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INCITE supercomputing grants awarded to 56 projects; sustainable energy to next-gen materials

The US Department of Energy’s Office of Science announced 56 projects aimed at accelerating discovery and innovation to address some of the world’s most challenging scientific questions. The projects will share 5.8 billion core hours on the US’ two most powerful supercomputers dedicated to open science. The diverse projects will advance knowledge in critical areas ranging from sustainable energy technologies to next-generation materials.

Researchers from academia, government research facilities, and industry received computing time through the Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program. The program was created as the primary means of accessing the DOE Leadership Computing Facilities at Argonne and Oak Ridge national laboratories.

The INCITE program issued its first awards in 2004, when three projects received an aggregate five million core hours. Today’s collective allocation of 5.8 billion core hours represents 1,000-fold growth in computational resources provided to award recipients. The average award is more than 85 million core hours—with specific awards of up to several hundred million core hours—on systems capable of quadrillions of calculations per second.

The OLCF’s Titan supercomputer is a 27-petaflop Cray XK7 hybrid system employing both CPUs and energy-efficient, high-performance GPUs in its 18,688 compute nodes. The ALCF’s Mira supercomputer is a 10-petaflop IBM Blue Gene/Q system with 49,152 compute nodes and a power-efficient architecture.

Despite continued upgrades, expansions, and advances in computing power, demand for leadership-class resources such as Mira and Titan continues to exceed availability. Applications for time through the INCITE program once again greatly exceeded the numbers of awards.

Among 2016 INCITE award recipients:

  • Martin Berzins of the University of Utah received 351 million core hours to study ultra super critical coal boilers, leading to improved efficiency and new designs for safer next-generation coal boilers.

  • Jonathan Poggie of Purdue University received 150 million core hours to study turbulent flows as they relate to high-speed aircraft in an effort to make more efficient, safer, high-speed commercial aircraft as well as spacecraft.

  • Jacqueline Chen of Sandia National Laboratories received 96 million core hours to simulate turbulent combustion processes as they relate to fuel-flexible stationary gas turbines and fuel-efficient clean internal combustion engines using biofuels.

  • Thomas Miller of the California Institute of Technology received 40 million core hours to develop safer, more efficient polymer to improve electrolyte materials for lithium ion batteries, and then comparing simulation data with experimental results from synthetic chemistry and chemical engineering experiments.

  • Subramanian Sankaranarayanan and colleagues at Argonne National Laboratory received 40 million core hours to understand, at atomistic and molecular levels, the growth mechanisms and transport phenomena occurring at and across electrochemical interfaces, through the use of large-scale reactive molecular dynamics (MD) simulations. Breakthroughs in the fundamental understanding of these interfaces are urgently needed for the design and development of novel materials for energy applications.

  • Gregory Voth, University of Chicago, received 100 million core hours to investigate charge transport in thin-film ionomers. Electrochemical energy-conversion devices, such as fuel cells, could, in theory, provide continuous power to a wide range of portable, residential, and transportation devices. But performance depends on fuel cell catalyst layers which, problematically, are a potential bottleneck for proton transport. This project extends the understanding of fundamental proton transport processes in thin film ionomers, which are critical components in electrochemical conversion devices.

  • Maria Chan, Argonne National Laboratory, received 50 million core hours o push the accuracy and scalability frontiers on the quantum mechanical calculation of realistic materials, and advance renewable energy technologies by studying surface reactions on transition metal oxides. Molecular reactions on these surfaces are pertinent for high-capacity energy storage, as well as photocatalytic carbon dioxide reduction, which has the potential to turn sunlight directly into fuel.

  • Jeremy Smith, Oak Ridge National Laboratory, received 100 million core hours to to propose to simulate full lignocellulosic biomass systems, consisting of cellulose, lignin and hemicelluloses at both physiological and pretreatment conditions. The understanding derived from this work can support rational strategies for improving the efficiency of the production of biofuels and bioproducts from plant cell wall lignocellulosic biomass via cellulose hydrolysis.


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