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Proposing Institution

Lehrstuhl für Systemverfahrenstechnik, TUM
Project Manager

Dr. rer. nat. Ekaterina Elts
Weihenstephaner Steig 23
85354 Freising
The ability to predict crystal growth rates from theory and simulation alone would be of great benefit to science and industry but is greatly hindered by the molecular nature of the phenomenon. We propose to use molecular dynamics simulations to probe the growth of solids by simulating the behaviour of a solid/solution interface at the molecular scale. By following the motion of molecules towards and away from the crystal surface over short periods of time the intrinsic kinetic behaviour that governs the growth can be extracted. This could then be combined with other methods to simulate the dynamics of the crystal surface from the nanoscale up to the macroscale.In our simulations we aim to develop the framework by which the kinetic information can be routinely extracted as well as determining the typical requirements of the molecular dynamics simulations in terms of simulation time, interface size and thickness. The many thousands of atoms that are likely to be required to model the interface properly necessitate the use of a state-of-the-art computing facility.

Impressum, Conny Wendler