The projects, selected competitively based on their potential to advance scientific discovery, were awarded the supercomputer time through the U.S. Department of Energy (DOE) Innovative and Novel Computational Impact on Theory and Experiment (INCITE) programme. Four of the projects are new, and one is a renewal.

Paul Fischer, a senior computational scientist, was awarded 30 million hours on Argonne's Blue Gene/P as well as additional time at Oak Ridge National Laboratory to conduct simulation and analysis of fast neutron reactors. Paul Fischer and his colleagues will study open questions concerning the thermal-hydraulic performance - that is, the pressure drop and mixing induced by the coolant flow - in these next-generation reactors. Thermal-hydraulic performance issues figure prominently in understanding how to design a "closed" nuclear fuel cycle that reduces the burden of geological disposal of nuclear spent fuel. "Advanced simulation is viewed as critical in bringing fast reactor technology to fruition in an economic and timely manner", stated Paul Fischer.

Andrew Binkowski, a structural biologist, will lead an Argonne team in a study of protein-ligand binding interactions. Andrew Binkowski and his team will use the 25 million hours of computer time awarded on the Blue Gene/P to apply the most advanced methods in biomolecular simulations and analysis to further understanding of human health and disease. "A major obstacle to accurate biomolecular modelling is the number of approximations necessary to reduce the complexity of the system. Using the BlueGene/P will allow us to relax these constraints and perform calculations in a matter of hours that would previously have taken years", stated Andrew Binkowski.

The team will also evaluate and validate the predictive power of bimolecular simulations through collaboration with the Center for Structural Genomics of Infectious Diseases.

Jeff Greeley, a materials scientist, was awarded 10 million hours of supercomputing time on Argonne's Blue Gene/P to investigate materials at the nanoscale. (A nanometer is one billionth of a meter). Jeff Greeley will lead a collaboration to understand the electronic and chemical properties of metal particles across the nanoscale regime. "We expect insights gained from having access to Argonne's supercomputing resources to open significant new opportunities for manipulating and selecting nanoparticles for groundbreaking technological applications", Jeff Greeley stated.

Ewing ("Rusty") Lusk, director of Argonne's Mathematics and Computer Science Division, was awarded 5 million processor hours on the Blue Gene/P to improve the performance and productivity of key system software components. Ewing Lusk will head a team investigating message-passing libraries, parallel input/output, data visualization and operating systems on the leadership-class computer systems. "Through rigorous experimentation, analysis and design cycles, we hope to dramatically enhance the capabilities of these systems", stated Ewing Lusk.

Andrew Siegel, a computational scientist and leader of Argonne's nuclear simulation activities, was awarded 10 million hours to continue his numerical experiments of "thermal striping" - temperature fluctuations generated by the mixing of flows in sodium-cooled fast reactors. Andrew Siegel is collaborating with Argonne's nuclear engineers to study these fluctuations, which can cause components to crack.

"Traditionally, designers have relied on data from instrumented experiments, but this data is expensive and difficult to collect", stated Andrew Siegel. "Computation has also been used, but with reduced models that greatly limit predictability. With the INCITE resources, we can carry out the first detailed numerical experiments of thermal striping on realistic reactor geometries."