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Executive Summary Since publication of the National Research Council (NRC) reports on chem- istry in 1985 and chemical engineering in 1988,~ 2 dramatic advances in informa- tion technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remark- ably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical en- terprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, infor- mation technology provided chemical science and technology with truly remark- able and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and informa- tion communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemi- cal industry; and the industry's major influence on the nation's health, environ- ment, security, and economic well-being. In planning the future of the chemical D.C., 1985. Frontiers in Chemical Engineering: Research Needs and Opportunities, National Research Council, National Academy Press, Washington, D.C., 1988. ~ Opportunities in Chemistry, National Research Council, National Academy Press, Washington,

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2 INFORMATION AND COMMUNICATION sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived. BACKGROUND AND METHOD In October 2002, as part of Challenges for the Chemical Sciences in the 21st Century, the Board on Chemical Sciences and Technology convened a workshop in Washington, D.C., on Information & Communications. The charge to the orga- nizing committee (Appendix A) addressed four specific themes: Discovery: What major discoveries or advances related to information and communications have been made in the chemical sciences during the last several decades? Interfaces: What are the major computing-related discoveries and chal- lenges at the interfaces between chemistry/chemical engineering and other disci- plines, including biology, environmental science, information science, materials science, and physics? . Challenges: What are the information and communications grand chal- lenges in the chemical sciences and engineering? Infrastructure: What are the issues at the intersection of computing and the chemical sciences for which there are structural challenges and opportuni- ties in teaching, research, equipment, codes and software, facilities, and per- sonnel? The workshop organizing committee assembled a group of top experts to deliver plenary lectures (Appendix C), and recruited an outstanding group of chemical scientists and engineers from academia, government, national labora- tories, and industrial laboratories to participate in the workshop (Appendix F). Through extensive discussion periods and breakout sessions, the entire group of participants provided valuable input during the course of the workshop. The re- sults of the breakout sessions appear in Appendix G. and written versions of the speakers' presentations are provided in Appendix D. In combination with other references cited in this report, the data collected at the workshop provide the basis for this report. The structure of the Workshop on Information & Communications followed that of the parent project and each of the other workshops that were held as part of the study of Challenges for the Chemical Sciences in the 21st Century (Materials and Manufacturing, Energy and Transportation, National Security and Homeland Defense, the Environment, and Health and Medicine).

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EXECUTIVE SUMMARY FINDINGS The information presented in this report enabled the organizing committee to reach a series of conclusions. Advances at the interface between information tech- nology and chemical technology and science are today revolutionizing the way that chemists and engineers carry out their work. Chapter 2 describes accom- plishments in the professional development and teaching of people; in methods, models, and databases; and in processes and materials. New tools offered by information technology are fundamentally reshaping research, development, and application activities throughout the chemical sciences. The traditional bound- aries between chemistry and chemical engineering are becoming more porous, benefiting both disciplines and facilitating major advances. 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 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 chemistry (1985) and chemical engineering (1988~. 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. Some of the major challenges to the chemical community can be advanced by IT. Opportunities are plentiful, and challenges and needs remain for further progress. Chapter 3 examines the current status of the research arena in the con- texts of computational methodology, training, databases, problem solving, opti- mization, communications capabilities, and supply-chain modeling. The chal- lenges are then described that will certainly arise, as computing capabilities and information technology continue to grow, and the modeling tasks for the chemi- cal community become more complex. Finding: There are major societal and civic problems that challenge the chemical community. These problems should be addressed by chemistry and chemical engineering, aided by IT advances. These societal issues include providing stewardship of the land, contributing

