New Computational Capabilities Will Lead to More Efficient Power for Ships and Tougher, Lighter-Weight Materials

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 also has the theoretical diversity of the participating faculty, whose research spans important sub areas of modern theoretical and computational chemistry, including structure, dynamics, and statistical mechanics. Finally, the university is the home to the Minnesota Supercomputing Institute, the leading academic supercomputing research program in the world, whose inception dates back 25 years to the first Cray computer. Minnesota Supercomputing Institute currently utilizes IBM supercomputers and SGI supercomputers based on Intel chips.

"As the complexity of scientific models increases, computational progress is often best advanced by the collaboration of individuals with widely differing backgrounds," said U of M chemistry professor Donald Truhlar, the principal investigator for the project. "Combining our expertise with that of PNNL produces a team that should greatly advance our ability to predict the outcomes of chemical reactions and design processes that control chemical transformations more specifically than in the past. We will integrate our tools for this purpose into a software suite that can be used by scientists worldwide for fundamental advances in computer-based molecular design."

"This is the first computationally-based contract award PNNL has received from ONR," said Bruce Garrett, associate director for molecular interactions & transformations. "It highlights the strength of computational science at PNNL and we're excited at the opportunity it presents to significantly advance the state of the art in computational chemical dynamics."

PNNL has extensive experience in simulations involving liquids and solids, or condensed-phase systems, including reaction kinetics and electron transfer processes, both of which include studying the speed of molecular and chemical processes. PNNL has also developed high performance chemistry software called NWChem that is publicly available and used by more than 1,000 government, industry and university users. Garrett notes all of this experience will be necessary in pursuing more in-depth research into chemical dynamics and, ultimately, in understanding how energy is used when deposited into a system. PNNL also houses the Molecular Sciences Computing Facility; its supercomputer is currently ranked among the top 20 fastest and most powerful in the world and is used by researchers from around the globe for running complex calculations.

U of M and PNNL will receive a combined total of $600,000 per year for the next three and a half years, with an option for an additional year and a half.

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