SUMMARY OF WORKSHOP

In assessing the DOE needs and opportunities for molecular-level research, the working groups found it useful to divide them into four broad classes: the development of new experimental techniques to probe the composition and structure of buried interfaces, the establishment of relationships between the structure and function(s) of such interfaces, the exploitation of advances in computational technology for the presentation and analysis of data, and the development of theoretical models linking molecular-level data with macroscopic-level phenomena. Highlights of the working groups' recommendations in each of these four areas are summarized in this section.

Major contributions of physical science research to DOE applications programs include the invention and development of new experimental probes of composition, structure, and dynamics. Examples of important existing techniques include x-ray crystallography, nuclear magnetic resonance (NMR), optical and electron-beam microscopy, Auger and x-ray photoelectron spectroscopy, and laser pulse-probe techniques based on either Raman or transient absorption spectroscopy. Important opportunities include the molecular-level imaging of living cells and the high-sensitivity in situ spectroscopy of interfaces of interest in both the study of composites and the modeling of environmental processes. New techniques that appear particularly promising are scanning tunneling microscopy (STM) and interface imaging via the exploitation of nonlinear optical phenomena. A major emerging frontier is the study of dynamic processes at interfaces. These can either be used as vehicles for interface characterization (e.g., via the observation of characteristic atomic vibrations) or as important phenomena in their own right in the fabrication and function of interfaces in multicomponent systems.

In addition to a characterization of the composition and structure of interfaces, the utilization of molecular-level information in DOE applications requires an assessment of the relationship between such information and the properties (1.e., functions) of these interfaces. Examples include establishment of the role between protein structure and function, the influence of interfaces on the mechanical properties of composites, and the catalytic

effects of trace impurities on environmentally important chemical transformations in soils or aerosols. Studies of the dynamic behavior of molecules at interfaces are particularly important in this context. The demonstration of such relationships requires a felicitous combination of theory and experimental measurement that transcends disciplinary boundaries. Therefore, the working groups recommended that this task be pursued by interdisciplinary teams encompassing efforts from the molecular level to the field level, working together to establish the pertinence of molecular-level processes to field-level phenomena. Molecular-level research is an indispensible part of such an effort, but it must be pursued in concert with more global field-scale research.

A major ingredient of the modern technical scene is the rapidly dropping cost and increasing functionality of computational devices. The working groups suggest that the timely implementation of such capabilities for image processing, real-time data analysis and process control, and the construction of linked microscopic-macroscopic hierarchies of models afford the possibility of quantum leaps in the ability of the DOE to construct quantitative, verified models of the host of biological and environmental phenomena (e.g., biological effects of radiation, toxic waste transport and transformation, and energy flows in the atmosphere) which directly affect its production and regulatory missions. Such implementation also can exert a major impact on the materials options available for the production, conversion, and utilization of energy. One working group envisages a "materials by design" effort in which theoretical models of the atomic geometry and electronic structure of homogeneous materials are combined with modern computing facilities to design composite materials of prescribed properties. Indeed, such already is the case in the design of advanced electronic devices like high electron mobility transistors (Collins 1986). The expansion and diversification of such efforts could have a major impact on U.S. industrial competitiveness by virtue of rendering the fruits of U.S. excellence in basic science directly accessible to its product designers.

Computer technology alone, however, is not enough to ensure the linkage between molecular-level processes and macroscopic-level phenomena. Intellectual invention and innovation also are required. Opportunities include the construction of models describing the functional implementation of genetic

information, the description of the intricate feedback systems characteristic of repair and regulatory functions in living systems, the prediction of the mechanical and electrical properties of composites, and the development of linked hierarchical models relating molecular-level information to the transport and transformation pathways characteristic of field-level environmental phenomena. Thus, new theories of complex phenomena embodying multiple time and space scales are required to render molecular-level experimental data pertinent to field-level DOE applications.

The working groups concluded therefore, that a variety of promising opportunities exist for the systematic understanding of molecular-level processes which underlie DOE programs in health, environment, and materials. They further noted that recent advances in computer and communications technologies enable novel institutional approaches to the acquisition of this understanding in a context that renders it directly pertinent to the applications programs. Therefore, the initiation of a broadly based molecular science research effort to serve as a link between university-based fundamental research and nationallaboratory-based applications programs would be a timely response to these research opportunities and technological advances. Properly planned and managed, such an effort could serve as a model for integrating the fruits of U.S. excellence in basic research into the solution of the health and environmental problems associ..ed with the production and utilization of energy in the United States during the twenty-first century.

PANEL 1 DISCUSSION

Mr. BRUCE. Thank you, Dr. Wiley. If I might just ask a few questions and then we will go around. Dr. Zucker, I understand that the High Flux Isotope Reactor is going to be operating at about 85 percent of full power. How does this affect the usefulness of the reactor, particularly as it relates to user activities and isotope production activities?