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4 INFORMATION AND COMMUNICATION to the betterment of human health and physical welfare, ensuring an informed citizenry through education, facilitating more thoughtful and informed deci- sion making, and protecting and securing the society. Finding: The nation's technological and economic progress can be ad- vanced by addressing critical needs and opportunities within the chemi- cal sciences through use of new and improved information technology tools. Bringing the power of IT advances to bear will greatly enhance both targeted design through multidisciplinary team efforts and decentralized curiosity- driven research of individual investigators. Both approaches are important, but they will depend upon IT resources in different ways. Finding: To sustain advances in chemical science and technology, new approaches and IT infrastructures are needed for the development, sup- port, and management of computer codes and databases. Significant breakthroughs are needed to provide new means to deal with complex systems on a rational basis, to integrate simulations with theory and experiment, and to construct multi-scale simulations of entire systems. Pervasive computing and data management will complement and aid the role of intuition in allowing science and engineering to take full advantage of human resources. Chapter 4 addresses the ways in which information technology and computation can provide new capabilities for cooperation and collaboration across disciplines. Training chemical scientists and engineers to take strategic advan- tage of advances in information technology will be of particular importance. Overarching themes such as targeted design, curiosity-driven research, flow of information, multiscale simulation, and collaborative environments will become increasingly significant as information technology becomes yet more capable and the chemical community undertakes even more intricate problems. Finding: Computation and information technology provide a key en- abling force for lowering barriers among the disciplines that comprise the chemical enterprise and closely related fields. Identification of mutual interests among disciplines and removal of the bar- riers to successful communication among constituencies are essential for in- creasing the overall effectiveness of the system. The processes of identifica- tion and removal are still in their infancy. Finding: Addressing critical challenges at the interfaces with other sci- entific and engineering disciplines will enable chemistry and chemical engineering to contribute even more effectively to the nation's techno- logical and economic progress.

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EXECUTIVE SUMMARY s The most important challenge involves people. Advances in IT that facilitate self-organization of problem-solving groups with common interests across disciplinary boundaries will impact strongly both understanding-based and application-driven projects. The essential resource driving the interface of IT and the chemical sciences is human ingenuity. Finding: The capability to explore in the virtual world will enable soci- ety to become better educated and informed about the chemical sciences. Conveying the intellectual depth, centrality, societal benefits, and creative challenges of molecular systems will be greatly facilitated by the use of modeling, visualization, data manipulation, and real-time responses. All of these new capabilities will provide unparalleled environments for learning, understanding, and creating new knowledge. Finding: The growing dependence of the chemical enterprise on use of information technology requires that chemical professionals have exten- sive education and training in modern IT methods. This training should include data structures, software design, and graphics. Because data and its use comprise such important aspects of chemistry and chemical engineering, and because appropriate use of IT resources can em- power unprecedented advances in the chemical arena, it is crucial that the appropriate training, at all levels, be a part of chemical education. Looking to the future, we need to build upon these advances to enable compu- tational discovery and computational design to become standard components of broad education and training goals in our society. In this way, the human resources will be available to create, as well as to realize and embrace, the capabilities, chal- lenges, and opportunities provided by the chemical sciences through advanced in- formation technology. Chapter 5 deals with capabilities and goals structural chal- lenges and opportunities in the areas of research, teaching, codes, software, data and bandwidth. Major issues of infrastructure must be addressed if the nation is to maintain and improve the remarkable economic productivity, scientific advances, and societal importance of the chemical sciences and technology. Finding: Federal research support for individual investigators and for curiosity-driven research is crucial for advances in basic theory, formal- isms, methods, applications, and understanding. History shows that the investment in long-term, high-risk research in the chemical sciences must be maintained to ensure continued R&D progress that provides the nation's technological and economic well-being. Large- scale, large-group efforts are complementary to individual investigator projects both are crucial, and both are critically dependent on next-genera- tion IT infrastructure.

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6 INFORMATION AND COMMUNICATION Finding: A strong infrastructure at the intersection with information technology will be critical for the success of the nation's research invest- ment in chemical science and technology. The infrastructure includes hardware, computing facilities, research support, communications links, and educational structures. Infrastructure enhance- ments will provide substantial advantages in the pursuit of teaching, research, and development. Chemists and chemical engineers will need to be ready to take full advantage of capabilities that are increasing exponentially. RECOMMENDATIONS These findings show that the intersection of chemistry and chemical engi- neering with computing and information technology represents a frontier ripe with opportunity. Major technical progress can be expected only if additional resources are provided for research, education, and infrastructure. While this re- port identifies many needs and opportunities, the path forward is not yet fully defined and will require additional analysis. Recommendation: Federal agencies, in cooperation with the chemical sciences and information technology communities will need to carry out a comprehensive assessment of the chemical sciences-information tech- nology infrastructure portfolio. The information provided by such an assessment will provide federal fund- ing agencies with a sound basis for planning their future investments in both disciplinary and cross-disciplinary research. Recommendation. In order to take full advantage of the emerging Grid- based IT infrastructure, federal agencies in cooperation with the chemical sciences and information technology communities should consider establishing several collaborative data-modeling environments. By integrating software, interpretation, data, visualization, networking, and commodity computing, and using web services to ensure universal access, these collaborative environments could impact tremendously the value of IT for the chemical community. They are ideal structures for distributed learn- ing, research, insight, and development on major issues confronting both the chemical community and the larger society.