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TRR 146:  Multiscale Simulation Methods in Soft Matter Systems

Subject Area Physics
Chemistry
Mathematics
Term since 2014
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050
 
The mission of the TRR 146 is to develop, analyse, and optimize tools for multiscale simulations of soft matter systems. Nowadays, multiscale simulation approaches are indispensable for making progress in most areas of computational materials science. The properties of many materials cannot be understood from studying the structure and dynamics on one length and time scale alone. Instead, they often result from an interplay of processes on a multitude of scales, often spanning several orders of magnitude ranging from sub-Angstrom (local electronic structure and chemical bond breaking) to several micrometres or more (mesoscale domain morphologies and defect dynamics). This is particularly true for soft materials, which are typically made of large molecules or nano/micron scale constituents with high flexibility and mobility. Soft materials are omnipresent in life and technology. Examples include, e.g., plastics, rubber, paper, (bio)membranes, but also complex fluids like oil, paint, and liquid crystals. One defining property is that they respond strongly to external stimuli at room temperature, hence characteristic binding energies are comparable to the thermal energy, and fluctuations are large. Consequently, tiny modifications in the microscopic interactions may have a huge impact on their macroscopic properties. Their behaviour can only be understood within multiscale descriptions. Thus, soft materials are an ideal testbed for developing novel multiscale algorithms and for analysing their properties from a mathematical point of view. Some central research topics in the TRR are •Optimised structural coarse-graining schemes with improved transferability for applications in equilibrium and non-equilibrium simulations.•Systematic dynamic coarse-graining, i.e., methods to design coarse-grained models that faithfully reproduce the dynamics of underlying fine-grained models, and methods to bridge over long times in order to access experimentally and technologically relevant time scales. •The development of multiresolution schemes with vertical or horizontal coupling of simulation models at different coarse-graining levels, ranging from high precision quantum chemistry via atomistic and mesoscale force field modelling to continuum models.Our tools range from rigorous mathematical analysis via theoretically informed coarse-graining methods to machine-learning based scale-bridging techniques. In the third and final funding period, we plan to pursue three goals: First, we will continue with our basic method development, now especially targeting non-equilibrium systems and systems that are inhomogeneous in space or time. Second, we plan to consolidate the past achievements by testing newly developed algorithms on a wider class of model systems, and third, we will apply the new methods to a set of selected challenging real-world problems.
DFG Programme CRC/Transregios
International Connection Austria, Netherlands

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Co-Applicant Institution Technische Universität Darmstadt
Participating Institution Max-Planck-Institut für Polymerforschung
 
 

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