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Prof. Dr. Friederike Schmid Institut für Physik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 3920365 Fax: +49 5131 3920496 Secr: +49 6131 3920495 Mail: friederike.schmid@uni-mainz.de Further information

Project C1: Using molecular fields to bridge between particle and continuum representations of macromolecular systems In this project, we explore the potential of so-called “molecular field” theories to bridge between particle-based and continuum representations of macromolecular materials. Regarding static equilibrium properties, they canbe linked to particle models via the well-established self-consistent field theory, a sophisticated density functional theory for polymers, and extensions thereof. Our goal is to design systematic mapping procedures for dynamic properties, i.e., devising dynamic density functionals (DDFs) of comparable quality. The work in the second funding period was motivated by a finding at the end of the first funding period, where we had identified severe shortcomings of the previously available DDF models. The central quantities in these DDF models are nonlocal mobility functions describing the response of the monomer current to a spatially varying field. We have devised a bottom-up method to construct these mobility functions from […]

Project A3: Coarse-graining frequency-dependent phenomena and memory in colloidal systems The purpose of this project is to develop numerical strategies for dynamic coarse-graining in situations where the separation of time scales is incomplete and memory effects are important. This entails the reconstruction of coarse-grained dynamical equations that include memory (generalized Langevin equations, GLE), the efficient simulation of coarse-grained models with memory and the application to colloidal dispersions at equilibrium and non-equilibrium. This project is complementary to project A2, where related problems are addressed in the context of dynamic coarse-graining of molecular liquids. In the second funding period, we have extended our previous work on iterative memory reconstruction for single colloids (first funding period) to systems containing multiple colloids, where pair memory effects must be taken into account. A benchmark simulation of 125 colloids in solution showed that a speedup of at least three orders of magnitude can be obtained by […]