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Projects B: Particle based coarse-graining and mixed resolution schemes • B1: Inverse problems in coarse-grained particle simulations • B2: Many-body effects and optimized mapping schemes for systematic coarse-graining • B3: Coarse-graining of solvent effects in force-probe molecular dynamics simulations • B4: Equilibrium and non-equilibrium processes in open systems via adaptive resolution simulations • B5: Multi-resolution methods including quantum chemistry, force fields, and hybrid particle-field schemes • B6: Topological validation of coarse-grained polymer models • B7: Machine learning for multiscale simulations • B8 (N): Hydrodynamic Simulation of Passive and Active Janus Particles

Projects – A: Dynamics • A2: Dynamically consistent coarse-grained models • A3: Coarse-graining frequency-dependent phenomena and memory in colloidal systems • A4 (E): Understanding Water Relaxation Dynamics at Interfaces • A5 (E): Heat transfer in polymer nanocomposites • A6: Dynamic heterogeneities in coarse-grained and fine-grained models of liquid crystals and ionic liquids • A7: Dynamical coarse-graining for non-equilibrium steady states with stochastic dynamics • A8: Roberto – Improved dynamics in self-consistent field molecular dynamics simulations of polymers • A9: Coarse grained nonequilibrium dynamics of active soft matter • A10 (N): Population control of multiple walker simulations via a birth/death process

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 […]

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TRR 146: Multiscale Simulation Methods for Soft Matter Systems Multiscale modeling is a central topic in theoretical condensed matter physics and materials science. One prominent class of materials, whose properties can rarely be understood on one length scale and one time scale alone, is soft matter. The properties of soft materials are determined by an intricate interplay of energy and entropy, and minute changes of molecular interactions may lead to massive changes of the system’s macroscopic properties. In our collaborative research center (CRC TRR 146), we plan to tackle some of the most pressing problems in multiscale modeling in a joint effort of physicists, chemists, applied mathematicians, and computer scientists. The TRR 146 receives funding from the german science foundation (DFG) since October 2014. We address three major challenges: (A) Dynamics In the past, multiscale coarse-graining approaches have to a large extent focused on static equilibrium properties. However, a thorough […]

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Projects Dynamics • A2: Dynamically consistent coarse-grained models • A3: Coarse-graining frequency-dependent phenomena and memory in colloidal systems • A4 (E): Understanding Water Relaxation Dynamics at Interfaces • A5 (E): Heat transfer in polymer nanocomposites • A6: Dynamic heterogeneities in coarse-grained and fine-grained models of liquid crystals and ionic liquids • A7: Dynamical coarse-graining for non-equilibrium steady states with stochastic dynamics • A8: Roberto – Improved dynamics in self-consistent field molecular dynamics simulations of polymers • A9: Coarse grained nonequilibrium dynamics of active soft matter • A10 (N): Population control of multiple walker simulations via a birth/death process Particle based coarse-graining and mixed resolution schemes • B1: Inverse problems in coarse-grained particle simulations • B2: Many-body effects and optimized mapping schemes for systematic coarse-graining • B3: Coarse-graining of solvent effects in force-probe molecular dynamics simulations • B4: Equilibrium and non-equilibrium processes in open systems via adaptive resolution simulations • B5: […]