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CHAPTER VII Resources for Basic Research in the Chemical Sciences INTRODUCTION The understandings that follow from basic research in chemistry open new options for addressing societal needs. The benefits may be recognized and realized within only a few years, or they might not come to fruition until decades after the most crucial discoveries. This range of time horizons explains, in part, why research in chemistry is conducted in the United States in various arenas, industrial laboratories, private (not-for-profit) laboratories, national and other federal laboratories, and in our university and college laboratories. Progressively through this sequence, research tends to be increasingly directed toward the fundamental understanding of nature and less practical or goal- oriented. This trend reveals the fact that in the United States, the frontiers of chemistry are primarily explored and expanded in our research universities. This characteristic contrasts with the organization of fundamental research abroad, as witnessed by the considerable dependence upon the Max Planck Institutes in Germany, the CARS Laboratories in France, and the Academy Institutes in the Soviet Union. The U.S. system has the enormous advantage that it strongly couples the basic research function to the education of the next generation of scientists. Thus it continuously renews our pool of scientific personnel with young scientists whose thesis work has probed the edges of our knowledge. BASIC CHEMICAL RESEARCH IN INDUSTRY Because of the clear potentiality for short-term payofffrom chemical research, the chemical industry invests heavily in its own in-house research. In 1982, the Chemical and Allied Products industries invested about $4.2B in corporate research and development, of which about $380M might be classified as basic research. These statistics implicitly confirm a major thesis of this report, that 288

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES research in chemistry pays oh in future processes and products used by society. They also show that industrial laboratories furnish an important locus of chemical research. Excellent fundamental research is conducted in this arena but, by and large, attention tends to be focussed on programs that offer prospect for marketable products within a fairly short time, and most of these programs must be proprietary. Scientists in industrial laboratories depend upon and draw from a reservoir ot fundamental knowledge constantly renewed and expanded by university-based research. Industries also rely upon a stream of talented young scientists entering the field and bringing immediate familiarity with the latest discover- ies, the recent scientific literature, and the newest instruments and scientific techniques. As tangible evidence of industry's recognition of these dependen- cies, the chemical industries furnish direct support to university research in amounts estimated to be about $10M to chemistry departments and $10M to departments of chemical engineering in 1983. While this is only a modest fraction of the resources needed to maintain international research leadership for U.S. chemistry, it is an extremely important source of support. Industrial support of university research provides communication and coupling between industrial and academic scientists that facilitate movement of new discoveries into the industrial laboratories where applications can be developed. At the same time it can influence beneficially the graduate educational process, and it gives industry some opportunity to influence the university research agenda. Efforts are being made to strengthen this coupling (e.g., through the Council for Chemical Research) and to increase the amount of this support. A realistic appraisal suggests that industrial support might be as much as double its current amount. Tax incentives to encourage such gains should be explored. It is recommender! that new mechanisms and new incentives be sought for developing stronger links between industrial and academic research and for increasing industrial support for fundamental chemical sciences research conducted in universities. The most fundamental and adventurous research will remain a modest, though vital, component of industrial research because the likelihood for payoff is too uncertain and the time horizon for application is too remote. Yet, the most fundamental chemical discoveries can offer the most far-reaching benefits to society, most often in directions that could not have been foreseen. This "high-risk," "blue sky" research ultimately furnishes the intellectual basis for our cultural ethos and our technological competitiveness. Hence it is an appropriate place for public investment. it explains and justifies the consider- able federal investment in support of scientific research at the national laboratories and at the nation's university laboratories. Total federal obligations for basic research in chemistry were $349M in fiscal year 1983. When corrected for inflation, this represents a 10.9 percent increase over the federal investment 10 years earlier. During that same period, the sum 289

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290 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES (corrected for inflation to 1972 S's) - c~ 0$100B - - He S $50B o PETROLEUM and COAL /~< - 1 Ul1LM 1UAL PRODUCTS MACH I NERY D/7 \~` MOTOR ...... VEH ICLES 972 1 974 1 976 1 978 1 980 1 982 YEA R REAL GROWTH FOR CHEMISTRY-BASED INDUSTRIES of the chemistry-based petro- leum, coal, and chemical industries increased in in- flation-corrected business vol- ume by more than a factor of two, while machinery deliver- ies were increasing by only 30 percent and automobile deliv- eries were 20 percent below 1972 levels. (All figures cor- rected for inflation.) Equally important, the in- ternational balance of trade for chemical products has steadily remained positive. It has risen from $1.4B in 1965 to about $12B in 1981, second only to machinery. Thus our chemistry-based industries are key to our overall eco- nomic well-being, and their future must be assured. While the FY 1983 federal obligation of $349M for chemistry research may seem a large sum, it is well within bounds defined by federal obligations for other physical sciences that depend upon sophisticated instrumentation (see Table VIl-1), which compares federal funding for chemistry novice and astronomy over the 10-year period 1973 to 1983. ~ 7 ~A/ __ _~ ~ The parenthetical numbers, corrected with GNP deflators to 1973 dollars, show that while real growth in chemistry funding was Il percent, physics funding grew 20 percent and astronomy funding 44 percent. At least one criterion by which these figures can be judged is their appropriateness to the need for talented young people in the nation's industries. Thus if one divides the federal obligations (in FY 1983 dollars) by the number of scientists employed in industry, this "normalized" annual investment in chemistry amounts to $4K per year per employed chemist. This is 16-fold less than the comparable investment in physics and astronomy (taken together because there are no separate data on the use of astronomers in industry). A related "normalization" can be based on the number of Ph.D. degrees granted per year. In 1983, about 1700 chemistry Ph.D. degrees were conferred, so the annual investment per Ph.D. joining the work force was $205K. This figure is one-fifth the comparable figure for physics and perhaps one-twentieth that for astronomy. Thus, the fecleral investment in chemistry is meagre comparer! to that receiver! by its companion physical sciences. Cllearly, this investment is not commensurate

