Functionality by Information-Guided Design: From Molecular Concepts to Materials (Topic 1)

This research topic focuses on the use of information-based design methods and material architecture to create specific single functions and to gain multifunctionality. The prediction of the most appropriate materials structures out of many varieties to control functional properties, paving the way towards multifunctionality, requires a range of different theory and simulation approaches.

High-throughput methods for screening approaches result in massive amounts of data on materials’ structure, properties and functions. These will be exploited using artificial intelligence algorithms to identify unknown correlations and to validate theoretical approaches. This will be done in collaboration within the Joint Labs VMD and MDMC. Such methodologies could be applied, e.g., to high entropy materials.

In other cases, theory and modeling/simulation-driven design strategies for selected functional materials will be pursued to a degree of accuracy and confidence level needed to deliver reliable predictions of structure-function relationships. Based on these models, digital twins will be jointly developed within Joint Lab VMD. When used for theoretical predictions, e.g., for cluster-assembled materials, this approach could drastically reduce the number of costly and time-consuming experiments. At KIT, these VMD activities are bundled in the VirtMat research cluster.

Driven by the needs of applications in information technologies, multifunctional devices will be designed and fabricated. This will include printed systems, and interactive electronic devices.

The above-mentioned research activities at KIT are complemented by research on multifunctional, polymer-based materials for applications in Regenerative Medicine at Helmholtz-Zentrum Hereon.