Multiscale modeling of polymer solvent mixtures

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We propose to combine the complementary expertise of two research groups (F. Schmid at the University of Bielefeld and W. Paul at the University of Mainz) for a multi-scale simulation study of the thermodynamics, structure and dynamics in polymer solutions. Dissolving a low molecular weight solvent in a polymer is a practically important way of tailoring the thermodynamic and dynamic properties of a material, as well as a frequent pathway in polymer processing. In both types of situations the desired thermodynamic or dynamic behavior is a consequence of structural properties on the nano-scale. We propose to investigate selected model situations of these types with complementary numerical approaches working on different resolutions from the atomistic to the mesoscopic scale. These studies will lead to an improved understanding of the properties of polymer composite systems on the molecular scale with applications to polymer based nano-composite materials and modern developments in microrheology. In the group of Professor Paul, coarse-grained bead-spring models for polymersolvent systems shall be derived from well-established chemically realistic models for specific materials. The thermodynamic and dynamic properties on the nanoscale shall then be studied within these models, using Molecular Dynamics and Monte Carlo simulations. The group of Professor Schmid will develop a field-theoretic simulation method for polymer-solvent systems and apply it to study the same materials on the mesoscopic scale.