Physcial Sciences Division
Staff Awards & Honors

January 2008

Scientists Receive INCITE Award to Shed Light on Complex Reactions

Pacific Northwest National Laboratory's Christopher Mundy, Roger Rousseau, Greg Schenter, and Shawn Kathmann and IBM Research-Zurich's Alessandro Curioni were  selected for a U.S. Department of Energy Office of Science INCITE award. This competitive award provides access to some of the world's most powerful supercomputers to model complex processes and analyze large data sets.

The team received a total of 1.5 million hours on DOE's Advanced Scientific Computing Research's IBM Blue Gene/P at Argonne National Laboratory and the Cray XT4 at Oak Ridge National Laboratory. On these computers, they will run calculations to explore the fundamental chemical physics of chemical reactions in  complex solutions and at their interfaces.

The models the team use accurately portray reactions under real-world conditions using a combination of statistical and quantum mechanical methods. This integration of methodologies will require the processing power and speed of supercomputers.  Standard desktop systems are simply incapable of running the proposed calculations to a timely completion.

"We are very fortunate to have received this award," said principal investigator Mundy.

The insights gained from these models may aid in our fundamental understanding of molecular interactions applied to materials to store hydrogen, a potential fossil fuel alternative. In addition, this new information may help scientists and engineers design better chemical processes and catalysts, which increase the speed and efficiency of important chemical reactions.

In addition, other teams including PNNL researchers received INCITE awards. PNNL's Bruce Palmer and Karen Schuchardt are part of the team working to simulate global cloudiness, Steve Ghan is a key contributor to the climate-science computational end station development team, and Glenn Hammond is part of the team modeling reactive flows in porous media.