The focus of the van Duin group 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
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.
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.
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
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