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2 Accomplishments The chemical sciences begin the twenty-first century with an enviable record of accomplishment in education, research, technology development, and societal impact. The record also extends to information technology (IT), where it works in both directions the chemical sciences are impacted by, as well as exert impact upon, information technology. MAJOR THEMES The chemical sciences and information technology form a mutually support- ive partnership. This dates to the early years when IT was still in the vacuum-tube age. The chemical sciences have provided construction modalities for computers, ranging from polyimide packaging to organic photoresists and chemical vapor deposition. Today chemical sciences contribute to the partnership in three major areas. The chemical sciences provide 1. people who develop and extend information technology through expertise that ranges from algorithm development to programming, from process and ma- terials research through database and graphics development, and from display technology research to mobile power sources; 2. theoretical models and methods on which software programs can be based, along with a huge amount of significant, wide-ranging, and unique data to con- struct crucial databases; and 3. processes and materials for construction of information networks and com- puters a microelectronic fabrication facility involves many processing opera- tions that are familiar to chemical engineers. 12

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ACCOMPLISHMENTS 13 In turn, information technology has provided for the chemical sciences a series of major enablers of processes and schemes for enriching both what chem- ists and chemical engineers can do and the ease with which they can do it. Languages and Representations: In addition to the traditional upper level programming languages, new approaches including scripting languages, markup languages, and structural representations have greatly facilitated the successful use of IT within the chemical sciences. These languages make it pos- sible to use distributed computers very efficiently. This can be useful in exploring multidimensional design, structure, and dynamics problems. Informatics and Databases: Starting with the remarkably complete and powerful informational database represented by Chemical Abstracts, we have witnessed in the last 20 years a striking development of databases, database rela- tionships, data-mining tools and tutorial structures. These enable the kind of re- search to be done in the chemical sciences that could never have been done be- fore. From something as straightforward as the Protein Data Bank (PDB)2 to the most subtle data-mining algorithms, information technology has permitted all scientists to use the huge resource of chemical data in a highly interactive, reaonably effective fashion. Other contributions include the developments of string representations for chemical structures. . Computing Capability, Integration, and Access: These have enabled cut- ting-edge work in the chemical sciences that resulted in a number of Nobel Prizes in Chemistry, National Medals of Technology, and National Medals of Science. More broadly, they have enabled research modalities within the chemical sci- ences that could not have been accomplished before the advent of computers. Much of this report is devoted to computational modeling and numerical theory- areas of research and development that didn't exist before 1950. Striking ex- amples such as quantum chemical calculations of molecular electronic structure, Monte Carlo calculations of equations of state for gases and liquids, or molecular dynamics simulations of the structures of high-temperature and high-pressure phases represent major extensions of the traditional concepts of chemistry. Inte- grated models for plant design and control, Monte Carlo models for mixtures, polymer structure and dynamics, and quantum and classical dynamics models of reaction and diffusion systems provide chemical engineers with an ability to pre- dict the properties of complex systems that, once again, was simply unobtainable before 1950. Bandwidth and Communication Capabilities: These have enabled new levels of collaboration for chemical scientists and engineers, who now have in- iA product of the American Chemical Society, http://www.cas.org/. 2The PDB is a repository for three-dimensional biological macromolecular structure data; http:// www.rcsb.org/pdb/; Berman, H. M.; Westbrook, Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. Nucleic Acids Research 2000, 28, 235-242.

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14 INFORMATION AND COMMUNICATION stantaneous access to information, to measurements, and to the control of entire systems. The impact of increased bandwidth typically has received less attention than that of advances in informatics and computing. However, it is key to much of the future societal and educational development of the chemical sciences to the processes that will allow chemists and chemical engineers to interact and collaborate with one another, with other scientists, with industrial and medical practitioners, and with users that require chemical information, methods, and models. Similarly, increases in network and memory bus speed have made com- putation a more powerful tool for modeling in chemical science. The emphasis on Moore's Law as a measure of steady increase in computing power is well known. Equally remarkable growth has also occurred in algorithm development. Figure 2-1 shows performance increases over the past three de- cades derived from computation methods as well as from supercomputer hard- ware, noting approximate dates when improvements were introduced. It may be recognized that growth in algorithm speed and reliability has had a significant impact on the emergence of software tools for the development and integration of complex software systems and the visualization of results. SOME SPECIFIC ENABLING ACCOMPLISHMENTS The chemical sciences have heavily influenced the field of information and communications during the past five decades. Examples are so common that we now take them for granted or even dismiss them as simply being a part of modern society. But in retrospect it is clear that scientists, engineers and technologists have used training in the chemical sciences to contribute significantly to informa- tion technology and its use. Chemical scientists have built methods, models, and databases to take advantage of IT capabilities, and they have explored and devel- oped materials from knowledge based at the molecular level. Some examples follow. j 1. People: Professionals with backgrounds in chemical science have provided a ma- jor intellectual resource in the industrial, government, and academic sectors of society. Such chemical problems as process design, optimization of photorefractive polymers, or organization and searching of massive databases are precisely the sort of complicated and demanding environment to provide excel- lent training for work in information technology policy and development. 2. Methods, Models, and Databases Modeling: A series of model chemistries has been developed and par- tially completed. This has facilitated the use of computational techniques- in a relatively straightforward way for specific problems such as molecular