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES TABLE VII-1 Federal Obligations for Basic Research in the Physical Sciences, 1973 and 1983 Chemistry Current $ (FY 1973 $)a $146M (146M) $349M (162M) Physics Current $ (FY 1973 $)a $351M (351M) $905M (421M) Astronomy Current $ (FY 1973 $)a $122M (122M) $379M (176M) (1) FY 1973b (2) FY 1983b (3) ScientistsC employed by industry 86,600 (1980) (4) Number Ph.Ds~ (1983) $/Industry scientists (2)/(3) $/Ph.D. (2)/(4) 1700 $4.0K $205K 22,400 830 100 $57.3K $1090K $380K a Based on GNP deflator, see Science Indicators, 1980. b See Table A-7. c See Table A-4. ~ See Table VI-1. with the practical importance of chemistry both economic and societal nor with the outstanding intellectual opportunities it now offers. To frame recommendations directed toward redress of this imbalance, we must examine the budgets of each of the federal agencies that might logically support basic chemical research in the public interest and in the achievement of their respective missions. Table VIT-2 shows the distribution of support for chemistry among the five agencies that contribute significantly to fundamental research performed in universities and colleges. These agencies also support research in their own national laboratories, but funding of basic research performed in universities and colleges is a clear-cut and unambiguous indicator of a particular agency's commitment to long-range chemistry research and the renewal of the pool of scientists. Table VIl-2 shows that the largest fraction for the support of chemical research has come from the National Science Foundation over the last decade. This is despite the obvious relevance of chemistry to the congressionally mandated missions of the other agencies listed. The detailed budgets of each of these agencies will be considered in turn. First, however, it is appropriate to consider the "style" of research in chemistry. CHEMISTRY: AN ACTIVITY OF CREATIVE INDIVIDUALISTS Today's public image of science is still heavily influenced by the reverberating impact of the World War II Manhattan Project that brought us the atomic bomb and the Apollo Project of the 1960s that let us set foot on the Moon. We are seen to be in an era of Big Science. But embedded in this glamorous, highly organized, and well publicized setting, there are a number of scientific disci- plines that have somehow maintained the highly personal characteristics of 291

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292 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES TABLE VII-2 Federal Obligations for Basic Research in Chemistry Performed by Universities and Colleges (by Percent of Total) NSF NIH DOD DOE DOA FY 1974 49.2 FY 1984 44.7 24.2 21.5 9.2 9.2 16.1 11.0 3.1 3.6 classical human creativity: How many writers were needed to create Hamlet? How many artists to paint the Mona Lisa? How many scien- tists to propose relativity? Chemistry is one of these dis- ciplines. Somehow it has re- mained an idiosyncratic and highly competitive activity that depends upon ~ i, ~ . sustained individual initiative and personal creativity. Scientific publications in the field generally involve two or three authors. There are no examples to be found in chemistry to match the multiple authorshipdozens of authors on a single paperlike those announcing the occasional discovery of a new subatomic particle. Chemistry has remained, worldwide, an innovative "cottage industry" with a modus operandi that has been remarkably productive. Tangible evidence of its success is provided by the faster-than-exponential discovery of new compounds (see Chapter I, p. 41. This gratifying record was achieved despite the fact that at any given moment, the molecules easiest to synthesize have already been made; the harder ones remain. Yet discovery is accelerating. The only plausible explanation is that chemistry in the small project mode is an extremely effective enterprise, both here and abroad. Thus the term "cottage industry" describes a highly individualistic and personally creative activity rather than a consensual one. These characteristics impart a healthy competitiveness and a liberating freedom from bounding paradigms. They make chemistry an ideal field in which to nurture a young scientist's originality and initiative. He or she can be intimately involved and in control of every aspect of an investigation, selecting the question, deciding on the approach, assembling and personally operating the equipment, collecting and analyzing the data, and deciding on the significance of the results. Here is another reason to nourish this central and fundamental science in its present image. Yet we are in an era in which directors of U.S. federal science-funding agencies will candidly admit that they believe it easier to argue for an enormous increment of funding to sponsor a large machine or a massive project than for a smaller increment to stimulate many smaller projects with comparable or greater expectation for new discoveries and scientific advances that will surely respond to society's needs. Thus the Department of Energy in its 1985 budget devotes 55 percent of its Office of Energy Research budget to two "Big Science" project areas: $54SM for high energy physics and $440M for fusion research. Currently under consideration by various agencies are proposals for incremen- tal funds to build a hard X-ray synchrotron light source ($160M), a neutron source ($250M), a "next-generation" multimirror telescope ($100M), a set of "supercomputer centers," an array of"engineering centers," and an accelerator

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES with a circumference of 80 miles (CRIB). Each of these new projects will require large, ongoing (and incremental) operating budgets that are irresistibly rooted in huge initial capital investments. In the presence of such ambitious programs, the incremental resources needed to exploit the rich opportunities before us in chemistry are easily in scale. Because of the societal payoff to be expected from such an incremental investment, it will be readily and persuasively defensible in the individual competitive grant style already known to be elective in chemistry. PRIORITY AREAS OF CHEMISTRY The strength of American science has been built on allowing creative, working scientists to decide independently where the best prospects lie for significant new knowledge. Many of the most far-reaching developments, both in concept and application, have come from unexpected (Erections. Thus, a listing of priority areas may tend to close ok or quench some of the most adventurous new directions whose potential is not yet recognized. Even so, it makes sense to concentrate some resources in specially promising areas. This can be done if we regard our research support as an investment portfolio designed to achieve maximum gain. A significant part of this invest- ment should be directed toward consensually recognized priority areas but with a flexibility that encourages these favored listings to evolve as new frontiers emerge. A second substantial element in this portfolio should be directed toward creative scientists who propose to explore new directions and ideas. Then, a third element must be the essential resources to provide the needed instrumen- tation and the infrastructure for its cost-e~ective use in achieving the goals of the entire portfolio. Where this balance will fall for each of the funding sources will vary, of course. Industrial research will weight rather heavily the currently recognized priority frontiers. At the other extreme, NSF must take as its first responsibility the encouragement of new avenues from which tomorrow's priority lists will be drawn. The other mission agencies should structure their portfolios between. This report shows decisively that this is a time of special opportunity for intellectual advances in chemistry. Furthermore, the report demonstrates that such advances will not only enrich our cultural heritage, but also will help us respond to human needs and sustain our economic competitiveness. It is in society's interest to exploit these opportunities and to do so with particular attention to those frontiers that deserve high priority because they can be confidently expected to yield high intellectual and social return from the needed additional federal investment. We identify here five areas that meet this criterion. A. Understanding Chemical Reactivity B. Chemical Catalysis C. Chemistry of Life Processes 293

