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'Chemical dynamic' duo aids Navy

RICHLAND, Wash. A new research effort is addressing 21st century energy needs of the U.S. Navy in a thoroughly modern way on the computer. The research to develop new computational capabilities ultimately will lead to more efficient electric power for ships and tougher, lighter-weight materials. It will also help the Navy use energy resources more efficiently.

The University of Minnesota and the Department of Energy's Pacific Northwest National Laboratory are conducting the research, which specifically seeks to better understand and predict the motion of molecules, or chemical dynamics, for the Office of Naval Research. This fundamental understanding is the basis for technology innovations that will create, manage and control energy in the Navy's all-electric ship, and control the design of new materials for future naval systems.

The solutions won't be found in a chemistry lab, but rather in a computer lab. The partners will take advantage of advances in molecular theories, computer algorithms, and computer power to develop a software suite. The suite will provide simulations and accurate calculations of chemical properties that can be applied to complex chemical systems to understand how the motions and reactions of molecules can be manipulated to control complex chemical processes.

The areas of particular emphasis in the project are electrochemistry and charge transport, which has particular relevance to battery design, heterogeneous catalysis, which is of particular importance for tailoring chemical transformations, and photochemistry, which offers new possibilities for controlling reaction pathways.

U of M brings four key strengths to this project. One is a history of developing software that can be used to tackle diverse problems. Another is the theoretical expertise to develop new algorithms for use in these programs, especially algorithms designed to take advantage of supercomputing capabilities. U of M
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Contact: Andrea Turner
andrea.turner@pnl.gov
509-375-3893
DOE/Pacific Northwest National Laboratory
29-Mar-2005


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