Skip to main content

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.

See our Methods

 

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.

Start the dialogue with MCC today!

Get Connected

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.

Read all...