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294 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES D. Chemistry Around Us E. Chemical Behavior Under Extreme Conditions Understanding Chemical Reactivity This is surely a time of special opportunity to deepen our fundamental knowledge of why and how chemical changes take place. The advance of the frontiers of reaction dynamics at the molecular level has undergone a revolu- tionary advance during the last decade. At the same time, synthetic chemists are constantly adding to our arsenal of reaction types and classes of compounds in a way that is eliminating historical distinctions between organic and inorganic chemistry. Much of this remarkable progress is due to the develop- ment and application of powerful instrumental and analytical techniques that give us capability to probe far beyond current bounds of knowledge. In reaction dynamics, we can now aspire to elucidate the entire course of chemical reactions, including the unstable structural arrangements interven- ing between reactants and products. Just as the last three decades saw rich development of our understandings of equilibrium molecular structures and equilibrium chemical thermodynamics, the next three decades will see elucida- tion of the temporal aspects of chemical change. We will be able to ascertain the factors that determine the rates of chemical reactions because of our new abilities to watch the fastest chemical processes in real time, to conduct reliable theoretical calculations of reaction surfaces, to examine chemical changes at the most intimate level ("state-to-state"), to track energy movement within and between molecules, and to exploit hitherto inaccessible nonlinear photon excitation processes ("multi-photon" excitation). These remarkable possibilities are rooted in a powerful array of new instruments, foremost of which are lasers and computers, and including Fourier transform infrared spectrometers, ion cyclotron resonance techniques, molecular beams, and synchrotron radiation sources. New reaction pathways in synthetic chemistry offer another rapidly advancing frontier. These pathways identify a high leverage opportunity because they provide the foundation for future development of new products and new pro- cesses. Selectivity, the key challenge in chemical synthesis, is the cornerstone. Control of the different intrinsic reactivity in each bond type (chemoselectivity), the connection of reactant molecules in proper orientation (regioselectivity) and in the desired three-dimensional spatial relations (stereoselectivity) is at last within reach. Our ability to produce a controlled molecular topography has far-reaching implications for catalyst design. The traditional line of demarka- tion between organic and inorganic chemists has virtually disappeared as the list of fascinating metal-organic compounds continues to grow. We have just begun to elaborate and understand the potentialities of chemical pathways opened using light as a reagent. Finally, chemists are learning how to prepare solids with a wide range of tailored properties that include inorganic solids with contrived cavities as designed catalysts, polymers with structural properties

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES that challenge those of steel, and new families of"electronic chemicals"- inorganic and organic semiconductors, resists, super-lattice materials, optical fibers, nonlinear optical materials that will accelerate development of micro- electronics and information transition. Again powerful instrumentation plays a central role. Rapid and definitive identification of reaction products, both in composition and structure, account for the speed with which synthetic chemists are able to test and develop adventurous synthetic strategies. Of prime importance are high-resolution Nuclear Magnetic Resonance, computer-controlled X-ray crystallography, and high-resolution mass spectroscopy coupled with the delicate separation capabil- ities provided by chromatography in its advanced forms. Chemical Catalysis A catalyst accelerates a chemical reaction toward equilibrium without being consumed. This acceleration can be as much as 10 orders of magnitude while favoring one particular reaction out of many competing pathways. There is now in prospect the possibility of obtaining a molecular-level understanding of catalysis to move it from an art to a science. Rich payoff can be expected because we will be laying the foundation for the development of new technologies. All facets of this critical frontier are opening and synergistically interacting. Heterogeneous catalysts are solid materials prepared with large surface areas upon which chemical reactions occur at extremely high rate and selectivity. Entirely new kinds of information are now accessible through an arsenal of new detection techniques of such sensitivity that we can hope to watch chemical change take place on a solid surface flow energy electron diffraction, electron energy-Ioss spectroscopy, Auger spectroscopy, photoelectron spectroscopy, sur- face-enhanced Raman, etc.~. These instruments open the door to understanding and controlling the chemistry in this surface domain. Homogeneous catalysts are soluble and active in a liquid reaction medium. Often they are complex metal-containing molecules whose structures can be modified to tune reactivity in desired directions to achieve high selectivities. Organometallic chemistry and metal cluster compounds are of particular importance; they reveal homogeneous catalysis as a bridge between heteroge- neous catalysis and enzyme catalysis. Artificial enzyme catalysis is now an exciting frontier because of our instru- mental capability to deal with molecular systems of extreme complexity. It permits us to apply the synthetic chemist's ability to produce a molecular topography designed to adsorb selectively a paticular reactant and hold it in a known geometry the enzyme counterpart to the basic feature of a heteroge- neous catalyst. At this structured surface locale, a chemically bound metal atom is placed so that it will impart to the adsorbed guest molecule a desired chemical reactivitythe enzyme counterpart to homogeneous catalysis. Prototype arti- ficial enzymes are in preparation and are on the drawing boards. Revolutionary potentialities for new processes are in prospect. 295

