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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

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 […]