ENVIRONMENT AND ENERGY

The SuperMUC-NG is being used to simulate materials from first-principles, materials ranging from active materials important to technology to planetary materials that govern, for example, Earth’s magnetic field. Solid and liquid iron at conditions of Earth’s core have been simulated, and transport properties such as electrical and thermal conductivity were computed to constrain the properties that govern Earth’s dynamo. At much lower pressures, filled ices, which are believed to form in the interior of water planets such as Titan, and carbon solubility in silicates melts in the mantle of the Earth were studied. Three new class of materials were developed computationally: polar metallocenes, ferroelectric clathrates, and polar oxynitrides.

Convection in the Earth’s mantle is the driving force behind large scale geologic activity such as plate tectonics and continental drift. As such it is related to phenomena like e.g. earthquakes, mountain building, and hot-spot volcanism. Laboratory experiments naturally fail to reproduce the pressures and temperatures in the mantle, thus simulation is a key ingredient in the research of mantle convection. However, since simulating convection in the Earth’s mantle is a very resource consuming HPC application as it requires extremely large grids and many time steps in order to allow models with realistic geological parameters, researchers turn towards GCS supercomputers to tackle this challenge.