KIT: Karlsruhe Institute of Technology
FZJ: Forschungszentrum Jülich

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.

How do we see the 21^st century progressing? With lightning-fast and ultra-broadband internet connections for new communication channels and Industry 4.0. With customized manufacturing of nanostructured items in direct digital-to-physical conversion. With optical microscopes that provide an unprecedented resolution for inspecting living cells. The achievement of all these objectives relies on one of the key technologies of the 21^st century: Optics & Photonics.

The connection between information and optical materials/devices/systems is bidirectional. Topic 2 addresses both directions, namely materials for information and information for materials. Concerning optical materials for information, communication networks form the backbone of today’s digital information society. They are prerequisites for megatrends such as ubiquitous connectivity, the internet of things, and the digitalization of industrial production processes (Industry 4.0). To cope with these exponentially increasing information streams, optical communication networks require substantial progress in designing and manufacturing high-performance optical sender/receiver systems. In turn, design in Topic 2 leverages on information technology: It is a long-standing dream of science and technology to design materials, devices, and entire systems digitally on the computer, which could be realized for only a few exceptions to date, rationally designed artificial materials, such as optical metamaterials and photonic crystals, being one of them.

Topic 2 acts as enabler and networks with other topics of the program MSE and other programs such as mechanical metamaterials (Gumbsch and Schwaiger groups) or printed electronics (Aghassi group) in topic 1, 3D scaffolds for cell culture (Bastmeyer group) in topic 3, design and synthesis of molecular quantum emitters (Hunger and Ruben groups) in program Natural, Artificial and Cognitive Information Processing (NACIP), topic 2 “Quantum Computing”, advanced fluorescent markers and optical microscopy methods (Rastegar group) in NACIP, topic 4 “Molecular and Cellular Information Processing” or in program “Engineering Digital Futures” the handling of large microscopy data sets via the Large Scale Data Facility (LSDF) in the future Helmholtz Data Federation (HDF).

Within topic 2, the Helmholtz Centers KIT and Hereon collaborate. The establishment of the Karlsruhe Center for Optics & Photonics (KCOP) will create a unique infrastructure covering a wide range of research activities in Optics & Photonics.

This topic is organized into three subtopics to address the above challenges and objectives.

Research in this topic strives to develop and integrate novel chemistries, materials and cellular systems to establish basic enabling technologies for the design of future biohybrid systems. The focus is on information-based development of adaptive and bioinstructive materials systems.

Research and systematic development is grouped in three areas:

Materials Chemistry develops and provides rationally designed small molecules, polymer systems, as well as colloidal and nanoparticle systems with accompanying surface functionalization and bioconjugation chemistries. This enables the fabrication of novel adaptive and bioinstructive surfaces and compartments with cross-scale interfaces. The Compound Platform (ComPlat) supports the entire workflow from design, (automated) synthesis, analysis and management of small molecular entities, and the Soft Matter Synthesis Laboratory (SML) supports polymeric structures and serves as an analytical platform for soft materials.

In order to study in detail the interaction between living cells/tissues and materials Engineered Biointerfaces uses the chemistry described above to design tailored biointerfaces to connect technical structures to biological molecules, individual cells or populations of eukaryotic and/or microbial cells. In parallel, analysis and data processing methods will be developed to provide the tools required for the comprehensive characterization and description of cell-material hybrid systems.

Integrated units for applications in red and white biotechnology are assembled in Biohybrid Materials Systems exploiting the fundamental biological principles of self-assembly, compartmentalization and self-organization. Exploratory biology and creative engineering will be combined for the development of biomimetic compartments and functional devices. Applications include cell reactors for therapeutic treatments, organ-on-a-chip systems, bioreactors for the expansion of stem cells, biofilm engineering and flow-biocatalysis. These approaches are accompanied by simulation and modeling to create digital twins for e.g. predicting the performance of bioreactors.

The general focus is on the development of integrated approaches to tailor the property profiles of materials used in complex multi-materials systems. In very close cooperation between the Helmholtz-Zentrum Hereon and KIT, generic methods and material for medium and large-scale applications in different fields like medical engineering, automotive, aircraft and hydrogen storage will be developed.

To go beyond the state of the art, not only individual materials with their individual property portfolio will be researched, but the whole complex system will also be investigated comprehensively. This is why they are denoted as scale bridging designed materials.

