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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Executive Summary This report continues the tradition of the last half-century—carrying out a periodic examination of the status of the chemical sciences. Where are we, how did we arrive at the current state, and where are we headed? These studies have been conducted, at the request of federal agencies, by committees of the National Research Council and its Board on Chemical Sciences and Technology (BCST). The reports that result from these efforts can be used by students and other researchers, agency officials, and policy makers in setting their own agendas and advancing the case for the field. The earlier reviews in the chemical sciences were Chemistry: Opportunities and Needs1 (the Westheimer report), Opportunities in Chemistry2 (the Pimentel report), and Frontiers in Chemical Engineering: Research Needs and Opportunities3 (the Amundson report). This report, which constitutes the overview for the committee’s study of Challenges for the Chemical Sciences in the 21st Century, departs from the earlier practice of treating chemistry and chemical engineering as separate disciplines. Here, 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 brought together. This reflects the way the field has evolved, the synergy and strong couplings in our 1 Chemistry: Opportunities and Needs, National Research Council, National Academy Press, Washington, D.C., 1965. 2 Opportunities in Chemistry, National Research Council, National Academy Press, Washington, D.C., 1985. 3 Frontiers in Chemical Engineering: Research Needs and Opportunities, National Research Council, National Academy Press, Washington, D.C., 1988.
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The committee uses the term chemical sciences, or occasionally chemical sciences and engineering, to represent the field in which chemists and chemical engineers work. The disciplinary structures of chemistry and chemical engineering are discussed in Chapter 2 to explore their implications for future developments. We conclude that science has become increasingly interdisciplinary, and it is critical that the disciplinary structures within our fields not hinder the future growth of chemical sciences into new areas. Interdisciplinary refers here both to the strong integration from the molecular level to the process technology level within the chemical sciences and to the intersections of the chemical sciences with all the natural sciences, agriculture, environmental science, and medicine, as well as with materials science, physics, information technology, and many other fields of engineering. Chapters 3 to 11 of the report then take up particular areas of fundamental or applied chemistry and chemical engineering. Each chapter starts with a specific list of some important challenges for the future. Then the chapter has a section on goals of the field, a section on progress to date to meet those goals, a section on challenges and opportunities for the future, and finally a section on why this is important. Chapter 3 examines synthesis and manufacturing, with an emphasis on the unique aspect of the chemical sciences. A key goal of the chemical sciences is the creation of molecules and materials that do not exist in nature. Just as astronomers endeavor to investigate and understand the inner secrets of the stars, chemists and chemical engineers seek to unravel the fundamental principles that govern the properties and reactions of atoms and molecules. But in the chemical sciences it is also common to extend the goal beyond what does exist to the synthesis and study of what could exist, and to the manufacturing of new chemical products. Synthetic chemistry combines both aspects. The combined efforts of chemists and chemical engineers can be used to invent new ways to make molecules and new ways to manufacture them—whether these molecules provide new substances or just a new source of known substances. The ability to design and synthesize new substances offers the possibility of improvement on what is found in nature—with both accomplishments and future opportunities that range from lifesaving drugs to materials that can help to make our lives safer and more pleasant. We conclude that synthesis and process engineering play a central role in our field. Synthesis is the key to creating the substances we study and work with; larger scale chemical processing is the only way most chemical technologies can be developed and realized. Chapter 4 discusses chemical and physical transformations of matter, both those that occur naturally in the environment and in living organisms and those that are invented by chemical scientists. The study of transformations spans the range from efforts to gain a fundamental understanding of naturally occurring
