Molecular Modeling of Geomaterials

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Computational Geomaterials Research

Properties of Earth materials and geological processes are ultimately linked to the structural arrangement of atoms and their physical and chemical interactions. We use atomic-scale modeling techniques to predict macroscopic properties of geomaterials from first principles, i.e. from basic physical laws of particle interaction based on quantum mechanics or classical mechanics and without input from experiment. The results are used to interpret field observations and experimental data or may predict material properties at extreme conditions that are out of reach for experiments.

Main activities of our modeling group:

Atomic structure and dynamics of melts and fluids
Mineral properties at high pressure and/or high temperature
Structure and transport at grain and phase boundaries
Development of modeling tools, especially classical interaction potentials


Melts and Fluids		Minerals		Interfaces