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296 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES Electrocatalysis and photocatalysis are adding new dimensions to the field of catalysis. Chemical reactions can now be induced at the interface between a liquid solution and an electrochemical electrode surface, with or without absorption of light by a semiconductor used as an electrode. In either case, our growing knowledge of homogeneous catalysis and of semiconductor behavior is being applied and coupled with the stimulating aspect of the electro- or photochemical energy input. Potential applications range from solar energy storage to photogeneration of liquid fuels, such as methanol from carbon dioxide and water. Chemistry of Life Processes In the last decade, chemists have succeeded in recognizing and synthesizing a large number of molecules of exquisite complexity. This capability is most timely because the exciting and largely phenomenological advances of the biosciences now demand explication at the molecular level. Thus, the time is ripe for quite spectacular advances in chemistry at the interface of chemistry and biology. These advances are bound to have applications to human health, animal health, and agriculture. The opportunities are illustrated by three broad types of problems: receptor-substrate interactions, vectorial chemistry at mem- branes, and genetic engineering. Receptor-substrate interactions selectively mediate essentially all biological processes. Thus, protein receptors (enzymes, antibody, membrane, or intracel- Jular receptors) interact selectively with one or more substrates (enzyme substrate, antigen, hormone, neurotransmitter, or simple molecule or ion). Chemistry is needed to understand these processes in molecular detail because we must be able to isolate and identify the structures of these substrates, synthesize them in useful quantities, analyze their receptor-interactions in physical-chemical as well as biological terms, and modify their structures to suit desired uses. Medical and biological applications of great value can be foreseen, but the methods of chemistry are needed in order to manipulate these substances. Vectorial chemistry describes reactions depending upon spatial separation (as by a membrane) of reactants into regions of different concentrations. Because of the importance of such systems in living systems (celIs and organelles), we must understand the relations between concentration gradients across membranes and the processes by which chemical bonds are made and broken. Active chemical modelling, at both the synthetic and mechanistic levels, is needed to complement current activity in mechanistic biology. Progress will be directly applicable in pharmacokinetics and drug delivery. Genetic engineering has become possible as molecular biologists have discov- ered and exploited the action of certain natural enzymes that affect DNA. Restriction enzymes catalyze the cutting of DNA at special places, and ligation enzymes can join it (or a contrived insert) together again. Through synthesis of DNA and RNA sequences, structural analysis of gene fragments, and develop-

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES ment of separations techniques, chemists will play an important and increasing role as we use these capabilities to clarify, on a molecular level, the chemistry of genetics, and as we add to the growing number of applications of genetic . . engineering. Chemistry Around Us The atmosphere, oceans, earth, and biosphere are strongly coupled through the chemical processes that take place in each region. Man's disturbance of this global chemical reactor is no longer negligible. Networks of interlocking chemical cycles involving trace constituents help determine the gross structure and behavior of the stratosphere, the troposphere, and, through rain, the soil and lakes that make up our local environment. To protect these local environ- ments, we must understand what chemical substances are present and in what concentrations, as well as what chemical reactions they induce, and at what rates the changes take place. The first two issues involve analytical chemistry, and the second two involve reaction dynamics. Fortunately, both fields are in particularly fruitful states of development. Analytical chemistry critically determines our ability to advance our under- standing of environmental chemistry because much of this chemistry is con- trolled by reactive molecules present at trace levels in some cases as low as parts per trillion. Astonishing progress is being made in extending analytical sensitivity limits (How little can we detect?), sharpening analytical specificity (How sure can we be of what we are detecting?), and improving separations (Can we isolate the desired constituent even in miniscule quantities?. Such progress has immediate applicability in the analysis of complex but very dilute mixtures of pollutants, pesticides, and degradation products of both human and natural origin as found in ambient air, toxic wastes, polluted streams and lakes, agricultural soils, and biological samples. Instrumentation will play a central role in these gains. Analytical chemists are applying our most sophisticated techniques, including tandem mass spec- trometry, high-resolution gas chromatography coupled with mass or Fourier Transform infrared spectroscopy, supercritical fluid chromatography, remote detection using laser fluorescence or absorption techniques, ultrasensitive in-cavity and photoacoustic laser methods, chemiTuminescence, and computer- aided data collection and manipulation. Increased investment in analytical chemistry will permit us to extend detection well below toxicity bounds so that potential problems can be anticipated and ameliorated Tong before the hazard level is reached. Reaction dynamics in environmental chemistry poses some surprisingly difficult problems that define new research fronts. In atmospheric chemistry, complex chains of interlocking reactions can be involved, and reaction rates of highly reactive and elusive molecules can be controlling (e.g., OH, HO2, NOT. Because of the reactivity, these rates are difficult to measure, and reliable laboratory methods for measuring the relevant rate constants must be devel- 297

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298 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES oped. Even the locale of reaction may be in question because of the presence of solid and liquid particulates, including finely divided carbon particles (soot). Reaction rates here may be catalytically enhanced. Nucleation of aqueous clusters induced by such pollutants as sulfur oxides and nitric acid may figure importantly in transport as well as chemistry, so nucleation rates must be known. Hypersaline droplets provide an unfamiliar reaction environment in which aqueous solution chemistry can be strongly perturbed. Photochemistry is a significant factor and adds to the problem because the chemical fate of the photoactive species must be considered in all the potential reaction locales in the gas phase, adsorbed onto solid particles, or dissolved in droplets (hypersaline or not). For example, little is known about aqueous phase photo- chemistry in clouds. Once again, modern laser spectroscopic techniques and computer-aided data collection, usually coupled with traditional kinetic methods, are permitting us to address these challenging questions. We cannot afford to neglect the rnnctinn dynamics aspect of environmental chemistry. Chemical Behavior Under Extreme Conditions Most of our knowledge of chemical change has been accumulated within a narrow range of the influential variables, pressure and temperature being the most obvious. Now, as our measurement techniques are becoming more power- ful, we can investigate chemical processes as they occur under conditions far removed from those of our normal ambient surroundings. The ability to study chemistry under such extreme conditions expands the number of laboratory variables with which chemical reactivity can be manipulated and controlled. At the same time, these extreme conditions provide critical tests of our basic understanding of chemical processes. With capabilities in hand or close on the horizon, significant progress in new materials, new processes, new devices, and deeper understandings would reward a concentration of effort on the study of chemistry under extreme conditions. The effort should encompass chemistry under exceptionally high pressure, high temperature ,, in gaseous discharges plasmas J. and at temperatures near absolute zero. High-pressure chemistry has potentiality on several fronts as it has become possible to examine reactivity at pressures up to and exceeding a million times atmospheric pressure (>1 megabar). High-pressure studies of reactivity reveal the volume profile of reactants so they add an entirely new facet to our description and understanding of the unstable atomic arrangements that intervene between reactants and products. The insights so gained could be one of the important ways that the temporal aspects of reactions (reaction rates) are understood and brought under control. Reaction mechanisms are revealed, and reaction pathways can be manipulated. New processes and chemical products are to be expected. Next, pressure can have a differential effect on electronically excited states of molecules, thus altering the optical properties of liquids and solids, and it can

