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Niklas Litzenberger Institut für Physik Universität Mainz Staudingerweg 9 D-55128 Mainz Tel: +49 6131 28480 Mail: litzenberger@uni-mainz.de Contact person for malcontentment

Prof. Dr. Nico van der Vegt Institut für Physikalische Chemie Technische Universität Darmstadt Alarich-Weiss-Straße 10 D-64287 Darmstadt Tel: +49 6151 16 4356 Fax: +49 6151 16 2048 Mail: vandervegt@cpc.tu-darmstadt.de Further information

Prof. Dr.-Ing. Martin Oberlack Department of Mechanical Engineering Technische Universität Darmstadt Otto-Berndt-Str. 2 D-64287 Darmstadt Tel: +49 6151 1626200 Mail: oberlack@fdy.tu-darmstadt.de Further information

Project C7: Dense active suspensions in the chaotic regime Active matter has become a quickly evolving field spanning from biology and physics to chemistry and engineering. Its defining property is the directed motion—translational, rotational, or both—of its constituents. This directed motion requires the steady input of free energy. Freed from the constraints of thermal equilibrium, active matter exhibits a wide range of novel phenomena; on the level of its single constituents up to emergent many-body collective and dynamic behavior. Extensively studied have been the aggregation of active particles into clusters, swarms, and other highly collective and dynamics states; but also spontaneous flow states where sufficiently high activity triggers the transition from a quiescent to a flowing fluid. At high densities, chaotic behavior has been reported in suspensions of bacteria and in numerical simulations. The aim of this project is to develop a comprehensive multiscale framework that bridges the properties of […]

IRTG Organization Currently, the student/postdoc speakers are • Rebecca Steiner (further information) • Fabio Frommer (further information) • Moritz Mathes (further information) • Maarten Brems (further information)

Project A2: Dynamically consistent coarse-grained models The aim of this project is to develop methods that endow chemically-specific coarse-grained (CG) simulation models with consistent dynamical properties. To this end, CG models with conservative and dissipative interactions are derived from a higher-resolution model using bottom-up coarse-graining methods that retain a highmlevel of chemical specificity. In the first two funding phases, we have developed methods for deriving Markovian and non-Markovian CG models that successfully represent the dynamics of molecular liquids, polymer solutions, and star-polymer melts on diffusive time scales. The Markovian method uses a dissipative particle dynamics (DPD) thermostat that is parameterised by means of a bottom-up approach using the microscopic dynamics. While successful in CG simulations of molecular liquids where only the friction due to the relaxation of atomic vibrations needs to be accounted for, it fails to describe the dynamics of polymer melts and the dynamics of small molecules in […]

Project B1: Inverse problems in coarse-grained particle simulations Coarse-graining (CG) methods are an indispensable tool in computational materials science, but the associated upscaling and downscaling processes have to be designed with great care to allow for a proper interpretation of the computed results. Each of these interscale transfers comes along with important inverse problems to be resolved, most of which are ill-posed, or ill-conditioned at the very least. The purpose of this project is to apply rigorous techniques from the mathematical field of inverse and ill-posed problems to attack these fundamental problems in the multiscale simulation of soft matter, and to provide a mathematically rigorous foundation of existing and/or new upscaling processes. n the first two funding phases we have developed the mathematical foundation for a rigorous analysis of iterative methods that are currently being used for the computation of effective pair potentials of sophisticated CG models. We have used […]

Scientific Coordinator of the TRR 146 Niklas Litzenberger Staudingerweg 9 D-55128 Mainz trr146@uni-mainz.de +49 6131 39 28480