In life, sometimes to get the ball rolling, you need a little nudge. In a chemical reaction, that nudge often comes in the form of a catalyst. A catalyst is an agent that speeds a chemical reaction along, or causes a reaction that otherwise would not have occurred. Platinum, a common catalyst, is used in catalytic converters to remove toxins from exhaust. Improved emissions control requires an understanding of how catalysts behave at their most fundamental atomic level—the nanoscale. 

Jeff Greeley of Argonne National Laboratory leads a team using the supercomputing resources at the Argonne Leadership Computing Facility (ALCF) to study catalytic nanoparticles. Calculating catalysis on particles with as few as one thousand atoms takes several days on the world’s fastest supercomputers. The process is so time intensive and the calculations are so complex, the research would be impossible without leadership-class system like the ALCF’s Blue Gene/P. 

At the ALCF, large-scale, basic science exploration yields significant industrial, societal and economic impact. With access to the world-class computing resources needed to explore the behavior of catalysts at the nanoscale, Greeley and his team are paving the way for improved catalytic system designs with wide-ranging industrial applications.