SPECIAL REPORT

TAKING THE PULSE OF CHEMICAL SCIENCE
National Academies report extols the promise and challenges of chemistry and chemical engineering

REBECCA L. RAWLS, C&EN WASHINGTON

FINE-TUNED Probing key biomolecules on the atomic scale, such as in this X-ray crystal structure of the enzyme succinate dehydrogenase, is one frontier area where chemical sciences interface with biology. COURTESY OF SO IWATA, IMPERIAL COLLEGE OF LONDON

Chemical science is a rich, broad, and thriving area of research that encompasses the traditional fields of chemistry and chemical engineering. It has the potential in the next decade both to transform itself, through fundamental breakthroughs in understanding of molecular phenomena, and to make substantial contributions to improving human life and the environment.

Thus, the chemical sciences today offer many grand challenges that make it an exciting field to be working in and one that deserves the country's financial support.

So proclaims a new report, "Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering," prepared under the auspices of the National Research Council's Board on Chemical Sciences & Technology (BCST). The report is intended to provide a snapshot of where research in the chemical sciences stands today and to offer a vision of how advances that seem possible in the near term could contribute to a brighter future.

More than two years in the making, the report was prepared by a committee of 17 distinguished chemists and chemical engineers headed by Ronald Breslow, professor of chemistry at Columbia University, and Matthew V. Tirrell, dean of the college of engineering and professor of chemical engineering and materials at the University of California, Santa Barbara. The committee sought input from the broader chemical sciences community as well, and the report acknowledges more than 170 other contributors.

"Chemistry and chemical engineering have tremendous breadth and tremendous importance for humanity," Breslow says. "Our report doesn't focus on a few central goals--is it more important to cure cancer or to prevent terrorism, to understand the chemistry of life or to develop computer methods to predict the properties of an unknown substance? Instead, we have presented a summary of the achievements and remaining challenges for our field over a great range of pure and applied science."

"This report tries to present a vision of what the world could be like if we can make major progress on some of the grand challenges we lay out," Tirrell says. "It's possible to imagine a world substantially different from what we have now, based on progress that we think can be achieved in the next decade or so."

The report's challenges are indeed grand. One, for example, envisions being able to synthesize and manufacture any new substance with high-yield, low-energy consumption and only benign
environmental effects. Another challenge would find ways to predict and tailor the properties of any new substance before producing it. Others focus on societal benefits, such as developing new materials and measurement devices to protect citizens against terrorism, accidents, crime, and disease. Another challenge would understand the complex chemistry of Earth well enough to maintain the planet's livability, and another would develop unlimited and inexpensive energy. Yet all of these possibilities are firmly grounded in chemical research that's already taking place, the report makes clear. "Nothing went onto the list of grand challenges unless we could see a way to attack it," Tirrell says. (See page 41 for a the full list of grand challenges.)

"Beyond the Molecular Frontier" follows in the footsteps of three earlier National Research Council reports: two in chemistry and one in chemical engineering. The first of these appeared in 1965. Formally titled "Chemistry: Opportunities and Needs," it is usually referred to as the Westheimer Report after the chairman of the committee that prepared it, Harvard University chemistry professor Frank H. Westheimer.

Breslow PHOTO BY PETER CUTTS	Tirrell PHOTO BY PETER ALLEN, UC SANTA BARBARA

TWENTY YEARS LATER, in 1985, BCST commissioned a fresh look at chemistry's potential, titled "Opportunities in Chemistry." This report was prepared by a committee headed by George C. Pimentel, chemistry professor at the University of California, Berkeley. In 1988, the board sponsored a similar report on chemical engineering, titled "Frontiers in Chemical Engineering: Research Needs and Opportunities" and prepared by a committee headed by chemical engineering professor Neal R. Amundson of the University of Houston.

"I think the whole community values a reflective look at the research and educational landscape periodically, and these reports provide an opportunity to do that," says Alice P. Gast, cochair of BCST and its liaison to the committee that prepared the report. Gast is a professor of chemical engineering and vice president for research at Massachusetts Institute of Technology.

The new report covers both chemistry and chemical engineering, which reflects one of the significant changes that has taken place in these fields since the 1980s. Both fields have broadened their scope, moving into areas such as biology, nanotechnology, and materials science. Even more apparent is the growing middle ground between what were once seen as the separate territories of chemists on the one hand and chemical engineers on the other. The two fields now make a nearly seamless whole, Tirrell points out. He suggests that they overlap more than some chemists realize. "Chemical engineers identify very strongly with fundamental research in areas like catalysis, polymers, and nanotechnology," he notes, and chemists do, as well. "There are not any sharp walls between these two fields," he says, "so philosophically, it makes sense to talk about them in one report."

"The report reflects the chemical sciences themselves," says Jacqueline K. Barton, professor of chemistry at California Institute of Technology and a member of the report committee. "Like them, it has a multidisciplinary flavor, and there are so many different tentacles to it. I get excited and to some extent overwhelmed at how enormous this field is and how wide the impact is of what we do, from medicine to the environment to manufacturing. You can go on and on. Yet there's a thread of a molecular perspective that is in all of it, and I think this report well reflects that."

One of the problems the chemical sciences sometimes face both with funding agencies and in attracting students, Barton suggests, is this multidisciplinary character. "Too often people say, 'I didn't know that was chemistry!' " she says, "whether we are talking about biotechnology or polymer work or nanosciences. It's all chemistry, and that's what this report is all about."