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316 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES NSF figure can be derived as a fraction of the announced budgets for its divisions; the sum of the NSF Chemistry Division budget and the chemistry part of the Materials Science Division budget is $77.3M (see Table VIl-3), and smaller amounts are derived from the Divisions of Biochemistry, Atmospheric Chemistry, Geochemistry, and Marine Chemistry. Contrast this agreement with the outcome of a more detailed NTH budget analysis sponsored by the Board on Chemical Sciences and Technology of the National Research Council for FY 1982. This analysis was not based on the stated aim of the research (which, perforce, must always be justified in terms of human health) but rather on the total funding of individual investigators whose institutional connection is a chemistry department at a Ph.D.-granting univer- sity. The total so obtained was $76M, just double that recorded in Appendix Table A-7. The discrepancy undoubtedly reflects the substantial cross- disciplinary character of chemistry research as conducted in our university chemistry departments and implicitly justifies the substantial support chemis- try receives from NTH. Average Grant Size Table VIl-15 shows some detail on the FY 1982 distribution among the institutes of the funding received by chemists. About 90 percent of the grants are supported by ~ of the 11 Institutes and 54 percent by the Institute for General Medical Sciences. Over all the institutes, the average grant size is $83.2K. This is only slightly larger than the NSF average, $74.SK, and it again will support less than an average level of effort C in Table VIl-S (one postdoctoral and two graduate students). By the same argument made earlier concerning NSF grant sizes, it is recommended that a fraction of any additional NIH funds into chemistry be used to increase average grant size. A 30 percent increase in average grant size to level of effort B (Table VIT-~) is a reasonable target. Furthermore, somewhat larger grant size should be considered appro- priate for cross-disciplinary collaborative programs that, through joint PI structure, link expertise in chemistry with that in other disciplines (biology, molecular biology, etc.~. Grant Success Ratio Through all of its institutes in FY 1982, NIH supported 14,826 individual investigator grants with a total cost of $~.45B. Thus chemistry receives about 6 percent of the research monies distributed by NTH through individual grants and about 3.7 percent of the total resources NTH directs to the conduct of R&D at universities and colleges (in FY 1982, $2.07B). When the data base is expanded to include, as well, departments of biochemistry, pharmacology, and medicinal chemistry, total NTH support in the form of grants to individual investigators rises to some $204M in FY 1982 with 2,256 individual grants. To these four departments, the Institute for General Medical Sciences devotes nearly 40 percent of its budget, over $94M, to grant support. Support from the

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES National Cancer Institute rises for these four departments to $2SM, somewhat less than 10 percent of the total NCI research budget. The last column of Table VIl-15 shows that about 6 percent of all NTH individual investigator grants are made to investigators in university chemis- try departments but that the percentage is considerably higher in the Institute for General Medical Sciences, 19.3 percent. For this particular Institute, detailed study of awards made relative to the number of applications received over the period 1974-1982 shows that the percentage of applications awarded has consistently remained a few percentage points above the rate to nonchemistry scientists over this period. Thus scientists in chemistry depart- ments are apparently being equitably treated as measured by the success of their applications. On the other hand, the average success rate for competing research projects has declined from about 60 percent in 1974 to about 40 percent in 1982. Equally damaging is the fact that success rates fluctuate widely from year to year, moving from about 60 percent in 1975 to 40 percent in 1977, back up to 55 percent in 1979, and then down to 37.5 percent in 1982. Such large and apparently capricious variations do not afford the continuity essential for first-cIass fundamental research. Needless to say, the overall NTH budget did TABLE VII-15 National Institutes of Health Research Projects to Chemistry Department-Based Principal Investigators, FY 1982a Percent of Total Approximate Number, Number, Res. Institute Dollarsb Research Grants Grants General Medical Sciences 42.9M 499 19.3 National Cancer Institute 11.7M 152 5.6 Allergy and Infectious Diseases 4.5M 55 3.8 Heart, Lung, and Blood 6.2M 67 2.9 Arthritis, Diabetes, Digestive, 5.3M 64 2.7 and Kidney Diseases Neurological and Communica- 1.8M 25 1.7 five Disorders and Stroke Environmental Health Sciences 1.2M 18 5.5 Aging .4M 5 1.2 Dental Research .4M 5 1.4 Eye Institute 1.7M 23 2.3 Child Health and Human De- .7M 10 0.8 velopment Total all institutes 76.8M 923 5.6 a Robert M. Simon, National Research Council, private communication. b These dollar amounts do include institutional overhead. not display swings of these magnitudes, so other factors are at work in producing these large amplitude fluctuations. Whatever the causes, these rapid 317

