The Materials Computation Center (MCC) at Penn State primary aim is to support Penn State faculty working in computer-based simulations of materials- across the various length and time scales. This support includes building connections with experimental and industrial partners – specifically connecting to the Nanofabrication and Materials Characterization Laboratories within the Materials Research Institute (MRI) at Penn State.
Penn State has long ranked among the nation’s top universities in industry-sponsored research, and typically partners with more than 400 companies annually.
The MCC will provide the information needed to add a simulation component to their work.
The MCC is a natural environment for support, training, exchange and extension of existing simulation techniques.
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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.