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ACCOMPLISHMENTS :~4 ~03 :~o 1970 ~4 ]~C)3 :: art: 15 ~-~ ... .... ~~.. ~ ~ ~ ~ .... : ~ :~ ~ :' t:~ar~el :hl:ulti-~ri :] ~ ~II'llti;G~ridi ,`.~.~ - . _ ~ ~~i~dien~; 02 . ~ ~~6ac:~$si~~e ~~er-~;tel~ satin An > . : Oi~ ~Q:s fleet . ~ . ~ Sparse Gaussian El mination ~ , : :.: : ~ 9~D 1~990 2OOO 20~02 ,, ~^ ' :~ Hi: ~~ ~~,~-~.~.~.~.~ .-. ,~ ~ ~~ ~ ear .~ 1 ,.,. ~ ~ ~AScI White ]05 ~~ ~,': ~ AS 43:' ~1: : ~ .~ . :~ Weary ~Siu:,~r~ ~~~ r = : :: : :~ :~ . ~ ~ ~ ~ :: :~D / SOLO 1:~D ~~:9gO 20Q0: 2:~:~: FIGURE 2-1 Speedup resulting from software and hardware developments. Updated from charts in Grand Challenges: High Performance Computing and Communications, Office of Science and Technology Policy Committee on Physical, Mathematical and Engi- neering Sciences, 1992; SIAM Working Group on CSE Education, SIAMRev. 2001, 43:1, 163-177; see also L. Petzold, Appendix D. structure. The availability of quantum chemical codes has made it possible to solve, with high accuracy and precision, many problems associated with the ground state for organic molecules. This has been used extensively to solve problems spanning the range from molecules in outer space to drug design. Multiscale Computational Integration: The beginnings of multiscale understanding and methodologies are being developed. These include hierar- chical approaches such as using molecular dynamics to compute diffusion coefficients or materials moduli that in turn can allow extended scale de- scriptions of real materials, or using quantum chemistry to define electrical and optical susceptibility that can then be used in full materials modeling. Such efforts mark the beginnings of multiscale computational integration. Integrated Data Management: Computational bandwidth and extant databases are being utilized to develop user-friendly and integrated data man- agement and interpretation tools. Such utilities as Web of Science, Chemical

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16 INFORMATION AND COMMUNICATION Abstracts Online, and the structural libraries developed at Cambridge,3 Brookhaven,4 and Kyoto5 are examples of using information technology combined with chemical data to facilitate research and understanding at all levels. 3. Processes and Materials Optical Fibers: The development of optical fibers prepared from silica glass purified by removal of bubbles and moisture and capable of trans- m~tting light over great distances has made possible the communication backbone for the early twenty-first century. Photoresist Technology: The development of photoresist technology, based on polymer chemistry, has been an integral part of chip, packaging, and circuit board manufacturing for the past four decades. Copper Electrochemical Technology: The manufacture of complex microstructures for on-chip interconnects requires multiple layers of metalli- zation. Copper electrochemical technology was introduced by IBM in 1999 and is now used widely as a basic chip fabrication process. The process de- pends critically on the action of solution additives that influence growth pat- terns during electrodeposition. . Magnetic Films: Magnetic data storage is a $60 billion industry that is based on the use of thin film heads fabricated by electrochemical methods. Since their introduction in 1979, steady improvements in storage technology have decreased the cost of storage from $200/Mbyte to about $0.001/Mbyte today.6 Examples such as the preceding demonstrate that the remarkable IT advances we have seen in speed, data storage, and communication bandwidth have been facilitated in no small way by contributions from the chemical sciences. A recent article by Theis and Horn, of IBM, discusses basic research in the information technology industry and describes the ongoing indeed growing importance of nanoscale chemistry in the IT commun~ty.7 3The Cambridge Structural Database (CSD) is a repository for crystal structure information for organic and metal-organic compounds analyzed by X-ray or neutron diffraction techniques, http:// www. cod c. cam. ac. uk/prods/csd/csd . html. 4The PDB; see footnote 3. 5The Kyoto Encyclopedia of Genes and Genomes (KEGG) is a bioinformatics resource for genome information, http://www.genome.ad.jp/kegg/. 6Romankiw, L.T. J. Mag. Soc. Japan 2000, 24:1. 7Theis, T. N.; Horn, P. p44.html. Physics Today 2003, 56(7); http://www.physicstoday.org/vol-56/iss-7/

