Molecular dynamics simulations is a widely spread tool for the investigation of
the time-evolution of processes at the atomistic level of detail. We use classic
al (empirical interaction models), quantum/classical and ab-initio approaches in
the following fields:
- Reactions in complex Systems -
We explore the mechanisms of reactions in condensed phases from quantum/classical and ab-initio molecular dynamics simulations. A special focus is dedicated to proton transfer reactions occurring during crystal aggregation and ripening.
- Self-Organization of Crystals, Macromolecules and Composites -
Starting from the association of single ions our simulations allow the investigation of the infancy of crystal nucleation from solution. This provides a unique level of insights into (self)-organization and its interplay with ripening reactions and interactions to growth-controlling molecules. The latter aspect allows also the investigation of hybrid materials (see also biomineralization).
- Phase Transitions and Phase Separation -
Our studies of phase transitions involve solid-solid, liquid-solid and liquid-vapor transformations. The main focus is dedicated to the mechanisms of phase nucleation and growth. In multinary systems also the interplay of phase transformation with segregation phenomena is explored (distillation, crystallization of eutectic systems)
- Materials Simulations -
Atomistic and coarse-grained models are used to explore the structure and mechanical properties of nanocrystals and bulk materials. These studies include atomic mobility, defect arrangements, dislocations, grain and phase boundaries as well as their role during deformation and fracture.