Tirrell adds, "We hope the report will be seen as sophisticated enough to be inspirational and that it will provide adequate ammunition for those who are creating the exciting research agenda for the chemical sciences."

KEEP IT SMALL Microreactors, such as this 10-channel gas-liquid catalytic version, offer big advantages for highly exothermic reactions or those involving toxic compounds. Chemical engineers, in particular, have been making strides in research on these systems. PHOTO BY FELICE FRANKEL, MIT

UNLIKE EARLIER reports, "Beyond the Molecular Frontier" doesn't make specific recommendations to federal agencies to increase their support of research in the chemical sciences. That was a deliberate decision on the committee's part, its cochairs say. They see the report as a resource to use in working with agencies that support this research.

"The funding agencies draw on the same sources that we do to describe the research opportunities for the future," Tirrell says. "We don't think that the people in the Chemistry Division at the National Science Foundation, for example, need to be told most of the things that we say in this report. But we hope this document will put some powerful arguments in their hands to enable them to acquire and provide the support for the chemical sciences that we think they deserve."

Breslow says, "I believe the report makes a convincing case that chemistry and chemical engineering have made huge contributions to civilization, and that the problems we will solve in the future--which we have listed as challenges--will deal with humanity's greatest needs." By making that case, he hopes the report will serve two purposes: to attract young people to the field and to lead the public and the government to support chemical research.

The report is one part of a three-pronged effort by BCST to offer a new assessment of the chemical landscape. Another part is an eight-page "Challenges Brief," which Gast says is intended to make the highlights of the report more approachable for policymakers and the general public. The board also sponsored six three-day workshops that each focused on a particular area in which chemical research contributes to society. Reports from each workshop are the third part of the project. The first of these workshop reports, on national security and homeland defense, was published late last year. Over the next several months, reports will appear on materials and manufacturing, energy and transportation, health and medicine, information and communications, and the environment.

The workshop reports have direct input from a broader segment of the chemical community than the larger report does, and they provide a more in-depth discussion of their particular areas. They are also specifically intended to provide federal agencies with information that can guide their R&D investment.

Breslow, Tirrell, and perhaps other members of the committee will be visiting federal agencies that support chemical sciences research to bring the reports to their attention. "We think we can use the report as ammunition to support specific suggestions and requests," Breslow says. They hope that some of the organizations that sponsored the report--which include the American Chemical Society and the American Institute of Chemical Engineers--will find the report useful in their efforts, as well.

The report's other sponsors are NRC, Department of Energy, NSF, Defense Advanced Research Projects Agency, Environmental Protection Agency, National Institute of Standards & Technology, National Cancer Institute, Camille & Henry Dreyfus Foundation, and several chemical companies.

	LEAKY CORRAL Stadium-shaped enclosure, composed of individually placed iron atoms on a copper surface, tests the ability of researchers to contain surface- state electron density and modify its quantum properties. The structure shown does not contain the surface electron density, although similar, circular structures do. IBM ALMADEN RESEARCH CENTER

FUNDING AGENCIES are not the only audience the committee hopes to reach with this report. Equally important is the chemistry and chemical engineering community at large. "Researchers across the country and the world are really setting the agenda that we try to describe in this report," Tirrell points out. "So it's not as though this small committee created an agenda and is delivering it to the rest of the community. We've tried to represent the exciting agendas of the broad spectrum of chemical sciences. I think some people will see in this a gelling of a vision for the future that might change some of their research directions."

Breslow adds, "We hope our colleagues will look at the report and say that it makes the case for chemistry and chemical engineering very well and that it justifies all the effort that went into it."

There are other potential audiences, as well. For Barton, "the most important audience is the young people we can get excited to join us. We wanted to produce something that high school teachers can turn to when they are thinking about what areas students should be excited about going into."

Yet another important audience is the general public. "These are the people who put money in the hands of the agencies through the government," Tirrell points out. The grand challenges, in particular, are intended to both inspire and capture the imagination of the public.

As Breslow explains, "We tried to write the challenges in such a way that the public, without reading the rest of the report, could look at them and say, 'This sounds pretty interesting. I didn't know that chemists were worrying about things like that.' "

Although the report is being formally released on March 3, only "prepublication" copies are currently available, and those only online. The National Academies hopes to have some printed copies of the report in time for the spring national meetings of ACS and AIChE that take place later this month.

The report is coming out at a time when its potential audience may be especially open to its message. "I believe we currently have a very important 'teachable moment,' as they call it," Gast says. "Both the public and policymakers are giving heightened attention to science and technology." That attention comes, in part, because of the many technological advances in areas like health care, microelectronics, energy, and transportation, she explains. In addition, national security and concerns about new forms of terrorism and weapons that involve chemical and biological agents are focusing attention on science and technology.

"I think it's very important that our community find a voice to get the message out to policymakers and to the broader society on issues related to chemical sciences and chemical engineering," Gast says. "If we don't do it, nobody is going to do it for us."

Copies of "Beyond the Molecular Frontier" will be available from the National Academies Press, 500--5th St., N.W., Washington, DC 20001; (800) 624-6242; or online at http://www.nap.edu.

BY THE BOOK

Some Grand Challenges For Chemists And Chemical Engineers

"Beyond the Molecular Frontier" presents its overriding themes in the form of grand challenges or broad opportunities for chemical professionals to make contributions of huge potential benefit to society. Those opportunities are presented here just as they appear in the report:

• 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 considerable 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 prospects 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 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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