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering catalysts such as enzymes to the design of new catalysts for industrial processes. A century ago, chemists had only begun to interpret chemical transformations in terms of atoms, molecules, and chemical bonds—and now they are seeking ways to observe the details of reaction for an individual molecule. Dramatic changes have taken place in the chemical and physical processing of materials, where product properties and flow characteristics can be understood on the basis of intermolecular forces. This fundamental understanding can be used to design manufacturing methods with unprecedented reliability. In both synthesis and manufacturing, biochemical methods are increasingly important. The time scales for which measurements are made also have undergone a phenomenal evolution. A hundred years ago, it was difficult to measure events taking place at a time scale of less than a second, and by the middle of the 20th century, the limit had changed by only a few orders of magnitude. But as described in Chapter 4, advances in the chemical sciences have moved the frontier to the investigation of processes that take place on the femtosecond (10−15 s) time scale—the time scale at which individual chemical bonds are made and broken. We conclude that the opportunities for detailed understanding of chemical reaction pathways and of the mechanisms of physical transformations represent an exciting challenge for the future that will add to the fundamental science of our field and to its ability to manipulate reactions and processes for practical applications. The broad topic of analysis is treated in Chapter 5, which covers isolating, identifying, imaging, and measuring chemical substances and determining their molecular structures. The changes in capability and methodology are astounding. A century ago, Jacobus van’t Hoff and Emil Fischer received the first two Nobel prizes in chemistry, respectively, for proposing the theory of tetrahedral carbon and for synthesizing all eight stereoisomers of glucose to corroborate that theory. These “simple” determinations of chemical structure required years of work. By the mid-20th century, spectroscopic techniques had made it possible to investigate far more complicated structures, and to detect them at much lower levels. But measurements at the parts per million level were still a challenge, and structure determination was no easy task—even when nuclear magnetic resonance became available in the 1960s. Chemical instrumentation has changed the frontiers for measurement in astonishing ways since then. The speed of measurements has been reduced from hours to small fractions of a second, and measurements can be repeated quickly to provide high throughput for multiple samples. The control of chemical processes in real time is drastically improved with new measurement techniques. Routine analysis can be done on samples in the range of milligrams to micrograms rather than on samples of a gram or more. The size of molecules that can be analyzed in detail has grown from organic molecules with molecular weights of several hundred daltons to proteins and nucleic acid polymers that are millions of times larger. And the sensitivity of modern instruments has moved the frontiers of detection from the level of one mole toward that of a
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering single molecule, an astonishing change of more than 20 orders of magnitude. We conclude that the area of analysis and structure determination presents important and exciting needs and opportunities, challenges such as detecting toxic or explosive materials in the environment, detecting land mines, and making chemical manufacturing processes more efficient and environmentally friendly via real time control. Chapter 6 deals with computation and theory, from the most fundamental aspects to the role that this subject plays in manufacturing. The computer revolution has made it possible to approach a number of important goals: predicting the properties of unknown substances, predicting the pathways of chemical and physical processes, and designing optimal processes for manufacturing useful substances. However, these goals have not yet been fully achieved. When they have been, and the challenges in this field are met, we can expect to be able to create and manufacture new substances that have drastically shortened development times, thus bypassing substantial amounts of empirical experimental work and optimally meeting our needs in areas such as medicine and advanced materials. We conclude that this area of research has tremendous promise and importance, and that the opportunities should be pursued vigorously. Chapter 7 describes the interface of chemistry with biology and medicine, ranging from the basic understanding of the molecular processes of biology, through the contributions of chemistry in modern agriculture, to the important role that medicinal chemistry