Heiko Briesen, Ekaterina Elts, Anthony Reilly
, Chair of Process Systems Engineering, Technical University of Munich (Germany)
HPC Platform used:
SuperMUC and SuperMUC-NG of LRZ
Local Project ID:
Solution crystallization and dissolution are of fundamental importance for science and industry. In this project, molecular dynamics simulations were used to study these processes 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 behavior that governs the growth and dissolution can be extracted. The obtained information is then used for parametrization of other methods such as kinetic Monte Carlo and continuum simulations to study the dynamics of the crystal surface from the nanoscale up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results.