Dr. ZUCKER. The user activities will just have to be slowed down by about 15 percent and flows directly with the power. The isotope production facilities are for producing heavy elements, and we have devised methods to work around that 15 percent while producing things at the full rate. Other isotopes, medically-important isotopes will go about 15 percent loss.

Mr. BRUCE. They will be back at full power, when?

Dr. ZUCKER. They will not be back at full power ever. We are going to start off with low power and run the reactor at 85 percent. In 1997 we will have a new reactor.

Mr. BRUCE. The x-ray lithography initiative, can you comment on how well that is coordinated between the various participants, DOE, and DOD? The Congressional intent was to enhance U.S. semiconductor component markets within four to five years.

Are you going to be able to do that with the kind of cooperation that you see will be needed?

Dr. ZUCKER. Well, I think we have good cooperation between the National Laboratories. We have good cooperation between us and industry, the Oak Ridge National Laboratory and industry. Several industries are coming to the Laboratory to use our surface modification facilities. We have good connections with Sematech, sort of a center of this thing, the semiconductor-industry, research effort.

Sematech, of course, is funded by the Defense Department funds as well as private funding. I would say that everybody is working very hard to make this a unified effort. Like most things that deal with multi-institutional arrangements, there is room for improvement.

I think you better watch it.

Mr. BRUCE. Are we going to be able to make our intended date of four or five years for improvement?

Dr. ZUCKER. I don't really know. I mean, it is clear that we are making improvements as we go along. We have developed things already in the last year at Oak Ridge which should lead to an improvement. The Laboratories, at least Oak Ridge, is not at the point where these things are turned into devices. We provide the tools.

We are particularly effective, I believe, in developing masks, submicron masks are a very important part of the whole enterprise. We are providing leadership for that activity. We will have those developed but the question is can industry use it. I don't believe that anybody from Sandia is testifying here.

Mr. BRUCE. Dr. Hartley will be testifying.

Dr. ZUCKER. Oh, yes.

Mr. BRUCE. Will we beat the Japanese to the marketplace?

Dr. ZUCKER. You have to ask him that. He has a facility that I have seen that I believe is just fantastic. It can beat anybody. It's the cleanest and most modern facility that exists.

Mr. BRUCE. Thank you, Dr. Zucker. Dr. Schriesheim, I am going to defer at the appropriate time to recognized Mr. Fawell, since the facility is in his District and let him lead off questioning you. The same thing, Dr. Wiley, we will wait until Mr. Morrison is recognized at the appropriate time to ask about your facility located in his District.

We will let you guys off the hook. They actually asked me to let them ask the real tough questions. With that, we will go to Mr. Morrison for questions.

Mr. MORRISON. Thank you, Mr. Chairman. I am always delighted to ask questions about the Molecular Science Research Center. Dr. Wiley, you talk about small science and perhaps a little more thorough discussion of that is in order. This Subcommittee wrestles with big science, I guess, using your terms.

Do I take it that small science is someone that has an idea that could be perhaps applicable in today's marketplace or is on the verge of a breakthrough in development in competition with the rest of the world; is that what we mean by small science?

Dr. WILEY. That could be included. We could say that usually most of the ideas that come out of small science in the invention scale have some commercial applicability, a large fraction of it does. I think what I am meaning here in terms of small science is to distinguish between science of high energy physics and particle physics, astronomy, NASA, big major programs as compared to the work of a condensed matter physicist who works in his laboratory at Harvard, Yale or in our laboratories looking at the surface of materials using frontier level equipment that will result in a publication that has two or three people on it as opposed to high energy physics publication where you might have as many as 100 people working on the same subject and publishing a paper.

Mr. MORRISON. We are very interested in the things that spinoff the transfer of technology. It appears to me that the molecular science user facility that you have in mind, the commons if we can go back to the previous panel, is very much needed. In fact, it could provide a number of answers that we have been discussing on this Subcommittee.

Obviously, you believe enough in this project that you have invested some funds. Could you reveal to us what your investment has been in this concept over the last couple of years?

Dr. WILEY. Over the last couple of years, Congressman, I think that we probably invested upwards of $6 million developing the concept and forming the national committees and review committees and advisory groups, as well as making some investments in starting up what we are calling a structure-function laboratory or looking at macromolecules.

We have made some space in the owned facilities at the Pacific Northwest Laboratory, where we have some of these activities going on already. So, it's about a little over $6 million. By the end of this year, we will probably be at $8 million.

Mr. MORRISON. You expect by sometime later this year, 1988, that the design will be completed utilizing these dollars?