R&D Integration and Partnerships

Modeling Molecules to Make Things
Aiding Environmental Decision Makers

Molecular simulation of sodium and chloride ions (red and yellow spheres) dissolved in supercritical water (green spheres), a high-temperature, high-pressure, fluid state of water that makes a salt (such as sodium chloride) much less soluble than it is in normal liquid water. Understanding this phenomenon may aid the design of processes for destroying organic wastes using supercritical water as the solvent.

To get more bang for the buck, we are integrating our internal research activities and setting up partnerships with external research organizations. In these ways, we can leverage and broaden our science and technology programs.

Research and development (R&D) integration is achieved through coordinated program planning, co-location of basic and applied programs within research divisions, and interdisciplinary teaming in mission areas. Each ORNL core competency represents an integration of as many as a dozen major R&D programs ranging from basic research through applications and technology transfer.

R&D partnerships with universities, industry, and other government laboratories strengthen and extend Laboratory programs while making more efficient use of technical resources and facilities. These partnerships include research collaborations, guest scientists and personnel exchanges, shared access to unique facilities, cooperative agreements with industry, and special relationships with other DOE facilities (including the Oak Ridge Y-12 Plant and K-25 Site), the University of Tennessee at Knoxville (UTK), the Tennessee Valley Authority (TVA), and other institutions.

In recent years, R&D partnerships at ORNL have significantly increased. Approximately 35% of ORNL research publications now include authors from other institutions, up from 20% five years ago. The number of guest scientists who perform research at the Laboratory has nearly doubled in 5 years. We host more than 2000 university and 1500 industry researchers per year. We maintain particularly close ties with UTK; through cooperative arrangements such as the ORNL/UT Science Alliance, more than 100 UTK faculty and graduate students perform research annually at ORNL. More than 160 CRADAs have been executed since 1990, representing $170 million in cooperative research with our industrial partners.

Creating Products By Modeling Molecules

ORNL has two world-class capabilities that could make a world of difference to industry. We can now model molecules, using powerful parallel computers. We have long been able to scatter neutrons from a target in our HFIR to probe a material's structure. Combining these capabilities, we can get for the first time a coherent picture of molecules or molecular-level processes responsible for properties such as unusual strength or the ability to fight disease.

What's in it for industry? We can help design a synthetic motor oil that will still work when lubricating superhot surfaces in highly efficient engines. We can develop improved computer codes to model enzymes produced by defective genes and design drugs to block these enzymes' harmful effects. Other benefits of molecular simulations may be designs for agents to cleanse polluted water and for environmentally friendly industrial solvents.

Unlocking the subtle mysteries of molecular processes is the key to creating and improving products and processes. Results of neutron scattering experiments have long been relied upon to verify indirectly theories about molecular-level processes. Computers, although useful for modeling atoms and small molecules, lacked the power to simulate large molecules (e.g., polymers) and or complex processes involving many molecules on a scale useful to industry.

Through the new Joint Institute for Molecular-Based
Engineering and Science, ORNL and UTK
will combine molecular-level computation
with neutron scattering results to help
industry design better products.

Using the Intel Paragon XP/S 150 supercomputer and the special codes we've developed, we can model complex molecular systems of importance to industry. We start with first principles, entering data about atoms and basic molecular interactions. By predicting a new material's properties, perhaps even before the material has been created, we can help industry develop and test new products more quickly and efficiently.

We are studying various properties of natural and synthetic materials at a level of detail previously unimaginable. We plan to develop improved codes to aid in drug design and evaluate etching and coating processes for producing microchips.

Thanks to supercomputers, computation has been elevated to equal status with theory and experiment. Thus, ORNL and the UTK have created the Joint Institute for Molecular-Based Engineering and Science (JIMBES). Combining molecular-level computation with results of neutron and X-ray scattering at ORNL, JIMBES offers a new approach to product development for the world.

The research was supported by ORNL's Laboratory Directed R&D Program.

Center's Tools Aid Environmental Decision Makers

A proposal is made to construct a county landfill near your home. You call a county commissioner and ask if drainage from the proposed landfill would pose a health hazard to your family. You may have identified a complex environmental problem.

ORNL is playing a major role in helping to solve complex environmental problems at local, state, and regional levels as part of the newly established National Center for Environmental Decision Making Research. This center can help decision makers identify an acceptable landfill site by imparting information on successfully used tools and lessons learned in similar situations elsewhere.

To direct the center, the National Science Foundation selected the Joint Institute for Energy and Environment (JIEE), a collaborative research institute involving staff from ORNL, TVA, and UTK, which administers the center. Milton Russell, director of JIEE, professor of economics at UTK, and a collaborating scientist at ORNL, is the center's director. ORNL's Robb Turner is deputy director.

The center assembles specialists who provide decision makers nationwide with the information, techniques, and processes they need to effectively and fairly solve environmental problems. These specialists analyze processes that influence environmental decisions and present the results in a form useful to decision makers. They glean lessons from case studies involving environmental decision making that may apply to other environmental issues. They develop a "toolkit" to guide environmental decision makers facing different situations. They are creating a national source of databases and other information that will be available on the World Wide Web. The center interacts with citizens, leaders in industry, and government decision makers through an outreach program that includes workshops, publications, electronic media, residency programs, conferences, and seminars.

The center should help local officials make
wiser and fairer decisions.

The rationale for the center is that state and local officials and citizens are increasingly being asked to render decisions on difficult environmental issues requiring analysis and information not always readily available. The center's work should result in simpler, faster, and less costly techniques to help local officials make wiser and fairer decisions.

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