A joint project between researchers from the University of Minnesota, Rice University, and Argonne National Laboratory has identified a set of promising new zeolites, materials used in the refining of ethanol and petrochemicals. Zeolites are molecules which enable the processing of crude feedstock to a more refined product. With more than 200 known, and hundreds of thousands predicted, the research needed to evaluate all possible zeolites is unattainable. But with the aid of a supercomputer the team was able to identify those unique zeolites which could be a benefit to the refining industry. “Using a supercomputer at Argonne National Laboratory, we are able to use our computer simulations to compress decades of research in the lab into a total of about a day’s worth of computing,” said lead researcher Ilja Siepmann, a University of Minnesota chemistry professor and director of the U.S. Department of Energy-funded Nanoporous Materials Genome Center based in Minnesota. By using serious computing power, efficient computer algorithms, and accurate descriptions of the molecular interactions the team found a group of all-silica zeolites which could greatly improve ethanol purification. The also identified zeolite frameworks that could improve the upgrading of petroleum compounds to higher-value lubricant and diesel products.
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