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CHALLENGES FOR THE CHEMICAL SCIENCES IN THE 21 ST CENTURY N FORMATION AN D COMMUNICATIONS ORGANIZING COMMITTEE FOR THE WORKSHOP ON INFORMATION AND COMMUNICATIONS COMMITTEE ON CHALLENGES FOR THE CHEMICAL SCIENCES IN THE 21 ST CENTURY BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY DIVISION ON EARTH AND LIFE STUDIES NATIONAL RESEARCH COUNCI L OF THE NATIONAL ACADEMIES THE NATIONAL ACADEMIES PRESS Washington, D.C. www.nap.eciu

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THE NATIONAL ACADEMIES PRESS 500 Fifth Street, N.W. Washington, D.C. 20001 NOTICE: The project that is the subject of this report was approved by the Governing Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engineering, and the Insti- tute of Medicine. The members of the committee responsible for the report were chosen for their special competences and with regard for appropriate balance. Support for this study was provided by the National Research Council, the U.S. De- partment of Energy (DE-AT-OlOEE41424, BES DE-FG-02-OOER15040, and DE-ATO1- 03ER15386), the National Science Foundation (CTS-9908440), the Defense Advanced Research Projects Agency (DOD MDA972-01-M-0001), the U.S. Environmental Protec- tion Agency (R82823301), the American Chemical Society, the American Institute of Chemical Engineers, the Camille and Henry Dreyfus Foundation, Inc. (SG00-093), the National Institute of Standards and Technology (NA1341-01-2-1070 and 43NANB010995), and the National Institutes of Health (NCI-NO1-OD-4-2139 and NIGMS-NO1-OD-4-2139), and the chemical industry. All opinions, findings, conclusions, or recommendations expressed herein are those of the authors and do not necessarily reflect the views of the organizations or agencies that provided support for this project. International Standard Book Number 0-309-08721-X (Book) International Standard Book Number 0-309-52687-6 (PDF) Additional copies of this report are available from: National Academies Press 500 Fifth Street, N.W. Box 285 Washington, DC 20055 800-624-6242 202-334-3313 (in the Washington Metropolitan Area) http://www.nap.edu Copyright 2003 by the National Academy of Sciences. All rights reserved. Printed in the United States of America

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THE NATIONAL ACADEMIES Advisers to the Nation on Science, Engineering, and Medicine The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science and technology and to their use for the general welfare. Upon the authority of the charter granted to it by the Congress in 1863, the Academy has a mandate that requires it to advise the federal government on scientific and technical matters. Dr. Bruce M. Alberts is president of the National Academy of Sciences. The National Academy of Engineering was established in 1964, under the charter of the National Academy of Sciences, as a parallel organization of outstanding engineers. It is autonomous in its administration and in the selection of its members, sharing with the National Academy of Sciences the responsibility for advising the federal government. The National Academy of Engineering also sponsors engineering programs aimed at meet- ing national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. Wm. A. Wulf is president of the National Academy of ~ . . engmeermg. The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public. The Institute acts under the respon- sibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and, upon its own initiative, to identify issues of medical care, research, and education. Dr. Harvey V. Fineberg is president of the Institute of Medicine. The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad community of science and technology with the Academy's purposes of furthering knowledge and advising the federal government. Functioning in accordance with general policies determined by the Academy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the government, the public, and the scientific and engineering communities. The Council is administered jointly by both Academies and the Institute of Medicine. Dr. Bruce M. Alberts and Dr. Wm. A. Wulf are chair and vice chair, respectively, of the National Research Council. www. nationa l-academies.org