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318 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES NATIONAL INSTITUTES OF HEALTH 602 At: At: 40% 20% //:INDIVIDUAL INVESTIGATOR/// _ /~/j//-RESEARCH GRANTS///////, /~i//~.~i: ~ ~ _ 1 975 1 980 YEAR NIH AWARD RATES ARE DECLINING AND FLU CTU ATING WIDELY changes disrupt and damage high-quality research pro- grams, and they are to be avoided. Hence we applaud anti vigorously support the ef- forts of the National Insti- tutes of Health to build into its yearly budget an extramu- raZ grant stabilization pro- gram. , ~ , Shared Instrumentation 985 In the 1960s, NIH began a program of support for the purchase of large instrumen- tationmainly NMR and Mass Spectrometers- for shared use at universities. The program stabilized in the support of existing centers without new starts in the early 1970s and gradually was phased out. Nevertheless, NIH had furnished an admirable prototype mode] for the NSF Departmental Instrumentation program which, from a much smaller funding base, attempted by itself to meet chemistry departmental needs through the 1970s. Now NIH has reawakened its shared instrumentation program, a timely addition to the existing oversolicited counterpart programs in NSF and DOD. In view of the growing dependence upon sophisticated instrumentation in the health-related sciences, we recommend that NIH maintain its extramural shared instrumentation program at a [eve! approximately equal to that pro- posed here for NSF. Further, we urge that initial cost-sharir~g and support of ongoing maintenance and operations follow the same guidelines proposed earlier for NSF, i.e., 80 percent cost sharing and 5-year maintenance at 20 percent of the initial cost. CHEMISTRY AND THE DEPARTMENT OF DEFENSE MISSION The many ways in which our national security depends upon a vigorous scientific enterprise are enumerated in the introduction in Section V-C. The body of this report presents compelling evidence for the role that basic and applied chemical research has played in this enterprise, with direct impact on the technologies upon which the nation's security is based. Most obvious examples of interest to DOD include fuels and propellants, new polymers for protective garments, structural elements, and nose cones, alloys for jet engine parts, electronic materials, upper atmospheric chemistry, medicines, chemical lasers, and a host of others. Plainly, it is appropriate for the Department of

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES Defense to devote a deliberate fraction of its resources and attention to the maintenance of the research activity that leads to such advances. Applied and Basic Research For near-term exploitation of scientific advances, DOD should invest heavily in applied research, which is designated by categories 6.2, 6.3, and 6.4. At the same time, long-range security interests dictate that DOD should also support fundamental research in those areas that can be seen to underlie technologies of particular relevance to the defense mission. The more fundamental research is designated category 6.1. Over the last two decades, there have been profound changes in the pattern of DOD research activity. When corrected for inflation, the level of support for all R&D declined steadily from 1970 to 1975, remained constant until 1980, and then was raised steeply during the last 5 years. In 1984 the level of activity in applied research exceeded the 1965 level and in the proposed 1985 budget, it is 22 percent higher. When attention is focussed on basic research (6.1), the picture is remarkably different. Viewed as a percentage of the total R&D, in 1965, 5.1 percent of the R&D was directed to fundamental research. In 1980, this figure had dropped to 3.9 percent. In 1984, the 6.1 category accounted for only 3.0 percent of the total R&D, and in the proposed 1985 budget, it drops still further, to 2.7 percent. Expressed in level of effort in inflation-corrected dollars, (CORRECTED FOR INFLATION TO 1972 S) the proposed 1985 investment ~ i` in basic research is only two- 0 So 0 B ~ <~_ r 1 Offs r I thirds the 1965 value. It is I, recommended that over the next 5 years, the percentage <: $5B of the DOD R&D budget dEi- rected to basic (6.1J research be increased to restore the 1965 value of 5.0 percent by the year 1990. Research Areas A number of broad research areas in chemistry deserve DOD attention because they are likely to provide signifi- cant advances relevant to de- fense technologies. Strategic and Critical Materials Fuels, Propellants, and Explosives S600M an: ~ 5400M son ct ~ $200M 965 ~ 970 ~ (375 1 980 ~ 985 YEAR D.O.D. SUPPORT FOR APPLIED RESEARCH (~.2 6.3 6.4 (1985 LEVEL)/(1965 LEVEL) = /5 (CORRECTED FOR INFLATION TO 1972 S) _ ( 196 5 LEVEL ) i, _~ 1 965 1 970 1 975 1 980 1 985 YEAR D.O.D. SUPPORT FOR BASIC RESEARCH (6.1 ) ( l 98 5 LEV EL )/( 1 9 65 LEY EL ~ = /3 319

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320 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES Atmospheric Phenomena Chemical and Biological Defense Nuclear Power and Nuclear Weapons Ejects For each of these broad areas, Table VIl-16 lists fundamental studies that will TABLE VII-16 Defense Needs and Special Opportunities Army Navy Air Force DARPA Strategic and critical materials Polymers as structural materials Solid state chemistry Chemical synthesis Fuels, propellants, and explosives Molecular spectroscopy & kinetics Chemical synthesis Catalysis, surface sciences Combustion Corrosion Chemical lasers Fluid transport Condensed phases Theoretical chemistry Atmospheric phenomena Chemical kinetics Atomic & molecular spectroscopy Analytical chemistry Theoretical chemistry Chemical and biological defense Biotechnology Analytical chemistry Marine chemistry Organic synthesis Nuclear power and nuclear weapons effects Nuclear chemistry and nuclear processing Nuclear stability Avow '' Eva ~v~v~ vet vet v. Eva '' vet v. vet v. ~v. '' vet ~ vat vet ~ vial NOTE: ~ = applicable '' = important Nave = critically important provide the advances that will lead, in the long run, to advanced defense concepts and applications. The table also indicates specific applicabilities to the specialized interests of the various defense arms. Chemistry Research in Universities With so many areas of opportunity of special relevance to the DOD mission, there is ample reason for DOD to guarantee the vitality of U.S. research activity

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES in chemistry. Furthermore, there are clear benefits to DOD if these opportuni- ties are pursued, in part, in our university research laboratories. First, univer- sity participation builds the technical manpower pool needed to deploy and maintain our increasingly sophisticated defense technologies. Second, it gives DOD significant influence on the university research agenda in directing attention toward advancing our knowledge in those areas of chemistry key to our defense posture. Plainly, the extent of DOD influence on university research agendas is related to the fraction of the university support coming from DOD sources. This fraction remained close to 10 percent through the decade of the 1970s, a level much too Tow to secure lithe desired end. In order for DOD to have a significant impact on building our technical manpower pool while increasing the growth of critical scientific knowledge, its support of chemistry must be comparable to that of other federal agencies. Since four agencies furnish most of the basic research support for the chemical sciences, a reason- able level for DOD support is near 25 percent of the total. In fact, beginning in 1981, the percent of DOD support has been growing. From 1980 to 1983, DOD funds for uni- versity research in chemistry rose from $15.0M to $29.5M, sufficient to bring this percent to 16 percent. This rise paral- ~ ~~ ~ ~ ~ 321 (corrected for inflation to 1972 S's) 10~: 25~ Federal Support for University Research in Chemistry Percent from Dept. of Defense a' .. .. ... .. ~ , . . 1. 1 1 1 1975 1 980 1 985 YEA R TECHN ICAL MANPOWER AND CRITI CAL KNOWLEDGE REQUIRE A LARGER D.O.D. INVESTMENT Select a corresponding much-needed rise in in-house research investment from $20.7M to $30.4M, which, after inflation, represents a real growth of 4 percent per year. Then, in the years 1984 and 1985, planned support for chemistry research leveled oh, just matching inflation at 6.1 percent per year. It is recommended that DOD support for university research in the chemical sciences should be raised to about 25 percent of the total federal support. Real growth of 10 percent per year should be sustained until that goal is reached. Because of the central importance of chemistry to our national security, the same proposed growth should be Provided to DOD in-hou.se re.search nroarr~m.s of the 6.1 category. 6.1 Research in the Various Defense Arms ~ ,~ Table VIl-17 shows for the years 1982 to 1985 the total DOD investment in fundamental research, the percentage of these amounts devoted to chemistry and materials programs, and how these amounts were divided among the

