A3 Multiscale Modeling and Simulation

New methods for multiscale and multiphysical modeling for the optimization of structures, properties, and processes

The research concept connects quantum-mechanical approaches on the molecular scale to discrete approaches for particle systems and to methods of continuum mechanics

The cross-sectional Research Area A3 is concerned with modeling, simulating and optimizing macroscopic material and structural properties based on their constituent components such as particles, molecules and atoms. A guiding principle of A3 is that simulation is used as a new paradigm in gaining qualitative knowledge and quantitative data alongside theoretical and experimental facts.

• On the qualitative side, molecules that have not yet been synthesized can e.g. be anticipated via modeling and simulation. Similarly, new materials and in particular meta-materials (or utopia-materials) can be designed optimally, given their desired functionality.
• On the quantitative side, data-driven model-based simulation and optimization in the context of the application areas can be used directly in the process chain.

Understanding matter and designing materials, interfaces, and processes from their nano-structural constitution necessitates both algorithms that scale almost linearly in order to cope with the vast number of variables, and hierarchical, multi-scale modeling, analysis and mathematical optimization in order to bridge the gap between the scales in space, time, and constitutive models.

The Center for Multiscale Modeling and Simulation (CMMS) works on multiscale approaches and methods for structure, property, and process optimization. The research concept connects quantum mechanical approaches on the molecular scale to discrete approaches for particle systems and to methods of continuum mechanics.