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ORGANIZING COMMITTEE: WORKSHOP ON INFORMATION AND COMMUNICATIONS RICHARD c. ALKIRE, University of Illinois, Urbana-Champaign, Co-Chair MARK A. RATNER, Northwestern University, Co- Chair PETER T. CUMMINGS, Vanderbilt University JUDITH c. HEMPEE, University of Texas, Austin KENDALL N. HOUK, University of California, Los Angeles KENNY B. LIPKOWITZ, North Dakota state University JuLlo M. OTTINO, Northwestern University L. . parsons IGNACIO E. GROSSMANN, Carnegie Mellon University (steering Committee) PETER G. WOLYNES, University of California, San Diego (steering Committee) SANGTAE KIM, Eli Lilly (BCST) JOHN c. TULLY, Yale University (BCST) Staff JENNIFER J. JACK1W, Program Officer SYBIL A. PAIGE, Administrative Associate DOUGLAS J. RABER, Senior Scholar DAVID c. RASMUSSEN, Program Assistant ERIC L. SHIPP, Postdoctoral Associate Id

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COMMITTEE ON CHALLENGES FOR THE CHEMICAL SCIENCES IN THE 21ST CENTURY RONALD BRESEOW, Columbia University, Co- Chair MATTHEW v. TIRRELL, University of California at Santa Barbara, Co-Chair MARK A. BARTEAU, University of Delaware JACQUELINE K. BARTON, California Institute of Technology CAROLYN R. BERTOZZI, University of California at Berkeley ROBERT A. BROWN, Massachusetts Institute of Technology ALICE p. GAST,1 Stanford University IGNACIO E. GROSSMANN, Carnegie Mellon University JAMES M. MEYER,2 DuPont co. ROYCE w. MURRAY, University of North Carolina at Chapel Hill PAUL J. REIDER, Amgen, Inc. WILLIAM R. ROUSH, University of Michigan MICHAEL L. SHULER, Cornell University JEFFREY J. SITROLA, Eastman Chemical Company GEORGE M. WHITESIDES ~ Harvard University PETER G. WOLYNES, University of California, San Diego RICHARD N. ZARE, Stanford University Stay JENNIFER J. JACK1W, Program Officer CHRISTOPHER K. MURPHY, Program Officer SYBIL A. PAIGE, Administrative Associate DOUGLAS J. RABER, Senior Scholar DAVID c. RASMUSSEN, Program Assistant ERIC L. SHIPP, Postdoctoral Associate DOROTHY ZOEANDZ, Director iCommittee member until July 2001; subsequently Board on Chemical Sciences and Technology (BCST) liaison to the committee in her role as BCST co-chair. 2Committee member until March 2002, following his retirement from DuPont. v

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BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY ALICE p. GAST, Massachusetts Institute of Technology, Co-Chair WILLIAM KEEMPERER, Harvard University, Co- Chair ARTHUR I. BIENENSTOCK, Stanford University A. WEEFORD CASTEEMAN, JR., The Pennsylvania state University ANDREA w. CHOW, Caliper Technologies Corp. THOMAS M. CONNALLY, JR., E. I. du Pont de Nemours & co. JEAN DE GRAEVE, Institut de Pathologic, Liege, Belgium JOSEPH M. DESIMONE, University of North Carolina, Chapel Hill, and North Carolina state University CATHERINE FENSEEAU, University of Maryland JON FRANKLIN, University of Maryland MARY L. GOOD, University of Arkansas, Little Rock RICHARD M. GROSS, Dow Chemical Company NANCY B. JACKSON, Sandia National Laboratory SANGTAE KIM, E1i Lilly and Company THOMAS J. MEYER, Los Alamos National Laboratory PAUL J. REIDER, Amgen, Inc. ARNOLD F. STANCEEE, Georgia Institute of Technology ROBERT M. SUSSMAN, Latham & Watkins JOHN c. TULLY, Yale University CHI-HUEY WONG, Scripps Research Institute Stay JENNIFER J. JACKIW, Program Officer CHRISTOPHER K. MURPHY, Program Officer SYBIL A. PAIGE, Administrative Associate DOUGLAS J. RABER, Senior Scholar DAVID c. RASMUSSEN, Program Assistant ERIC L. SHIPP, Postdoctoral Associate DOROTHY ZOEANDZ, Director v!