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322 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES various arms. The Army, Navy, and Air Force direct approximately equal amounts to the support of chemistry, which is appropriate in view of the opportunities chemistry affords (see Table VIl-161. In the preceding discussion, it was recommended that the benefits to DOD warrant an increase in its current level of support for chemistry of 10 percent real growth per year for 5 years. For each of the three defense arms, this growth should be focused into the high pay-offresearch areas identified in Table VII-16. Comparable growth in the Chemistry and the Materials Science programs should exploit the opportunities chemistry offers to provide new strategic materials, fuels, propellants, and explosives, as well as deeper understandings of chemistry relevant to atmospheric phenomena, biological defense, and nuclear power and weapons elects. Collaborative Relationships Since it is to the benefit of both the inhouse DOD laboratories and the broader chemical research community (including both industry and universities), it is recommended that means be sought to increase the interaction between DOD laboratories and universities. There are several mechanisms that should be pursued to improve these interactions; they include (a) postdoctoral and visiting faculty programs, (b) long-term collaborative projects, and (c) innovative grad- uate student support programs. Such interactions are entirely consistent with recommendations of both the Grace Commission and the Packard Committee bearing on the strengthening of federal laboratory, university, and industry interactions. TABLE VII-17 Department of Defense Research Support for ChemistrY and Materials Science, 1982-1985 (6.1, Basic Researches 1982 1983 1984 1985 (Request) DOD Total $694.1M $780.0M $837.9M $897.9M Chemistry 53.1 (7.7%) 58.9 (7.6C%o) 62.0 (7.4%) 66.3 (7.4%) Materials 71.5 (10.3%) 81.0 (10.4%) 82.8 (9.9%) 87.5 (9.7%) ARMY Total $178.1M $202.4M $217.5M $238.8M Chemistry 22.2 (12.5%) 23.8 (11.6%) 23.5 (10.8%) 25.4 (10.6~o) Materials 14.8 (8.3%) 17.1 (8.4%) 17.1 (7.9%) 18.1 (7.6%) NAVY Total $276.0M $309.3M $319.3M $349.7M Chemistry 17.1 (6.2%) 18.2 (5.9%) 19.0 (6.0%) 20.9 (6.0%) Materials 24.2 (8.8%) 24.0 (7.8~o) 25.0 (7.8%) 27.5 (7.9%) AF Total $147.5M $167.3M $192.5M $206.9M Chemistry 13.8 (9.4%) 16.9 (10.1%) 19.5 (10.1%) 20.0 (9.7%) Materials 18.1 (12.3%) 17.7 (10.6%) 21.9 (11.4%) 22.7 (11.0C/o) DARPA Total $ 92.5M $101.0M $108.6M $102.5M Materials 14.4 (15.6%) 22.3 (22.1%) 18.8 (17.3%) 19.2 (18.7%) a AAAS Report IX: Research and Development, FY 1985.

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES Equipment and Facilities Support It is now widely recognized- as documented at length in this report that federal programs supporting science and engineering activities have not ade- quately recognized the sophistication and cost of the equipment required for modern science. In many cases the equipment found in U.S. laboratories supported by DOD 6.1 and 6.2 programs is greatly outdated compared to the equipment found in laboratories undertaking similar work in U.S. industry or in foreign countries. In 1983 DOD recognized these equipment needs by establishing a special "set aside" program for instrumentation, $30M per year divided equally among its three arms. This heavily overso]Licited program has proven to be quite successful, except that maintenance and technician support have not been included as an integral part of the equipment award. Since recipient research groups and their institutions do not have adequate resources to devote to these important purposes, there is a risk that the much needed new instrumentation will be less efficiently employed or will become obsolete more rapidly than would be the case if provision were made to include appropriate levels of maintenance and technician support. It is recommended that DOD continue its instrumentation program but with the addition of support for maintenance and operation to ensure cost-effective use of the equipment. This instrumentation program should not grow at the expense of the direct contract support for research activities. Evidently the appropriate balance between research support and equipment support is a matter requiring on-going judg- ment, and continuing attention must be given by DOD to maintaining this balance. With regard to research facilities at universities and colleges, it is regrettable that the lapse in federal programs has meant that new research laboratories are not being built and that old laboratories and buildings are deteriorating progressively. While the general state of research buildings and laboratories on U.S. campuses is clearly not a principal responsibility of DOD, the Department does have an interest in assuring that campus research facilities are adequate to carry out the research missions and associated technical manpower training for long-run national defense. Accordingly, DOD should explore mechanisms to support new construction and renovation of university research facilities in particularly critical areas of chemical science. If attention to such space needs is not forthcoming, it cannot be expected that an adequate research base for DOD needs will be available. In addition, DOD should support OSTP efforts to establish new programs for research facilities generally at the nation's colleges and universities. CHEMISTRY AND THE DEPARTMENT OF AGRICULTURE MISSION It is widely recognized abroad that a major strength of the U.S. fundamental research enterprise is the plurality of federal agencies sponsoring it. Each 323

