Project Highlights

	Research Findings Offer Insight into Parkinson's Disease A research team from the San Diego Supercomputer Center at University of California—San Diego recently proposed and elucidated the molecular mechanism of Parkinson's disease progression. Processor-hour allocations from the INCITE program enabled the team to perform complex calculations for the research on high-performance Blue Gene/L computers at the ALCF and the San Diego Supercomputer Center.

	Researchers Delve Deeply into Liquid Water Structure with Blue Gene/L Although the structure of water has been probed for more than 100 years, scientists still can’t agree on its electronic structure and detailed atomic structure. Using an INCITE allocation, a team of researchers led by a chemistry professor at the University of California turned to computational modeling for the answer.

	Blue Gene/L Helps Improve Quality of Protein Structure Predictions Aided by the Blue Gene/L supercomputer, University of Washington researchers are able to sample a substantially larger pool of conformations—about two to three orders of magnitude greater than was previously possible. They have sampled closer to near-native conformations, resulting in an overall improvement in the quality of their predictions.

	High-Resolution Fluid Dynamics, Heat Transfer Simulations Offer First Step towards Petascale Simulations Proposed advanced burner reactor (ABR) designs call for liquid-metal-cooled cores comprising thousands of fuel pins that are helically wrapped with wire. In addition to maintaining the proper pin spacing, the wire wrap serves to promote coolant mixing between pins and thereby leads to a more uniform temperature distribution. High-resolution fluid dynamics and heat transfer simulations are a first step towards high-fidelity petascale simulations of the reactor thermal distribution that will ultimately lead to improved ABR economy and safety.

	Improving Aircraft Engine Combustor Simulations A Pratt & Whitney team is developing improved aircraft engine combustor simulations to enable reduced emissions and improved operability.

	Exploring the Molecular Mechanisms of Bubble Formation Procter & Gamble is investigating the molecular mechanisms of surfactant-assisted bubble formation.

	Investigating the Voltage-Gating Mechanism of Membrane Ion Channels Researchers at Argonne and The University of Chicago are investigating the voltage-gating mechanism of membrane ion channels in order to understand how the membrane-associated molecular protein-machines are able to carry out their functions.

	Predicting Structures of Biologically Important Proteins University of Washington researchers are accurately predicting structures of biologically important proteins; engineering novel protein-protein interactions and protein-based inhibitors, which would be a significant step towards development of novel therapeutics; and designing catalysts of carbamate hydrolysis with applications in contaminated soil bio-remediation.

	Conducting Validation of Type Ia Supernovae Researchers from The University of Chicago's ASC/Alliance Flash Center are conducting the first rigorous, systematic validation of four current models of the type Ia supernovae and determining whether Rayleigh-Taylor-driven turbulent nuclear burning occurs primarily at large scales or small scales; and at what physical conditions the transition from the flamelet burning regime distributed burning regime takes place.

	Designing Novel Nanostructured Hydrogen Storage Materials Northwestern University research is focusing on rationally designing novel nanostructured hydrogen storage materials with fast (de)hydrogenation kinetics and favorable thermodynamics.

	Understanding How a Mature Star Creates Carbon-12 Nuclei Oak Ridge National Laboratory researchers are calculating structural and reaction properties of light- and medium-mass nuclei into the iron region from the complex two- and three-nucleon forces among protons and neutrons, potentially providing an understanding from first principles to triple-alpha burning – the process by which a mature star creates carbon-12 nuclei from helium-4 nuclei and the structure of exotic nuclei with many more neutrons than protons.

	High Energy and Nuclear Physics to Benefit from Gauge Configurations Researchers from the University of California-Santa Barbara are generating gauge configurations with up, down and strange quarks on sufficiently fine-grained lattices that have sufficiently small up and down quark masses in order to enable the extrapolation of key quantities of the chiral and continuum limits. The gauge configurations will be used to determine a wide range of physical quantities that are important to high energy and nuclear physics research.

	Preparing for Future Computer Systems with 10 Million CPUs Sandia National Laboratories researchers are scaling the Plan 9 distributed operating system on Blue Gene/P, measuring the performance of applications of interest, and testing all aspects of the operating system's environment in preparation for future computer systems with 10 million central processing units.

	Developing the Next Generation Community Climate System Model Researchers from the National Center for Atmospheric Research are working with a large community of scientists to develop and use the next generation of DOE and National Science Foundation's Community Climate System Model.

	Gaining a New Understanding of Chemical Reactions in Solutions and at Interfaces Pacific Northwest National Laboratory researchers are developing a new understanding of chemical reactions in solutions and at interfaces, especially in the area of hydrogen storage and catalysis in order to establish a protocol for the application of high-performance computing to current and future Grand Challenges in the chemical sciences.

	Gaining Insight into Turbulence Researchers from Princeton University and the Princeton Plasma Physics Laboratory are gaining a better understanding of turbulence as a primary mechanism by which particles and energy diffuse across the confining magnetic field in toroidal fusion systems. Results from these studies may have direct relevance to the future performance of the international burning plasma experiment called ITER.

	Applying LES to Computation of Flow within a Helicopter Turbine Chamber Researchers from the European Centre for Research and Advanced Training in Scientific Computation are working on a first-time application of a new simulation method – called Large Eddy Simulation – to the computation of the unsteady reacting flow within a complete helicopter turbine chamber.

	Conducting Numerical Experiments of Thermal Striping in Sodium-Cooled Fast Reactors Argonne National Laboratory researchers are conducting detailed numerical experiments of thermal striping in sodium-cooled fast reactors. Designers of the Advanced Recycle Reactor will use the project's results to better understand the physics of jet mixing in reactor vessels, leading to more optimal designs for future facilities.

	Studying the Flow of Dense Suspensions and Colloidal Systems National Institute of Standards and Technology researchers are studying the flow of dense suspensions and related colloidal systems composed of rigid bodies, with and without interparticle interactions, having a wide range of size and shape, and under a variety of flow conditions, such as shear and around obstacles.

	Simulating Heart Rhythm Disorders Gene Network Sciences researchers are simulating potentially dangerous rhythm disorders of the heart that will provide greater insight into these disorders and an opportunity to test ideas for how to prevent or treat them.

	Developing Performance Tools and Methods for Leadership-Class Computing Systems Led by Oak Ridge National Laboratory, a multi-institutional consortium of computer scientists is investigating the performance characteristics of leadership-class computing systems and developing performance tools and methodologies for these systems. These data and tools will enable computational scientists and system administrators to use leadership-class computer systems more effectively and help them prepare to use the next generation petascale systems, accelerating the achievement of the INCITE science goals.