The van Duin Lab
The focus of the van Duin Lab is the development and application of reactive force field methods. These methods allow us to simulation physical and chemical interactions in molecules and materials. The main methodology used in our group is the ReaxFF reactive force field, which enables applications to materials and molecules covering the entire periodic table.
Current research focuses in the lab include:
- ReaxFF integration into ADF/BAND in collaboration with SCM
- Water/metal oxide interactions
- Surface catalysis
- Simulations of combustion chemistry