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324 RESOURCES FOR BASIC RESEARCH Ix THE CHEMICAL SCIENCES agency exerts its due influence on the research community's agenda by encouraging research at the most fundamental level in areas that underlie and advance that agency's mission. Consequently, it is an unfortunate anomaly and a loss to the nation that the Department of Agriculture has had difficulty mounting a significant competitive grants program to engage the university research community more fully in its mission goals. The FY 1984 R&D budget for the USDA was $869M, 1.9 percent above the FY 1983 figure. Of this, only 4.5 percent is directed toward research in chemistry ($38.7M in FY 19831. The bulk of this research is performed in-house in seven major research centers under the Agricultural Research Service. In fact, as shown in Table A-7, less than one-fifth of USDA chemistry research is supported through competitive grants at universities and colleges ($6.6M in FY 19831. The result is that USDA provides only about 3.6 percent of the federal support for chemistry performed in the nation's university research laboratories. This is incongruous in the light of chemistry's significant accomplishments relevant to increase in the world's food supply (e.g., in fertilizers, growth hormones, pesticides, herbicides, pheromones, and genetic engineering of plants) and the expanding possibilities for further advances as described in Sections IV-A and IV-D. Over the last several years, conscientious and laudable attempts have been made by USDA to add to its budget a more substantial competitive grants program that does not detract from the existing activities of the Agricultural Research Service. These attempts have not yet been implemented by Congress. In the public interest, it is recommended that the Department of Agriculture initiate a substantial competitive grants program in chemistry research. The aim of the program should be to increase over the next 5 years the Department's extramural support of fundamental research in chemistry to an approximate par with its intramural research program. CHEMISTRY AND THE NATIONAL AERONAUTICS AND SPACE ADMINISTRATION MISSION This report identifies several rapidly moving fronts of chemistry in scientific areas where NASA has active interests. Obvious examples are high energy propellants (Initiative A), high temperature materials (Initiative E), chemistry in plasmas (Initiative E), and chemistry in the stratosphere (Initiatives A and D). The current NASA interest in the establishment of a permanent human presence in space offers fascinating challenges in chemistry related to life- sustenance within the closed system of a space station (Initiative C). It is recommended that NASA direct increased attention toward special opportuni- ties in chemistry relevant to operations in space: high-energy propellants chemical behavior under extreme conditions

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RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES reaction kinetics and photochemistry under collision-free conditions chemical aspects of life-sustenance in a closed system analytical methods for compositional monitoring in both the troposphere and the stratospere Especially vital is NASA's concern with the chemical composition of the atmosphere, particularly in reference to changes that may be occurring. The importance of a deep understanding of the complex chemical processes operative in the stratosphere has already been well documented in recent concerns about the ozone layer. Now attention is focussing on the atmospheric carbon dioxide concentration, which has clearly increased over the last three decades. Similar changes are being noted in methane and nitrous oxide concentrations, each of which is intimately involved with the earth's biological activity. Understanding of the biogeochemical cycles that move carbon, nitrogen, sulfur, and other elements into and out of the atmosphere is fundamental to the maintenance of favorable conditions for all forms of life. Because of NASA's unique capabilities, it can play a significant role as we seek this understanding. NASA has been actively engaged in such studies, through downward-Iooking sensors in satellites, through programs of active measurement in the atmo- sphere, and through laboratory-backup programs in chemical kinetics. These programs address such crucial problems as the role of trace gases in the atmospheric trapping of infrared radiation (the greenhouse effect), the deposi- tion and chemical fate of acid compounds and their precursors, the chemical interactions that affect stratospheric ozone, and the environmental implications of the changing desert cover in the tropics. Clearly, NASA should maintain a substantial and continuing commitment to the study of atmospheric chemistry. NASA conducts a large and productive research program through its own NASA laboratories, and it depends significantly upon private research contrac- tors. It engages less fully the academic research community in chemistry. In light of the potential contributions of chemistry to the safety, range, and effectiveness of future space operations, NASA should more actively encourage academic chemists to address problems relevant to the NASA mission through competitive grants for funclamental research. CHEMISTRY IN THE ENVIRONMENTAL PROTECTION AGENCY For FY 1985, EPA proposed to direct 6.5 percent of its $4.25 billion budget request toward R&D. Approximately half of this $27SM R&D support would go to programs in which chemistry plays a role: Environmental Engineering and Technology, $50M; Acid Rain, $34M; Monitoring Systems and Quality, $31M; Exploratory Research, $16M; and Environmental Processes and Effects, $1.9M. While the Exploratory Research program is only 5.6 percent of the total EPA R&D program, over 95 percent is currently directed toward extramural activity. This research is largely conducted at eight university-based centers, but it also 325

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326 RESOURCES FOR BASIC RESEARCH IN THE CHEMICAL SCIENCES includes some competitive research grants. Significantly, this small program was incrementally increased by a factor of 2.5 in FY 1984 over the FY 1983 level, and all the growth was placed in the extramural program. Presuming that this Exploratory Research program is intended to nurture long-range research relevant to its mission, EPA should increase the percentage of its R&D funds placed in its Exploratory Research program and its commitment to extramural fundamental research relevant to environmental problems of the future. Most of this growth should be awarded through competitive grants. Initiatives A and D both present opportunities that are applicable to EPA mission goals. When a potential pollutant enters the environment, it will almost always become involved in chemical transformations that influence its movement through and its impact on the environment. Photochemical and biological factors may be active. The EPA should encourage systematic and fundamental research directed toward clarification of reaction pathways open to molecules, atoms, and ions of environmental interest, both in the gas phase and in aqueous solutions. More important, however, EPA should have as a conscious and publicized goal the detection of potentially undesirable environmental constituents at concentration levels far below known or expected toxicity limits. To reach this goal, EPA should stimulate the development of new analytical techniques of all kinds. Its program must, of course, include analytical detection of specific substances already known to present environmental issues. In addition, EPA should take a prominent role in the support of long-range research in analytical chemistry. Program emphases should include extension of sensitivity limits, increase in detection selectivity, and exploration of new concepts.