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.
Start the dialogue with MCC today!
With the reduction in campus research activities, the Penn State Materials Characterization Lab (MCL) is initiating a FREE webinar series “Making the Best of a Bad Situation: Characterization Seminar Series” to keep users engaged and learning about various analytical techniques. We are partnering with several Big Ten facilities at: the University of Wisconsin, the University of Minnesota, and the University of Illinois, Urbana-Champaign to offer 3 webinars per week starting Monday March 30th. These will be held via Zoom on Mondays, Wednesday and Fridays at 11:00AM eastern time. For a listing of upcoming webinars and to register (required) visit the MCL webpage at https://www.mri.psu.edu/materials-characterization-lab/webinars
Click here to read the article
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.