Virtual Material Design
Fraunhofer Institute for Algorithms and Scientific Computing SCAI
Our projects include research, development and application in particular in the following areas:
- Multiscale modeling and numerical simulation for material science and nanotechnology.
- High performance computing in quantum mechanics, molecular dynamics and continuum mechanics.
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.
NVIDIA CUDA™ Research Center
Fraunhofer SCAI and the Institute for Numerical Simulation at the University of Bonn have officially become one of the first German NVIDIA CUDA Research Centers. In particular at SCAI the goal is to develop a massively parallel, completely multi-GPU based high performance molecular dynamics software packages. To this end, the SCAI software Tremolo-X is adapted.
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.
High performance cementitious materials
Cement and cementitious materials are of paramount importance in todays society. In light of their widespread use in the construction of bridges, airport, average homes and countless other keycomponents of modern infrastructure their stability and reliability is of uncomparable significance.
With this background in mind it may come as a surprise that many fundamental questions to cement and cementitious materials have not yet been answered by science.
The Department of Virtual Material Design of Fraunhofer SCAI supplies tools, which solve some of these open problems.
Simulation of ion migration processes
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.
Molecular modeling to simulate octanol/water and membrane/water partition coefficients
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 it’s accuracy and it’s price.