ReaxFF Integration into ADF/BAND
In collaboration with SCM, the van Duin-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.
The van Duin and Janik groups 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. We have recently developed a Grand Canonical Monte Carlo method in conjunction with ReaxFF (Senftle, Meyer, van Duin and Janik, J.Chem.Phys. 2013, 139, 044109-1), allowing us to study catalyst surface structure as a function of reactant gas pressure.
Energy Solutions Using Atomic Scale Modeling
Advances in energy storage technologies are crucial to making renewable energy a larger share of the energy mix.
Only around 9 percent of our energy consumption in the U.S. comes from renewables, of which only 13 percent is from wind and less than 2 percent from solar. Growth in the use of wind and solar energy is hobbled due to the well-known problem of intermittency; that is, wind and sun are not always available when the need for them is greatest. Advances in energy storage technologies are crucial to making renewable energy a larger share of the energy mix. Materials scientists and engineers at Penn State are building experimental batteries and fuel cells, but it is not always easy to know what exactly is happening inside these devices, especially at the level of the charged atoms and electrons that create current.
Modeler at the Mesoscale:
Modeling at the electronic/atomic scale based on quantum mechanics has been very successful in predicting the properties of new materials systems, but there are limitations.
Most of the calculations based on density functional theory are performed assuming a temperature of zero Kelvin and assuming a perfect crystal structure. And even really large computers can model only a few hundreds of atoms over a very brief time scale measured in picoseconds.