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Preface The Workshop on Information and Communications was held in Washington, D.C., on October 31-November 2, 2002. This was the third in a series of six work- shops in the study Challenges for the Chemical Sciences in the 21st Century. The task for each workshop was to address the four themes of discovery, interfaces, challenges, and infrastructure as they relate to the workshop topic (Appendix A). The Workshop on the Information & Communications brought together a diverse group of participants (Appendix F) from the chemical sciences who were addressed by invited speakers in plenary session on a variety of issues and chal- lenges for the chemical sciences as they relate to computational science and tech- nology. These presentations served as a starting point for discussions and com- ments by the participants. The participants were then divided into small groups that met periodically during the workshop to further discuss and analyze the rel- evant issues. Each group provided its discussions to the workshop as a whole. This report is intended to reflect the concepts discussed and opinions ex- pressed at the Workshop on Information and Communications, and it is not in- tended to be a comprehensive overview of all of the potential challenges that exist for the chemical sciences in the area of computing. The organizing commit- tee has used this input from workshop participants as a basis for the findings expressed in this report. However, sole responsibility for these findings rests with the organizing committee. This study was conducted under the auspices of the National Research Council's Board on Chemical Sciences and Technology, with assistance provided by its staff. The committee acknowledges this support. Richard C. Alkire and Mark A. Ratner, Co-Chairs, Organizing Committee for the Workshop on Information and Communications Challenges for the Chemical Sciences in the 21st Century . . via

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Acknowledgment of Reviewers This report has been reviewed in draft form by individuals chosen for their diverse perspectives and technical expertise, in accordance with procedures ap- proved by the National Research Council's (NRC's) Report Review Committee. The purpose of this independent review is to provide candid and critical comments that will assist the institution in making the published report as sound as possible and to ensure that the report meets institutional standards for objectivity, evidence, and responsiveness to the study charge. The review comments and draft manuscript remain confidential to protect the integrity of the deliberative process. We wish to thank the following individuals for their participation in the review of this report: C. Gordon Bell, Microsoft Bay Area Research Center Bruce A. Finlayson, University of Washington Sharon C. Glotzer, University of Michigan Peter Gund, IBM Life Sciences Kenneth M. Merz, Jr., The Pennsylvania State University David H. West, Dow Chemical Company Although the reviewers listed above have provided many constructive com- ments and suggestions, they were not asked to endorse the conclusions or recom- mendations nor did they see the final draft of the report before its release. The review of this report was overseen by Joseph G. Gordon II (IBM Almaden Re- search Center). Appointed by the National Research Council, he was responsible for making certain that an independent examination of this report was carried out in accordance with institutional procedures and that all review comments were carefully considered. Responsibility for the final content of this report rests en- tirely with the authoring committee and the institution. . . . vail

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Contents EXECUTIVE SUMMARY Background and Method, 2 Findings, 3 INTRODUCTION: THE HUMAN RESOURCE ACCOMPLISHMENTS Major Themes, 12 Some Specific Enabling Accomplishments, 14 OPPORTUNITIES, CHALLENGES, AND NEEDS Current Status, 22 Challenges, 23 1 7 12 21 4 INTERFACES: COOPERATION AND COLLABORATION ACROSS DISCIPLINES 29 Overarching Themes, 31 Targeted Design and Open-Ended Discovery, 31 Flow of Information Between People Within and Among Disciplines, 34 Multiscale Simulation, 39 Collaborative Environments, 44 Education and Training, 47 INFRASTRUCTURE: CAPABILITIES AND GOALS Research, 50 Education, 51 fix 49

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x Codes, Software, Data and Bandwidth, 53 Anticipated Benefits of Investment in Infrastructure, 55 APPENDIXES A Statement of Task B Biographies of the Organizing Committee Members C Workshop Agenda D Workshop Presentations, Charles H. Bennett, 71 Anne M. Chaka, 73 Juan J. de Pablo, 81 Thom H. Dunning, Jr., 86 Christodoulos A. Floudas, 116 Richard Friesner, 125 James R. Heath, 132 Dimitrios Maroudas, 133 Linda R. Petzold, 136 George C. Schatz,146 Larry L. Smarr, 152 Ellen Stechel, 157 Dennis J. Underwood, 170 E Biographies of Workshop Speakers F Participants G Reports from Breakout Session Groups CONTENTS 63 64 67 177 182 185