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.
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.
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.”
About Berkeley Lab
Founded in 1931 on the belief that the biggest scientific challenges are best addressed by teams, Lawrence Berkeley National Laboratory and its scientists have been recognized with 16 Nobel Prizes. Today, Berkeley Lab researchers develop sustainable energy and environmental solutions, create useful new materials, advance the frontiers of computing, and probe the mysteries of life, matter, and the universe. Scientists from around the world rely on the Lab’s facilities for their own discovery science. Berkeley Lab is a multiprogram national laboratory, managed by the University of California for the U.S. Department of Energy’s Office of Science.
DOE’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time. For more information, please visit energy.gov/science.