Virtual Materials Design and Digitalization

Virtual Materials Design and DigitalizationJana Holland-Cunz (IAM-MMS)

Modern material development routes require the incorporation of advanced material modeling and simulation methods. A computer-aided design of innovative materials through combined material simulations operating on different scales and involving multiple physical influences enables an accelerated experimental design of materials that are specialized for individual processes and applications.
The implementation of multi-scale simulation workflows is a challenging task relying on the use of high-performance computers for large-scale calculations on individual scales and on the provision of suitable programming interfaces for data and information transfer. Furthermore, the combination of methods requires the application of homogenization methods to pass information from smaller to larger scales. 

Within the research work of the focus field, digital twins of comparable real and virtual samples as well as matching processing conditions are to be created for various materials and composites. Material characteristics are to be determined and property relationships quantified through uniform evaluation using modern data science methods such as visualization, principal component analysis and machine learning.

In a research culture in which Open Science is a self-declared goal, Open Data plays a central role alongside Open Access publication. The basis for this is a powerful research data management (RDM) under the FAIR (findable, accessible, interoperable and reusable) principles to drive science and innovation in the digital age. Research data is made available for subsequent use through the RDM and research results are made reproducible in the long term. For RDM, the combination of electronic lab books, analysis tools and technical infrastructure forms the backbone and must increasingly grow together. The focus field aims to establish representative characterization and processing data workflows and intends to publish the according material based ontologies. 

Principal Investigators in this Focus Field

Name Institute
Bräse, Stefan Institute of Organic Chemistry (IOC) / 
Institute of Biological and Chemical Systems – Functional Molecular Systems (IBCS-FMS)
Colsmann, Alexander Light Technology Institute (LTI)
Elstner, Marcus Institute of Physical Chemistry (IPC)
Fink, Karin Institute of Nanotechnology (INT)
Franzreb, Matthias Institute of Functional Interfaces (IFG)
Friederich, Pascal Institute of Nanotechnology (INT)/
Institute of Theoretical Informatics (ITI)
Haghighirad, Amir-Abbas Institute for Quantum Materials and Technologies (IQMT)
Heid, Rolf Institute for Quantum Materials and Technologies (IQMT)
Ivanisenko, Julia Institute of Nanotechnology (INT)
Jouda, Mazin Institute of Microstructure Technology (IMT)
Jung, Nicole Institute of Biological and Chemical Systems – Functional Molecular Systems (IBCS-FMS)
Kondov, Ivan Steinbuch Centre for Computing (SCC)
Merz, Michael Institute for Quantum Materials and Technologies (IQMT)
Nestler, Britta Institute for Applied Materials - Computational Materials Science (IAM-CMS)
Rockstuhl, Carsten Institute of Nanotechnology (INT)  / 
Institute for Solid State Theory (TKM)
Schneider, Daniel Institute for Applied Materials - Microstructure Modelling and Simulation (IAM-MMS)
Selzer, Michael Institute for Applied Materials - Microstructure Modelling and Simulation (IAM-MMS)
Wegener, Martin Institute of Applied Physics (IAP) / 
Institute of Nanotechnology (INT)
Wenzel, Wolfgang Institute of Nanotechnology (INT)