The research of the Materials and Processes Group (IAM-WK) focuses on the material- and process development for lightweight applications. The originally for polymer melt processing developed Fused Filament Fabrication will be adapted as additive manufacturing method for the fabrication of lightweight parts made from Titanium alloys applying the process chain highly filled polymer-metal composite formation – 3D printing – thermal postprocessing and device characterization. It is targeted, that the same new highly filled composites can be employed in Fused Filament Fabrication as well as in metal injection molding. In close cooperation with IAM-WBM and Hereon material and process characteristics will be modelled prior to material and process development enabling correlations between materials, process and final device and systems properties following the digital twin approach.

Bioinspired form optimization and functionalization of surfaces are part of an integrative approach for complex multi-material systems with desired material properties. The Biomechanics group (Greiner, IAM-MMI) is adapting several computer-based optimization methods to 3D additive manufacturing, concerning anisotropy of material deposition by the manufacturing process and internal alignment of framework-filled structures, collaborating with IAM-WK. External shape optimization has been verified in numerous examples regarding components with lifetime and load capability extension as well as internal optimization regarding strong and lightweight components. A better understanding of vortex formation in solids as an internal material optimization also below mechanically loaded surfaces by use of thinking tools is essential for optimizing tribological effects and is part of a collaboration with IAM-CMS.

Topic 5 pursues the further development of unique methods that are available in the research infrastructures of the participating centres (KNMFi, ER-C), validates these in applications and applies data science to improve the data-to-knowledge flow in materials characterization. These methods will be combined in a unified digital materials characterization platform (Model and Data Driven Material Characterization, MDMC), and further support materials development.

Scientists from both KIT and Forschungszentrum Jülich collaborate closely within this topic which has four major focal points:

1. To develop and optimise selected characterization methods (high-resolution TEM, spectroscopy, NMR, X-rays and light optics with respect to spatial and temporal resolution, sensitivity, automation and in situ and operando characterization. A correlative approach spanning multiple (macro, micro, nano) scales will be developed for combinations of methods to provide a holistic characterization methodology.
   Read more:
   INT – Nanomaterials by Information-Guided Design
   IMT – Imaging and Spectroscopy
   IFG – ToF-SIMS
2. We are driving the development of NMR instrumentation and methodology, achieving enhanced sensitivity and combining spectroscopic and imaging modalities to extend the capabilities of this versatile technique. We span atomic to macro scales with considerable agility, addressing the entire chemical spectrum from in vitro and in vivo biochemistry, over the liquid state, to solid state chemistry and probing the quantum state of matter. The recent expansion with High through-put screening enhances the potential of combining NMR developments with the well-established microfluidics research at KIT with a view to application in medical diagnostics and drug discovery.
   Read more:
   IMT – Microsystems for Life Science
   IMT – Magnetic Resonance Microscopy and Related Topics
   IOC / IBG-4 – Magnetic Resonance
3. To apply a correlative, data-driven approach to tackle materials science and solid-state physics problems. The aim is to generate knowledge to both understand and improve the functionalities of materials in fields such as IT, quantum computing, energy storage and conversion and catalysis. Data will be made available for the generation of digital twins, and thus provide input for the virtual materials design of new materials.
   Read more:
   IBG-4 – The Meier Lab
   IMT – Spin & Photon Applications (SPA) Laboratory
   INT – Electron Microscopy and Spectroscopy Laboratory
4. Rapidly developing data science approaches will accelerate the generation of new materials. Our aim, in close collaboration with other Topics and in alignment with the overarching activities in the Joint Lab MDMC, is to develop computational approaches that are applicable to large datasets, and to derive material models from the experimental data. Massively parallel and high speed data acquisition and semantic analysis will be assisted by the use of intelligent algorithms to recognize and correlate features in real time.
   Read more:
   IOC – The Compounds Platform ComPlat
   IAM – Kadi4Mat
   IAM – Reliability and Probabilistics
   IMT – Microstructures and Process Sensors

Topic 5 collaborates with all other topics and is linked with Joint Labs and Research Infrastructures:

• Model and Data Driven Material Characterization (MDMC)
• Karlsruhe Nano Micro Facility (KNMFi)
• Ernst Ruska-Centre (ER-C) for Microscopy and Spectroscopy with Electrons
• German Engineering Materials Science Centre (GEMS)