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ACCOMPLISHMENTS 17 Finding: Advances in the chemical sciences are enablers for the develop- ment of information technology. Breakthroughs from molecular assembly to interface morphology to process control are at the heart of next-generation IT hardware capabilities. These advances impact computer speed, data storage, network bandwidth, and dis- tributed sensors, among many others. In turn, effective deployment of IT advances within the chemical enterprise will speed discovery of yet more powerful IT engines. The flow of information and influence goes in both directions; just as chem- istry and chemical engineering have had a significant influence on the develop- ment of computing, information technology has helped to produce major advances in chemical science and engineering. Examples include the following: . Computer-Aided Drug Design: This has become a significant contributor in the discovery and development of new pharmaceuticals. Some examples of molecules created with the direct input of computational chemistry include the antibacterial agent norfloxacin, the glaucoma drug dorzolamide hydrochloride marketed as Trusopt, indinavir sulfate marked as Crixivan, the protease inhibitor for AIDS, marketed as Norvir, the herbicides metamitron and bromobutide, and the agrochemical fungicide myclobutanil. Simulation and Computational Methods for Design and Operation: These techniques are used for something as simple as a new colorant or flavor species to something as complicated as the integrated design and real-time optimization of a chemical plant or a suicide enzyme inhibitor. Predictive capabilities are now good enough to obtain phase diagrams for real gases with accuracies exceeding most experiments. Simulations are now beginning to address more complex systems, including polymers, biomolecules, and self-assembling systems. Molecular dy- namics (MD) simulation of billions of atoms is now possible, permitting both understanding and prediction of such phenomena as phase and fracture behavior. Integrated Control and Monitoring Systems: This approach recently per- mitted the IBM Corporation to dedicate a multibillion-dollar semiconductor fab- rication line in East Fishkill, New York, that is controlled almost entirely by computers and employs remarkably few people to maintain production. . Chemoinformatics: A new area of chemical science has begun, one that often is called chemoinformatics (one negative aspect of information technology is the ugliness of some of the new words that it has engendered). Chemoinformatics is defined as the "application of computational techniques to the discovery, management, interpretation and manipulation of chemical infor- mation and data."8 It is closely related to the growth of such techniques as high- ~Naturejobs 2002, 419, 4-7.

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18 INFORMATION AND COMMUNICATION throughput screening and combinational chemistry, and is a strong growth area both in employment and in its ability to use fundamental knowledge to yield practical advances. Molecular Electronic Structure Calculations: This capability has become available to the community in a number of integrated computer codes. These make it possible for chemists, engineers, physicists, astronomers, geologists, and educators to model the structure and properties of a given molecule (within lim- its) to high accuracy. This ability has led to a new way of doing science, based not on artificial models but on accurate quantum calculations of actual chemical spe- cies. In some cases, accurate calculations can replace experiments that are expen- sive or dangerous or involve animals. In a curious way, some of the important accomplishments in chemical sci- ence with respect to information technology involve realization of strengths and definition in other areas fields that can (or perhaps must) in the future take advantage of exponential advances in IT implied by Moore's Law.9 These ac- complishments address fundamental issues or enabling methods to solve major problems, often outside the chemical sciences, as illustrated by the following examples: The chemical industry does a far better job than either universities or government laboratories of integrating capabilities and training across disciplines and backgrounds. The ability to integrate expertise is absolutely crucial to the success of modeling efforts in the chemical, pharmaceutical, and energy sectors. Areas that have data streams rich enough to require truly massive data management capability have undergone major development. These areas include combinatorial chemistry, the use of microfluidics to study catalysts, and the rap- idly expanding capability to label enormous numbers of individual objects, such as cans of soup or shipping parcels using, for example, inexpensive polymer- based transistor identification tags. Remarkable advances in security, economy, and environmental assurance can follow from computational monitoring, model- ing, and communicating in real time the flow of these material objects within society. Supply-chain optimization and process optimization are showing initial success. Full utilization of such capabilities can have significant positive impact on the competitiveness and capability of industrial production, homeland defense and security, and the quality of the environment. Integrated modeling efforts are proving highly valuable to industry in such areas as drug design and properties control. Richard M. Gross, vice president and 9Moore, G.E., Electronics 1965, 38 (8) 114-117; http://www.intel.com/research/silicon/ mooreslaw.htm.

