Projects

A sustainable circular economy is essential to achieve the goal of climate neutrality. To this end, the development of new innovative building materials is crucial. However, this development has so far been a very laborious and lengthy process. To support and significantly accelerate this process, experts from the Fraunhofer institutes IBP and SCAI develop new data-driven virtual techniques for material design at the Fraunhofer Center for Machine Learning.

Empirical analysis potentials and ab-initio methods such as density function theory have been the pillars of computer-aided materials science. With theoretical advances in machine learning and the rapid increase in computing power, data-based approaches have emerged a new class of models with the goal of combining the predictive power of ab-initio methods and the computational efficiency of empirical potentials. Standard machine learning techniques such as kernel learning (e.g. for the Gaussian approximation potential), deep neural networks (e.g. neural network potentials by Behler et al.), and generalized linear models (e.g. for momentum tensor potentials) have been employed to develop fast and accurate force fields from data without the need for human knowledge about the underlying chemistry. In this project we develop high-quality, easy-to-use implementations of such machine learning potentials and investigate possibilities to improve the existing approaches by utilizing modern tools from the constantly growing toolbox of data science.

MaGriDo's goal is to (further) develop and analyze deep neural networks (NNs) for industrial problems, which allow existing domain knowledge to be incorporated into the architecture of the networks. Such a hybrid approach can make use of the complementary strengths of "end-to-end" learning approaches and "a-priori models/rules". This approach promises more efficient solutions for many fields of application. For example, the amount of data required is reduced, or the predictions of the ML model are consistent with existing knowledge. The focus of research and development in MaGriDo is on so-called graph networks, since complex systems can usually be represented very well as compositions of entities and their interactions. These contain various special cases such as conventional fully-connected NN, convolution NN and recurrent NN, can be applied to relational structures, and make a hierarchical processing of input data possible.

The project aims to digitally capture the complex processes in flow batteries in their entirety; in addition, it is about accelerating the search for new, suitable materials and optimizing the design of a battery system to specific conditions. Fraunhofer SCAI uses mathematical models to keep the search area for new substances as focused as possible, but only as large as necessary, and then to increase the throughput in the material search. For maximum reliability, the results are continuously validated with simulated and experimental reference data.

Growth and processing of materials is an integral part of chemical and electronic engineering. As these industries are introducing nanoscale technologies the processes will require atomic-scale precision which is difficult and costly to obtain by experimental trial and error. With the newly developed tool it will be possible to simulate atomic-scale mechanisms under different process conditions, providing valuable input to the process optimization which will reduce the cost of developing new materials.

In the "Human Brain Project" (HBP), which is funded by the European Commission, leading research institutions work together to better understand the human brain. For that purpose the project partners will develop new simulation methods, for example on high performance computers. The project aims to develop new therapeutic approaches for the treatment of brain diseases and new methods of High Performance Computing.

There is an urgent need for new modeling tools for discovering and predicting the properties of new materials used in electronics. QuantumWise, Fraunhofer SCAI and scapos bring together their expertise and software tools to develop a simulation platform which can model new materials sufficiently accurately.

Combined diffusion and convection of ions through different materials are the foundation of a variety of technically interesting processes, ranging from battery operation via concrete degradation to the use of biomembranes. NPNP is a software for numerical simulation of complex ion migration processes of multiple ion species while observing the coupling of electric field and charges in arbitrary geometries. NPNP is designed for time-dependent problems.

In the BMBF project “SchmiRmaL” Fraunhofer SCAI uses state-of-the-art molecular modeling to simulate octanol/water and membrane/water partition coefficients. Both properties are important to estimate the toxicity of chemicals. The octanol/water partitioning is a measure how strong a chemical accumulates in biological tissue. The membrane/water partition shows how fast a chemical can enter the biological cell. Since the experiments are not simple to perform because of the extremely low IL concentrations, the simulation represents a realistic alternative both because of its accuracy and its price.

Nanoparticles feature exceptional material properties and thus provide a wide range of possible applications in various areas such as lightweight construction, energy and environmental engineering, electronics, medicine and also information and communication technology. Beside carbon or boron-nitride based nanoparticles (Fullerene, CNTs, graphene, BN-NTs) also ceramic and metallic nanoparticles are topic of actual research. In particular such nanoparticles are used as fibers in nanocomposite materials. In the context of design and production of nanomaterials many questions and problems emerge. The Department of Virtual Material Design of Fraunhofer SCAI provides several efficient software tools to tackle these problems.