1
Introduction

Chemistry and chemical engineering have changed very significantly since they were last reviewed by committees of the U.S. National Research Council. They have broadened their scope—into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and control—such that much of what is done and taught in chemistry and chemical engineering departments is now quite different from the classical subjects. For this reason, it was important to review chemistry and chemical engineering again, describing both their current state and the challenges that lie ahead.1 As will be seen, many of these challenges are already the subject of active research, while others should stimulate new research.

This report breaks new ground: research, discovery, and invention across the entire spectrum of activities in the chemical sciences—from fundamental, molecular-level chemistry to large-scale chemical processing technology—are being summarized together for the first time. We use the term chemical sciences, or occasionally chemical sciences and engineering, to represent the field in which all chemists and chemical engineers work. Chemistry was reviewed in 1965 by a committee led by Frank Westheimer, in a report with the title Chemistry: Opportunities and Needs.2 In 1985 a team led by George Pimentel produced Opportunities in Chemistry.3Frontiers in Chemical Engineering: Research Needs and Op-

1  

The committee’s Statement of Task is provided in Appendix B.

2  

Chemistry: Opportunities and Needs, National Research Council, National Academy Press, Washington, D.C., 1965.

3  

Opportunities in Chemistry, National Research Council, National Academy Press, Washington, D.C., 1985.



