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06-04-2018 | Materials | News | Article

Fraunhofer Software Accelerates Material Development

Author:
Patrick Schäfer

Demand is growing for new materials in the automotive industry. Researchers at the Fraunhofer Institute for Algorithms and Scientific Computing SCAI are using specially developed software to shorten the protracted process of searching for new materials.

With their "Virtual Material Design" approach and specially developed Tremolo-X software, researchers at the Fraunhofer Institute SCAI in Sankt Augustin, near Bonn, are hoping to develop optimised materials more quickly by combining multi-scale models, data analysis and machine learning. This new method has been designed to largely dispense with protracted searching in huge material databases followed by laboratory tests. 

"The idea is to use virtual processes to sift out the number of candidates until there are only a few left to be tested in the lab," says Dr. Jan Hamaekers from the Fraunhofer SCAI. To do this, the predefined requirements for the substance are broken down to the atomic level. Using the Fraunhofer software, the computer simulates these requirements with virtual particles on two different levels, the atomic and quantum levels. The software Tremolo-X then calculates how the particles of the material react when subjected to certain physical effects in order to determine whether a material with the desired properties can be developed based on these particles.

From the quantum level to the traction battery

In multi-scale modelling, the chemistry of the material is first described at quantum level. This information is then transferred to ever coarser models that map molecules and their physical properties. "If we want to predict how good the electrolyte is or how fast the ions are diffusing in the case of a lithium-ion battery, for example, we first simulate the particles at the quantum level and see what happens to them. Then, we take that information to the next level and gain insight into the dynamics, or how the particles move at the atomic level. From here, we can then go up a scale and look at how the electrolyte behaves in the macroscopic world. This gives us precise insights into all the processes and, if necessary, we can adapt or change processes," Hamaekers explains. The Fraunhofer SCAI is showcasing its virtual material design at the 2018 Hannover Messe trade fair.

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