of computer simulation.

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