Principal Investigator:
Christoph Scheurer
, Fakultät für Chemie, Technische Universtität München (Germany)
HPC Platform used:
SuperMUC of LRZ
Local Project ID:
pr000aa
A team of scientists of the Technische Universtität München employed an instantaneous steady-state approximation to present steady-state reactivity data from kinetic Monte Carlo (kMC) simulations in the form of an interpolated data field as boundary conditions for the computational fluid dynamics simulation.Their goal was to test the capability of the code in managing complex computational domains, thus allowing for the first time to extend kMC simulations to geometries and conditions relevant to technological applications.
