In this project the macroscopic properties of systems are determined based on description at the atomic level through large-scale computer simulations. The main topics of interest are the stability, structure and dynamics of alloys and of metal surfaces and the relation between observed kinetics and reaction mechanism for industrial catalytic reactions. Some of the software for simulation and visualization is available at http://www.fysik.dtu.dk/camp-sd.html
|Effective start/end date
|01/09/1993 → …
- Technical University of Denmark (lead)
- Haldor Topsoe AS (Project partner)
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