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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering 1 Introduction Chemistry and chemical engineering have changed very significantly since they were last reviewed by committees of the U.S. National Research Council. They have broadened their scope—into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and control—such that much of what is done and taught in chemistry and chemical engineering departments is now quite different from the classical subjects. For this reason, it was important to review chemistry and chemical engineering again, describing both their current state and the challenges that lie ahead.1 As will be seen, many of these challenges are already the subject of active research, while others should stimulate new research. This report breaks new ground: research, discovery, and invention across the entire spectrum of activities in the chemical sciences—from fundamental, molecular-level chemistry to large-scale chemical processing technology—are being summarized together for the first time. We use the term chemical sciences, or occasionally chemical sciences and engineering, to represent the field in which all chemists and chemical engineers work. Chemistry was reviewed in 1965 by a committee led by Frank Westheimer, in a report with the title Chemistry: Opportunities and Needs.2 In 1985 a team led by George Pimentel produced Opportunities in Chemistry.3 Frontiers in Chemical Engineering: Research Needs and Op- 1   The committee’s Statement of Task is provided in Appendix B. 2   Chemistry: Opportunities and Needs, National Research Council, National Academy Press, Washington, D.C., 1965. 3   Opportunities in Chemistry, National Research Council, National Academy Press, Washington, D.C., 1985.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering portunities4 was issued in 1988 under the leadership of Neal R. Amundson. Our ambitious integration of the entire range of chemical sciences into one report— presaged by the publication in 1992 of Critical Technologies: The Role of Chemistry and Chemical Engineering5—reflects the way the field has evolved, the synergy and strong couplings in our universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers function in industry. The structure of the disciplines of chemistry and chemical engineering is discussed in more detail in the next chapter, with the aim of further probing these couplings. Although the emphasis in this report is on an integrated, seamless view of the chemical sciences, we recognize the well-developed disciplinary structures of chemistry and chemical engineering, and the effects of such disciplinary structures on future developments. The current state of integration between the two traditional aspects of the chemical sciences, chemistry and chemical engineering, is extensive. Ideas and progress in fields such as polymers, catalysis, bioscience and technology and many others respect no boundaries between traditional academic departments. Those working in applied areas quickly utilize advances in basic science, while discoveries and problems in applied chemistry and engineering often stimulate basic scientific investigations. Since the connections between discovery and application are so strong, both activities are described together in the succeeding chapters. It is also important to recognize the existing and emerging strong integration between the chemical sciences and other fields from biology to solid state physics to electrical engineering. As the discussion will show, basic and applied chemical science and engineering place the field in a central role in the world of science and technology. The interaction between fundamental research and applications is not a linear, unidirectional one in which basic ideas are spawned in isolation and flow inexorably to important applications. A more realistic representation of the interaction, applicable to the chemical sciences, is the quadrant diagram of Stokes (Figure 1-1).6 Neils Bohr and Thomas Edison, respectively, personify pure science and pure empirical invention. Stokes points to Pasteur’s work in microbiology and Langmuir’s work on surface chemistry as examples of practical problems that provoked a successful drive for deeper fundamental understanding. Such examples are abundant in the chemical sciences, particularly because of the strong historical couplings between chemistry and chemical engineering and also because of the research and development efforts of major chemical companies and 4   Frontiers in Chemical Engineering: Research Needs and Opportunities, National Research Council, National Academy Press, Washington, D.C., 1988. 5   Critical Technologies: The Role of Chemistry and Chemical Engineering, National Research Council, National Academy Press, Washington, D.C., 1992. 6   Pasteur’s Quadrant, Donald E. Stokes, Brookings Institution Press, Washington, D.C., 1997.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering RESEARCH IS INSPIRED BY: Considerations of Use? NO YES Quest for Fundamental Understanding? YES Pure basic research (Bohr) Use-inspired basic research (Pasteur) NO   Pure applied research (Edison) FIGURE 1-1 The quadrant model of scientific research. the relationships they have had with universities. The main point of the quadrant model is that just as fundamental science is appropriately not always aimed at producing technology, neither does science always precede technology. The interactions between basic research and applications are dynamic and cyclical, with mutual feedback spurring greater discovery and innovation. The spirit of this statement permeates our report. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering presents an overview. Here we describe, in broad strokes, the general goals, accomplishments to date, and future plans of the chemical sciences. After some discussion of the structure of the field in Chapter 2, there is a sequence of five chapters (Chapters 3 through 7) on the fundamentals of the chemical sciences and technology: synthesis and manufacturing, chemical and physical transformations, analysis and control, theory and computation, and the interface with biology and medicine. A series of workshops, organized in concert with this report, has focused in more detail on the areas of societal benefit to which the chemical sciences contribute. Each workshop, organized by a separately appointed committee, has produced its own report—particularly aimed at identifying opportunities in both basic and longer-term research. It is anticipated that these focused reports will motivate work in directions that can have profound impacts on our society. The areas addressed by these workshops are materials, energy and transportation, national security and homeland defense, information and communication, health and medicine, and environment. These topics are also chapters of the earlier BCST report, Critical Technologies: The Role of Chemistry and Chemical Engineering,7 and are discussed in this report as well, in an overview fashion, in Chapters 6 through 11. 7   Critical Technologies: The Role of Chemistry and Chemical Engineering, National Research Council, National Academy Press, Washington, D.C., 1992.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Dividing the enterprise of the chemical sciences strictly into fundamentals and areas of societal benefit cannot, of course, be done with any degree of purity, so every chapter has significant elements of both. This is particularly true in the sections on theory and computation (Chapter 6) and on the interface with biology and medicine (Chapter 7). We close in Chapter 12 with our vision of grand challenges for the chemical sciences. Our report was greatly helped by suggestions and contributions from many individual chemists and engineers, who were asked to suggest major challenges for our fields. They are listed in Appendix C. Recent reports and books, besides the direct ancestors of this report (the Westheimer, Pimentel, and Amundson reports noted above), have addressed aspects of the chemical sciences and engineering. In 1999, the Royal Society of Chemistry of Great Britain produced a fascinating book, The Age of the Molecule,8 describing some of the outstanding achievements of chemistry in recent years. A report on the aims and needs of the future for the U.S. chemical industry was issued in 1996 with the title Technology Vision 2020.9 The 1992 NRC report Critical Technologies was noted above, and several relevant reports have emerged from the NRC’s Chemical Sciences Roundtable, including Assessing the Value of Research in the Chemical Sciences,10 The Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology,11 and Research Teams and Partnerships: Trends in the Chemical Sciences,12 The NRC’s Board on Chemical Sciences and Technology has also produced several focused reports that addressed research opportunities in such areas as catalysis,13 polymer science and engineering,14 free electron lasers,15 and computational chemistry.16 8   The Age of the Molecule, Royal Society of Chemistry, London, U.K., 1999. 9   Technology Vision 2020: The U.S. Chemical Industry, The American Chemical Society, American Institute of Chemical Engineers, The Chemical Manufacturers Association, The Council for Chemical Research, and the Synthetic Organic Chemical Manufacturers Association, Washington, D.C., 1996. 10   Assessing the Value of Research in the Chemical Sciences, National Research Council, National Academy Press, Washington, D.C., 1998. 11   The Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology, Report of a Chemical Sciences Roundtable Workshop, National Research Council, National Academy Press, Washington, D.C., 1999. 12   Research Teams and Partnerships: Trends in the Chemical Sciences, Report of a Chemical Sciences Roundtable Workshop, Washington, D.C., 1999. 13   Catalysis Looks to the Future, National Research Council, National Academy Press, Washington, D.C., 1992. 14   Polymer Science and Engineering. The Shifting Research Frontier, National Academy Press, Washington, D.C., 1994. 15   Free Electron Lasers and Other Advanced Sources of Light: Scientific Research Opportunities, National Research Council, National Academy Press, Washington, D.C., 1994. 16   Mathematical Challenges from Theoretical/Computational Chemistry, National Research Council, National Academy Press, Washington, D.C., 1995.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering In 1996, Chemistry Today and Tomorrow: The Central, Useful, and Creative Science17 was written by Ronald Breslow, at that time the president of the American Chemical Society. Three books18 by Philip Ball also merit specific mention: Made to Measure: New Materials for the 21st Century, Designing the Molecular World: Chemistry at the Frontier, and Stories of the Invisible: A Guided Tour of Molecules. All these efforts have aided the goal of conveying the immense importance of the chemical sciences and engineering to a broad range of readers. This report is intended to continue the tradition. We hope that this overview will be of value and interest to many readers who want to know—and critically evaluate—the status and future goals of the many important sectors of the chemical sciences. We want readers to understand what the chemical sciences and engineering are aiming to do, and how close they are to achieving some of the goals. We want to provide insight into how the field should be measured against some of these goals. The chemical sciences have an ambitious agenda for the United States to maintain leadership in this important field and attract an appropriate share of the very best minds. It will be necessary for chemists and chemical engineers to produce major new discoveries, revolutionary new technologies, and important new additions to the quality of life for our society. The chemical sciences and engineering must also stand ready to play a major role in assisting our government and shaping its policies to benefit all of our population. Finally, it is critical to recognize that this report is missing one serious component: the future discoveries that we do not see clearly from our present position. The history of science repeatedly shows that major discoveries open up whole new areas of understanding and of practical applications that were not anticipated. The aim of this overview is not to attempt to predict the future with great clarity but rather to be certain that the future is as rich and productive as it can be. But as we examine the future of our fields, there is one prediction we need to make: Chemists and chemical engineers will come up with inventions and discoveries that are not encompassed in any such survey, and we will all say— why didn’t we think of that? 17   Chemistry Today and Tomorrow: The Central, Useful, and Creative Science, Ronald Breslow, American Chemical Society, Washington, D.C., 1997. 18   Made to Measure: New Materials for the 21st Century, Philip Ball, Princeton University Press, 1997; Designing the Molecular World: Chemistry at the Frontier, Philip Ball, Princeton University Press, 1994; Stories of the Invisible: A Guided Tour of Molecules, Philip Ball, Oxford University Press, 2001.