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Computational Materials Chemistry Group

Priv.-Doz. Dr. Dirk Zahn


Our group is devoted to the devellopment and application of static and molecular dynamics simulations for the investigation of the mechanisms of reactions, nucleation events and self-organization processes. The addressed topics range from materials science, solid state chemistry to biophysics and general physical chemistry.

Using classical (empirical interaction models), quantum/classical and ab-initio approaches our main topics are:

- 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.


Dipl.-Inf. Patrick Duchstein
Cand.Chem. Theodor Milek
Priv.-Doz. Dr. Dirk Zahn

Dr. Agnieszka Kawska
Dr. Johannes Frenzel


Dirk Zahn
Phone +49 (0) 351 4646-4205
Fax +49 (0) 351 4646-4002
Last modified on September 26, 2011 Print version         Top
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