Numerical Simulation of Materials

Virtual Material Design

Virtuelles Materialdesign – Grenzflächen im Blick
© Fraunhofer IFAM
Virtual Material design – the importance on interfaces
Virtuelles Materialdesign
© Fraunhofer IFAM
Virtuelles Materialdesign

Customized development of materials via computer-aided material simulation

The simulation of physical and chemical interactions at interfaces is becoming an ever more important tool for materials science – and in particular for nanotechnology. Computer-aided simulations focus on chemical changes as well as specific interactions at the surfaces of heterogeneous materials.

The discipline of “Computational Materials Science” thus enables predictions concerning the properties of functionalized surfaces, polymeric materials, and their interactions and hence contributes significantly to the development of innovative materials.


The services offered by Fraunhofer IFAM include the use of quantum chemical, molecular-dynamic, and mesoscopic simulation tools, so representing the structural hierarchy from the nano-scale to the micro-scale observed in many materials.

Example applications

For product and process development, the combined knowledge acquired from simulations and analytical studies provides valuable information for alternative development strategies and optimization potentials. An efficient forecasting of expected material properties in advance of new development work can be achieved. This includes work on novel adhesive or coating formulations respectively as well as surface- and nanotechnology.

The study of polymer-metal composites is one of the most important applications of molecular modeling. Other applications include the optimization of adhesive and coating formulations, the molecular interpretation of surface-analytical findings, and the evaluation of degradation and aging phenomena at a molecular level.