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Projects – C: Bridging the particle-continuum gap • C1: Using molecular fields to bridge between particle and continuum representations of macromolecular systems • C3: Spinodal decomposition of polymer-solvent systems • C4 (E): Nonlocal electrostatics of biomolecular systems • C5: Adaptive hybrid multiscale simulations of soft matter fluids • C6 (E): Linking hydrodynamics and microscopic models of wet active matter with anisotropic particles • C7: Dense active suspensions in the chaotic regime • C8: Numerical approximation of high-dimensional Fokker-Planck equations

Admission and Qualification Admission Students funded directly by the TRR146 are automatically admitted to the IRTG. External students can apply for admission by presenting a CV and a one-page project plan to the TRR146 Office where they explain how their project fits TRR146 topics. The application will be evaluated by the PIs of the IRTG. We anticipate that workshop and conference travel funding for admitted external students will be limited and accessible only upon application. Qualification plan The most important training element of the IRTG is the research on the project, assisted by efficient supervision . In addition, the integrated training group serves as a mean to provide students and young postdoctoral researchers with the training required for working within the CRC-TR. The training is made necessary by the interdisciplinary nature of the CRC-TR, where chemistry, physics, mathematics and computer science are intertwined in a non-standard combination, which is usually […]

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 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 […]

Project A4 (Completed): Understanding Water Relaxation Dynamics at Interfaces The aim of the project is to develop multiscale approaches to understand the mechanisms of vibrational energy relaxation in water at interfaces and in confined environment. In the first funding period, we have developed an efficient method to describe molecular vibrational relaxation based on single molecule excitations and the use of new descriptors. In the second funding period, we plan to include nuclear quantum effects (NQEs), which may be important in water. We aim to develop a multi resolution scheme where the electronic structure is included with an effective force field, which accurately reproduces high-level ab initio calculations, while the NQEs are explicitly addressed with the path integral formalism. This project has ended in June 2022.

Project A9: Coarse grained non-equilibrium dynamics of active soft matter Active colloids can self-propel in an unbiased solvent and provide a paradigmatic example of non-equilibrium soft matter. They have received enormous attention in recent years, partly for their rich ability to form dynamic structures such as living crystals, self-organized super-rotor assemblies, and travelling wave patterns. To a large extent, these dynamic structures are now known to hinge on the unusual hydrodynamic interactions among active colloids as well as on the phoretic cross-interactions which hinge on the action of a phoretic field (concentration, temperature) gradient due to a certain colloid on other colloids in the system. These interactions are in general long-ranged, confinement-dependent, non-reciprocal, non-instantaneous and non-pair-wise. However, despite their importance in generic experiments with active colloids, many key aspects of these interactions are still not well understood. To improve our corresponding understanding, the overarching goal of the present project is […]

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

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: […]

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