Computing Tools Speed Search for New Porous Materials
UC and Berkeley Lab Researchers Team up to Identify Synthetic Materials Key to Energy, Chemical Applications
November 14, 2011
A team of researchers from Lawrence Berkeley National Laboratory and the University of California at Berkeley are building a suite of computational tools to help in the search for new porous materials. These synthetically created materials can play key roles in physical and chemical processes, including petroleum refinement, water softening and in separations. One class, known as zeolites, has a commercial impact of about $350 billion annually.
Berkeley Lab researchers Maciej Haranczyk (left), Chris Rycroft (center) and James Sethian (right) created a suite of computing tools that speed the identication of synthetic porous materials used in energy production, separation membranes and other industrial and scientific applications.
The properties of porous materials can be better understood by studying the voids within—the empty spaces inside the materials—where their building blocks are exposed to penetrating guest molecules. But finding the right new materials can require researchers to investigate millions of structures, which can’t be done manually.
Examples of periodic unit cells of zeolites, with oxygen and silica atoms shown in red and tan, respectively. Isosurfaces (green) represent the boundary of void spaces accessible to a probe molecule, with lighter green denoting the inside of pores. (Select image to enlarge.)
In an article published in the October 2011 issue of SIAM News, chemist Maciej Haranczyk and applied mathematicians Chris Rycroft and James Sethian describe the suite of tools theycreated to speed up the evaluation of new materials. SIAM News is the monthly newsmagazine of the Society for Industrial and Applied Mathematics.
“We have used these tools to perform high-throughput analysis of millions of materials and to determine the accessibility of their void spaces to guest molecules,” the authors wrote. “The tools capitalize on a host of state-of-the-art advances in mathematics, computational algorithms and hardware and software breakthroughs in high-performance computing, in particular parallel processing on multicore CPUs and GPUs.”
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The Computing Sciences Area at Lawrence Berkeley National Laboratory(Berkeley Lab) provides the computing and networking resources and expertise critical to advancing Department of Energy Office of Science (DOE-SC) research missions: developing new energy sources, improving energy efficiency, developing new materials, and increasing our understanding of ourselves, our world, and our universe. ESnet, the Energy Sciences Network, provides the high-bandwidth, reliable connections that link scientists at 40 DOE research sites to each other and to experimental facilities and supercomputing centers around the country. The National Energy Research Scientific Computing Center (NERSC) powers the discoveries of 7,000-plus scientists at national laboratories and universities. NERSC and ESnet are both Department of Energy Office of Science National User Facilities. The Computational Research Division (CRD) conducts research and development in mathematical modeling and simulation, algorithm design, data storage, management and analysis, computer system architecture and high-performance software implementation.
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