Dr. Adri van Duin

ReaxFF integration into ADF/BAND In collaboration with SCM (http://www.scm.com/ReaxFF) our group has integrated ReaxFF with the ADF/BAND graphical user interface (GUI). This code is currently available under license from SCM and allows parallel, large-scale MD simulations using ReaxFF, as well as an integrated DFT/ReaxFF simulation environment. We are currently working on integrating force field development methodology into this GUI.

Water/metal oxide interactions. Using ReaxFF we can study the reactive and non-reactive interactions of water with metal oxide surfaces. This enables us to study crystal growth and dissolution and the assimilation of metal oxide nanoclusters in the aqueous phase.

Surface catalysis. We are using ReaxFF simulations to study a wide range of catalytic materials, including metals and metal oxides. ReaxFF allows us to perform fully reactive simulations on the gas/solid interface.

Simulations of combustion chemistry. To improve combustion engines we require a detailed knowledge of the temperature, pressure and compositional influence on combustion chemistry. We are using QM-data to parameterize ReaxFF potentials, which are subsequently used in molecular dynamics simulations to derive reaction mechanisms.