plays in our health. Much, indeed most, of the progress in modern biology has relied on discovering the chemistry that underlies biological phenomena. Among the myriad examples are discovery of the molecular structure of DNA and sequencing the human genome. However, we still face enormous tasks in our efforts to fully understand the chemistry of biological processes. Modern medicinal chemists have invented, and chemical engineers have learned how to manufacture, the medicines that have let us conquer many diseases, but there is still much to do. New technologies such as microarrays for gene sorting are driving biochemical sciences, while others such as engineering of tissue regeneration are arising from advances at the biochemical frontier. We conclude that this area is extremely important in both the opportunities for fundamental discovery and the challenges and opportunities for curing human diseases. Chapter 8 deals with the design and manufacture of materials, an area in which chemistry and chemical engineering play the central role; there is considerable overlap with the field of materials science, which is built on chemistry, chemical engineering, electrical engineering, and physics. We are familiar with such advances as modern plastics, paints, fabrics, and electronic materials, but great opportunities and challenges for the future still remain. As one example, materials with useful superconducting properties will have a huge impact on our lives if they can be developed in a way that permits practical transmission of large electrical currents over long distances without resistive loss. We conclude that the opportunities for the invention and production of novel materials with excit-
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering ing new properties make this one of the areas of greatest opportunity for future research and development. Chapter 9 addresses atmospheric and environmental chemistry, where there are both fundamental and practical challenges. In the fundamental area, chemists, chemical engineers, and other environmental scientists need to explore the detailed chemistry that occurs on our planet—in the atmosphere, the oceans, the lakes and rivers, and in the earth itself. This is part of the general drive to understand the world we live in. However, there are great practical consequences as well. We need to learn how we can live in a world with an increasing population that needs and desires many of the products of modern technology, while we at the same time ensure that we do not damage the environment. The goal is a system that is fully sustainable—that will safely provide the energy, chemicals, materials, and manufactured products needed by society while neither irreversibly depleting the earth’s scarce raw materials nor contaminating the earth with unhealthy by-products. We conclude that the basic understanding that will result from meeting the challenges in this area is absolutely critical for the future of the inhabitants of the earth, human and otherwise. Chapter 10 deals with energy, including alternative sources and possible approaches to solving problems that have serious environmental consequences. In our quest for suitable sources of energy, appropriate ways to transfer it, and efficient ways to use it, we need to develop an approach that is sustainable and will not exhaust our resources or pollute our environment. We conclude that the practical challenges in dealing with energy needs are enormously important, and that we will need significant new developments in basic science in order to meet those challenges. Chapter 11 addresses national and personal security, both the role that the chemical sciences can play in dealing with terrorist threats and the other ways in which national and personal security depend on current and future advances. There are serious challenges in this area. How can we detect chemical or biological attacks? How can we deal with them when they are detected? How can we provide improved materials and weapons to our armed forces, and to our civilian police? What can we contribute to increase the security of the average citizen? We conclude that this is an area where the chemical sciences are particularly central and relevant. The final chapter of this report, Chapter 12, provides our view of some of the steps that might be taken to enhance the effectiveness of chemistry and chemical engineering in contributing to human welfare and understanding. We conclude that chemists and chemical engineers need to be prepared to work increasingly in multidisciplinary teams, and that this will change the way we educate future chemical scientists. We conclude that chemists and chemical engineers must put much more effort into effective communication with the media, and with students from kindergarten up. We also urge that our profession make much more effort to attract women and minorities.