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ACCOMPLISHMENTS 19 director of research and development for the Dow Chemical Company, described at another workshops the critically important role of computational chemistry in designing the low-k (low dielectric constant) resin, SILK. The dielectric, me- chanical, and thermal properties of a large group of polymers were predicted computationally in order to identify a much narrower group of targets on which synthetic efforts were focused. Close integration of computation and chemistry during very early stages of discovery and process invention were key for getting sample material into the marketplace within six months of the original go-ahead for pursuing the idea. In many areas, simulation capabilities now make it possible to go beyond simplistic models to truly integrated, high-accuracy simulations that can provide an accurate guide to the properties of actual structures. Simulations combine the scientist' s search for truth with the engineer' s desire for targeted design, the de- terministic solution of well-defined sets of equations with the use and under- standing of stochastic and probabilistic arguments, and the targeted strengths of the research institute with the multilevel demands of R&D business. Sophisti- cated simulation tools that combine all of these aspects are beginning to be devel- oped, and they constitute a major advance and opportunity for chemical science. Perhaps the most significant accomplishment of all is the fundamental re- shaping of the teaching, learning, and research and development activities that are likely to be carried out in the chemical sciences by taking strategic advantage of new information technology tools. Within chemical engineering and chemis- try, we are approaching an era of "pervasive computing." In this picture, compu- tation and information will be universal in the classroom, the laboratory, and manufacturing areas. Already, organic chemists use databases and data mining to suggest molecular structures, quantum chemistry to predict their stability, and statistical mechanics methods (Monte Carlo, molecular dynamics) to calculate their properties and interactions with other species. What once was the esoteric domain of the theoretical chemist now encompasses scientists and engineers from high schools to seasoned professionals. This integration of modeling, simulation, and data across many sectors of the society is just beginning, but it is already a major strength and accomplishment. Finding: Boundaries between chemistry and chemical engineering are becoming increasingly porous, a positive trend that is greatly facilitated by information technology. This report contains numerous examples of ways in which databases, com- puting, and communications play a critical role in catalyzing the integration 10Reducing the Time from Basic Research to Innovation in the Chemical Sciences, A Workshop Report to the Chemical Sciences Roundtable, National Research Council, The National Academies Press, Washington, D.C., 2003.

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20 INFORMATION AND COMMUNICATION of chemistry and chemical engineering. The striking pace of this integration has changed the way chemical scientists and engineers do their work, com- pared to the time of publication of the previous National Research Council reports on chemistryll (1985) and chemical engineeringl2 (1988~. Among the many examples of this trend is the study on Challenges for the Chemical Sciences in the 21st Century. The integration of chemistry and chemi- cal engineering is a common thread that runs throughout the report Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering, i3 as well as the six accompanying reports on societal needs (of which this report is one).~4 i5 i6 i7 i~ These describe both the progress and the future needs for in- creasing cooperation that will link chemical science and chemical technology. Many of the barriers and interfaces are discussed in this report, but further analysis and action will be needed on many fronts by individual scientists and engineers and by administrators and decision makers in universities and indi- vidual departments, in companies and federal laboratories, and in those agencies that provide financial support for the nation's research investment in the chemical sciences. Opportunities in Chemistry, National Research Council, National Academy Press, Washington, D.C., 1985. 12Frontiers in Chemical Engineering: Research Needs and Opportunities, National Research Coun- cil, National Academy Press, Washington, D.C., 1988. i3Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering, National Research Council, The National Academies Press, Washington, D.C., 2003. i4Challenges for the Chemical Sciences in the 21st Century: National Security & Homeland De- fense, National Research Council, The National Academies Press, Washington, D.C., 2002. Challenges for the Chemical Sciences in the 21st Century: Materials Science and Technology, National Research Council, The National Academies Press, Washington, D.C., 2003. Challenges for the Chemical Sciences in the 21st Century: Energy and Transportation, National Research Council, The National Academies Press, Washington, D.C., 2003 (in preparation). i7Challenges for the Chemical Sciences in the 21st Century: The Environment, National Research Council, The National Academies Press, Washington, D.C., 2003 .. Challenges for the Chemical Sciences in the 21st Century: Health and Medicine, National Re- search Council, The National Academies Press, Washington, D.C., 2003 (in preparation).