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DOE FUNDS DEVELOPMENT OF CHEMISTRY SOFTWARE AT OHIO STATE COLUMBUS, Ohio - Researchers at Ohio State University have been awarded a Department of Energy (DOE) grant to develop software that will help monitor and control the complex chemicals that make up hazardous waste. Russell Pitzer As part of its Scientific Discovery through Advanced Computing (SciDAC) program, the DOE awarded the researchers $255,000 over three years to enhance a computer program called "Columbus." Led by Russell Pitzer, professor of chemistry, the Ohio State group includes Isaiah Shavitt, emeritus professor, and Bruce Bursten, professor and chair of the Department of Chemistry. They will collaborate with researchers at the Stevens Institute of Technology of Hoboken, NJ, Pacific Northwest National Laboratory, and Argonne National Laboratory. "We hope to help researchers better understand the structure of these molecules and their chemical reactions." For the DOE, the software will provide theoretical methods that will help scientists detect whether nuclear waste is leaking from storage tanks, and whether the contaminants inside storage tanks are changing over time. Explaining the behavior of these complex substances requires lengthy and arduous mathematical calculations, Pitzer said. With a solid foundation in relativity theory and quantum mechanics, the Ohio State research group is ideal for the job. "We're one of only a few research groups in the world that are able to do these calculations," he said. The Columbus software may help scientists everywhere better understand substances that contain the very complex heavy elements called actinides, lanthanides, and transition metals. Molecules of these elements often form agents for nuclear medicine and catalysts for industrial processes. "We hope to help researchers better understand the structure of these molecules and their chemical reactions," Pitzer said. For instance, makers of new materials could use the theoretical methods to predict changes in the behavior of the molecules they design. The SciDAC program recently awarded $57 million this fiscal year to advance fundamental research in several areas related to DOE missions, including: climate modeling, fusion energy sciences, chemical sciences, nuclear astrophysics, high energy physics and high performance computing. The Ohio State project is one of 51 projects to receive SciDAC funding. # Contact: Russell Pitzer, (614) 292-7063; Pitzer.3@osu.edu Written by Pam Frost Gorder, (614) 292-9475; Gorder.1@osu.edu