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering We urge that educators revise undergraduate and high school courses in chemistry to make them broadly appealing to students with a variety of interests, and that teachers in grades K-12 invite chemical scientists to speak with their students about the challenges and opportunities waiting for those who choose to become scientists. We also urge that students get into research as soon as possible, so they can learn what it is that scientists find so exciting. We urge that we cooperate with the media in explaining the achievements and goals of the chemical sciences, and that the general public encourage their sons and daughters to consider careers in science to help solve the challenges we have identified. We urge government agencies and private foundations to support the fundamental research that underlies applied science, in addition to supporting the applied science itself. We urge that chemically based industry also support university research and education, and continue progress in Green Chemistry, with its important environmental benefits. We conclude that the chemical sciences and engineering have not only a great past but an even more exciting future, but that we will need to communicate more effectively with our fellow citizens, and will need their support so that we can indeed make the contributions that we see as possible. The project on Challenges for the Chemical Sciences in the 21st Century will produce a series of reports in addition to this overview. These reports, each written by an independent committee and using input obtained at a corresponding workshop, also avoid the traditional disciplinary constraints of chemistry and chemical engineering. Instead, each workshop is organized around a specific area of societal need—materials and manufacturing, energy and transportation, national security and homeland defense, health and medicine, computing and communications, and environment. These topics were also discussed in the earlier BCST report, Critical Technologies: The Role of Chemistry and Chemical Engineering.4 Each report addresses the same set of questions in relation to the particular area of its focus: Discovery: what were the major discoveries and advances in the chemical sciences during the last several decades? Interfaces: what were the major discoveries—and what are the challenges—at the interfaces between the chemical sciences and such areas as biology, environmental science, electronics, medicine, and physics? Challenges: what grand challenges exist in the chemical sciences today, and how will advances at the interfaces create new challenges in the core disciplines? Infrastructure: what changes in structure and support will be required to permit future advances in the chemical sciences? 4 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 We believe our report and its sequels will be of value to those who want to know—and critically evaluate—the status and future goals of the many important sectors of the chemical sciences. What are they aiming to do, and how close are they to some of the goals? How should the chemical sciences be measured, as a field, against some of these goals? The chemical sciences must remain ambitious if the United States is to maintain its scientific and technological leadership, and if we are to make the maximum possible contribution to human welfare. The field will need to maintain its health and vigor if it is to 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 nation and shaping its policies to benefit all of our population, and indeed all of the world. The report closes with our vision of Some Grand Challenges for the Chemical Sciences. These are intended not to constrain the activity of research but to challenge the creativity of practicing scientists and engineers, to stimulate young people to join them in meeting these challenges, and to engender the enthusiasm of decision makers that is needed to support continued efforts of chemists and chemical engineers in their work on the Molecular Frontier. In this report we have tried to show, illustrating our arguments with a series of challenges, that the fields of chemistry and chemical engineering are extraordinarily broad in their range, and that they include many important areas in which opportunities for research abound. We have purposely not tried to prioritize these areas and challenges. Is it more important to fight terrorism, to cure cancer, or to prevent the degradation of our environment? Is it more important to understand the chemistry of life or to refine theory to the point at which we can predict the exact substance that should be created for some desired property and then predict how to manufacture it? These all are critical to our future, and all are challenges for the chemical sciences. Thus we hope that the great range of opportunities in the chemical sciences will resonate with the interests of many young people making career choices, and with a society that needs to encourage their choices. The Committee on Challenges for the Chemical Sciences in the 21st Century has attempted to view the roles and missions of chemistry and chemical engineering as broadly as possible. As we continue to push forward the frontiers of science, we will increasingly do so by working with our colleagues in other disciplines. In this way, the chemical sciences will be able to contribute in remarkable ways to an improved future for our country, for humanity, and for our planet. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously been considered unthinkable. A few of these are listed here as grand challenges, building on the challenges that are listed at the head of each chapter of the report. In some instances they may be realistic immediate goals, while in other cases they may be achieved in a more distant future. We encourage our colleagues in chemistry and
