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Welcome to the Materials Computation Center

A figure showing the proton transfer channel across a quad-defect in graphene, as obtained from a ReaxFF molecular dynamics simulation.

Multiscale (atom-continuum) model of an atomistic metal-oxide surface surrounded by the polarization charge of a continuum solvent.

In a coarse-grained solvent-free biomembrane model, the lipid bilayer is coarse-grained into a one-agent-thick self-assembled aggregate.

An artist’s impression of Carbon 60 atoms sputtering a frozen gas.

About MCC

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.

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For Industry

Penn State has long ranked among the nation’s top universities in industry-sponsored research, and typically partners with more than 400 companies annually.

For Experimental Faculty

The MCC will provide the information needed to add a simulation component to their work.

For Non-Industry/Non-Penn State

The MCC is a natural environment for support, training, exchange and extension of existing simulation techniques.

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MCC Success Stories

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.

Surface Catalysis

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.

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