Chemical & Materials Sciences Division
Staff Awards & Honors

February 2010

Team Solving Water's Mysteries Thanks to INCITE Award

Scientists from Pacific Northwest National Laboratory and two Swiss institutes received 12 million hours of supercomputing time, thanks to the 2010 INCITE Leadership Computing award from the Department of Energy. Now, the team will be able to continue running calculations that explain the physics of reactions in bulk and at interfaces.

"Understanding the reactions that occur in the vicinity of interfaces have far-reaching implications in many disciplines," said Dr. Christopher Mundy, a physical chemist at Pacific Northwest National Laboratory. Furthermore, the supercomputers will be put to use to elucidate how water behaves around ions at the air/water interface. The results of these studies will be used as leverage to help scientists control processes for hydrogen storage, biofuel production, and other reactions.

The members of this research team are Christopher Mundy, Roger Rousseau, Greg Schenter, and Shawn Kathmann of Pacific Northwest National Laboratory, Allesandro Durioni of IBM Research-Zurich, and Joost VandeVondele of the University of Zurich.

The INCITE award grants access to supercomputers to model complex processes and analyze large data sets. The team received a total of 12 million hours on two of DOE's Advanced Scientific Computing Research's supercomputers: the Cray XTs at Oak Ridge National Laboratory and the IBM Blue Gene/P at Argonne National Laboratory.

The 12 million hours is a three-fold increase from the 4 million hours the team received from the 2009 INCITE award. "This additional time is a great compliment to the team's research," said Dr. Bruce Garrett, the director of Chemical and Materials Sciences at PNNL. "I could not be happier for my scientists and their collaborators."