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Prof. Dr. Jürgen Gauss Department Chemie Johannes Gutenberg-Universität Mainz Duesbergweg 10-14 D-55128 Mainz Tel: +49 6131 39 23736 Mail: gauss@uni-mainz.de Further information

Prof. Dr. Martin Hanke-Bourgeois Institut für Mathematik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 39 22528 Fax: +49 6131 39 23331 Mail: hanke@mathematik.uni-mainz.de Further information

Prof. Dr. Andreas Hildebrandt Institut für Informatik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 39 23334 Fax: +49 6131 39 23534 Mail: andreas.hildebrandt@uni-mainz.de Further information

Prof. Dr. Jens Lang Institut für Mathematik Technische Universität Darmstadt Dolivostr. 15 D-64293 Darmstadt Tel: +49 6151 16 2389 Fax: +49 6151 16 2747 Secr: +49 6151 16 4687 Mail: lang@mathematik.tu-darmstadt.de Further information

Prof. Dr. Maria Lukáčová Institut für Mathematik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 39 22831 Fax: +49 6131 39 23331 Secr: +49 6131 39 22270 Mail: lukacova@mathematik.uni-mainz.de Further information

Prof. Dr. Marialore Sulpizi Institut für Physik Universität Mainz Staudingerweg 7 D-55128 Mainz Tel: +49 6131 39 23641 Fax: +49 6131 39 25441 Mail: sulpizi@uni-mainz.de Further information

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Project C3: Spinodal decomposition of polymer-solvent systems We consider the phase separation of dynamically asymmetric mixtures, in particular polymer solutions, after a sudden quench. Crucial aspects are (i) hydrodynamic momentum transport and (ii) the lack of time-scale separation between molecular relaxation and coarsening. This gives rise to complex dynamical processes such as the transient formation of network-like structures of the slow-component-rich phase, its volume shrinking, and lack of dynamic self-similarity, which are frequently summarized under the term viscoelastic phase separation. The relevant length and time scales of the physical phenomena are too large for microscopic (all atom) simulations. Alternative mesoscopic models based on a bead-spring description of polymer chains coupled to a hydrodynamic background, i.e., the Navier-Stokes equations for the solvent, allow to capture the basic physical principles but they are still computationally demanding. Therefore, macroscopic (two-fluid) models have been proposed in the literature which involve only averaged field quantities […]

Project C4 (Completed): Coarse-graining frequency-dependent phenomena and memory in colloidal systems Electrostatic interactions can strongly influence the behavior of macromolecular systems. A particular challenge for their prediction is the accurate, albeit computationally tractable, handling of the influence of water dipoles on the potentials. To address this challenge, we develop an efficient and accurate numerical framework for nonlocal electrostatics of large molecular systems. An improved understanding of the influence of water structure on electrostatics has far-reaching applications: the results of the project can, in principle, be used wherever implicit water models are desired, but where a simple structureless continuum is insufficiently accurate. This project has ended in June 2018.

Project C5: Adaptive hybrid multiscale simulations of soft matter fluids We develop and analyse efficient, hybrid multiscale methods that bridge the continuum-particle gap by combining a discontinuous Galerkin method for the macroscopic model with molecular dynamics. In the second funding period we have focused on the description of non-Newtonian fluids, particularly polymer melts, in sim- ple and complex geometries as well as on theoretical convergence analysis of numerical schemes taking multiscale effects into account. Building on these results we will study the flow behaviour of polymer mixtures and develop methods to separate polymers with similar molecular masses based on differences in rheological properties (WP1). Applying a probabilistic concept of solutions, we will extend our convergence analysis to these non-Newtonian systems (WP3) and investigate effects of uncertainty with machine learning techniques (WP4). In the final funding period, we would also like to expand the scope of our project to a novel, […]