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering chemical engineering to give serious thought to these challenges, and to produce the advances in fundamental and applied research that will so greatly enhance scientific understanding and human welfare. Some Grand Challenges for Chemists and Chemical Engineers Learn how to synthesize and manufacture any new substance that can have scientific or practical interest, using compact synthetic schemes and processes with high selectivity for the desired product, and with low energy consumption and benign environmental effects in the process. This goal will require continuing progress in the development of new methods for synthesis and manufacturing. Human welfare will continue to benefit from new substances, including medicines and specialized materials. Develop new materials and measurement devices that will protect citizens against terrorism, accident, crime, and disease, in part by detecting and identifying dangerous substances and organisms using methods with high sensitivity and selectivity. Rapid and reliable detection of dangerous disease organisms, highly toxic chemicals, and concealed explosives (including those in land mines), is the first important step in responding to threats. The next important step for chemists and chemical engineers will be to devise methods to deal with such threats, including those involved in terrorist or military attacks. Understand and control how molecules react—over all time scales and the full range of molecular size. This fundamental understanding will let us design new reactions and manufacturing processes and will provide fundamental insights into the science of chemistry. Major advances that will contribute to this goal over the next decades include: the predictive computational modeling of molecular motions using large-scale parallel processing arrays; the ability to investigate and manipulate individual molecules, not just collections of molecules; and the generation of ultrafast electron pulses and optical pulses down to x-ray wavelengths, to observe molecular structures during chemical reactions. This is but one area in which increased understanding will lead to a greater ability to improve the practical applications of the chemical sciences. Learn how to design and produce new substances, materials, and molecular devices with properties that can be predicted, tailored, and tuned before production. This ability would greatly streamline the search for new useful substances, avoiding consider
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering able trial and error. Recent and projected advances in chemical theory and computation should make this possible. Understand the chemistry of living systems in detail. Understand how various different proteins and nucleic acids and small biological molecules assemble into chemically defined functional complexes, and indeed understand all the complex chemical interactions among the various components of living cells. Explaining the processes of life in chemical terms is one of the great challenges continuing into the future, and the chemistry behind thought and memory is an especially exciting challenge. This is an area in which great progress has been made, as biology increasingly becomes a chemical science (and chemistry increasingly becomes a life science). Develop medicines and therapies that can cure currently untreatable diseases. In spite of the great progress that has been made in the invention of new medicines by chemists, and new materials and delivery vehicles by engineers, the challenges in these directions are vast. New medicines to deal with cancer, viral diseases, and many other maladies will enormously improve human welfare. Develop self-assembly as a useful approach to the synthesis and manufacturing of complex systems and materials. Mixtures of properly designed chemical components can organize themselves into complex assemblies with structures from the nanoscale to the macroscale, in a fashion similar to biological assembly. Taking this methodology from the laboratory experimentation to the practical manufacturing arena could revolutionize chemical processing. Understand the complex chemistry of the earth, including land, sea, atmosphere, and biosphere, so we can maintain its livability. This is a fundamental challenge to the natural science of our field, and it is key to helping design policies that will prevent environmental degradation. In addition, chemical scientists will use this understanding to create new methods to deal with pollution and other threats to our earth. Develop unlimited and inexpensive energy (with new ways of energy generation, storage, and transportation) to pave the way to a truly sustainable future. Our current ways of generating and using energy consume limited resources and produce environmental problems. There are very exciting pros
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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering pects for fuel cells to permit an economy based on hydrogen (generated in various ways) rather than fossil fuels, ways to harness the energy of sunlight for our use, and superconductors that will permit efficient energy distribution. Design and develop self-optimizing chemical systems. Building on the approach that allows optimization of biological systems through evolution, this would let a system produce the optimal new substance, and produce it as a single product rather than as a mixture from which the desired component must be isolated and identified. Self-optimizing systems would allow visionary chemical scientists to use this approach to make new medicines, catalysts, and other important chemical products—in part by combining new approaches to informatics with rapid experimental screening methods. Revolutionize the design of chemical processes to make them safe, compact, flexible, energy efficient, environmentally benign, and conducive to the rapid commercialization of new products. This points to the major goal of modern chemical engineering, in which many new factors are important for an optimal manufacturing process. Great progress has been made in developing Green Chemistry, but more is needed as we continue to meet human needs with the production of important chemical products using processes that are completely harmless to the earth and its inhabitants. Communicate effectively to the general public the contributions that chemistry and chemical engineering make to society. Chemists and chemical engineers need to learn how to communicate effectively to the general public — both through the media and directly — to explain what chemists and chemical engineers do and to convey the goals and achievements of the chemical sciences in pursuit of a better world. Attract the best and the brightest young students into the chemical sciences, to help meet these challenges. They can contribute to critical human needs while following exciting careers, working on and beyond the molecular frontier.
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