Finished Projects in the Business Areas Virtual Material Design

MultiModel

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.

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Nanomaterials

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.

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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 its accuracy and its price.

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.

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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.

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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.

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