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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering (2003)
Board on Chemical Sciences and Technology (BCST)

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering

BEYOND THE MOLECULAR FRONTIER

CHALLENGES FOR CHEMISTRY AND CHEMICAL ENGINEERING

Committee on Challenges for the Chemical Sciences in the 21st Century

Board on Chemical Sciences and Technology

NATIONAL RESEARCH COUNCIL
OF THE NATIONAL ACADEMIES

THE NATIONAL ACADEMIES PRESS
Washington, D.C.
www.nap.edu

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I

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering BEYOND THE MOLECULAR FRONTIER CHALLENGES FOR CHEMISTRY AND CHEMICAL ENGINEERING Committee on Challenges for the Chemical Sciences in the 21st Century Board on Chemical Sciences and Technology NATIONAL RESEARCH COUNCIL OF THE NATIONAL ACADEMIES THE NATIONAL ACADEMIES PRESS Washington, D.C. www.nap.edu

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering 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 Institute 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. Department of Energy (DE-AT-01-EE41424, BES DE-FG-02-00ER15040, and DE-AT01-03ER15386), the National Science Foundation (CTS-9908440), the Defense Advanced Research Projects Agency (DOD MDA972-01-M-0001), the U.S. Environmental Protection Agency (R82823301), the American Chemical Society, the American Institute of Chemical Engineers, the Camille and henry Dryfus Foundation (SG00-093), the National Institute of Standards and Technology (NA1341-01-2-1070 and 43NANB010995), the National Institutes of Health (NCI-N01-OD-4-2139 and NIGMS-N01-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: 0-309-08477-6 Library of Congress Control Number: 2003100913 Additional copies of this report are available from: The National Academies Press 500 Fifth St., NW 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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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering 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 meeting national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. William A. Wulf is president of the National Academy of Engineering. 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 responsibility 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. William A. Wulf are chairman and vice chairman, respectively, of the National Research Council. www.national-academies.org

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering COMMITTEE ON CHALLENGES FOR THE CHEMICAL SCIENCES IN THE 21ST CENTURY RONALD BRESLOW, Columbia University, Co-Chair MATTHEW V. TIRRELL, University of California, Santa Barbara, Co-Chair JACQUELINE K. BARTON, California Institute of Technology MARK A. BARTEAU, University of Delaware CAROLYN R. BERTOZZI, University of California, Berkeley ROBERT A. BROWN, Massachusetts Institute of Technology ALICE P. GAST,1 Massachusetts Institute of Technology IGNACIO E. GROSSMANN, Carnegie Mellon University JAMES M. MEYER,2 E. I. du Pont de Nemours & Co. ROYCE W. MURRAY, University of North Carolina, Chapel Hill PAUL J. REIDER, Amgen, Inc. WILLIAM R. ROUSH, University of Michigan MICHAEL L. SHULER, Cornell University JEFFREY J. SIIROLA, Eastman Chemical Company GEORGE M. WHITESIDES, Harvard University PETER G. WOLYNES, University of California, San Diego RICHARD N. ZARE, Stanford University Staff JENNIFER J. JACKIW, Program Officer CHRISTOPHER K. MURPHY, Program Officer RUTH MCDIARMID, Program Officer SYBIL A. PAIGE, Administrative Associate DOUGLAS J. RABER, Senior Scholar DAVID C. RASMUSSEN, Program Assistant DOROTHY ZOLANDZ, Director, BCST 1   Committee member until July 2001; subsequently BCST liaison to the committee in her role as co-chair of the Board on Chemical Sciences and Technology. 2   Committee membership ended March 2002, following Meyer’s retirement from DuPont.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY ALICE P. GAST, Massachusetts Institute of Technology, Co-Chair WILLIAM KLEMPERER, Harvard University, Co-Chair ARTHUR I. BIENENSTOCK, Stanford University A. WELFORD CASTLEMAN, JR., The Pennsylvania State University ANDREA W. CHOW, Caliper Technologies Corp. THOMAS M. CONNELLY, JR., E. I. du Pont de Nemours & Co. JEAN DE GRAEVE, Institut de Pathologie, Liège, Belgium JOSEPH M. DESIMONE, University of North Carolina, Chapel Hill, and North Carolina State University CATHERINE FENSELAU, 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 Laboratories SANGTAE KIM, Eli Lilly and Company THOMAS J. MEYER, Los Alamos National Laboratory PAUL J. REIDER, Amgen, Inc. ARNOLD F. STANCELL, Georgia Institute of Technology ROBERT M. SUSSMAN, Latham & Watkins JOHN C. TULLY, Yale University CHI-HUEY WONG, Scripps Research Institute Staff JENNIFER J. JACKIW, Program Officer CHRISTOPHER K. MURPHY, Program Officer RUTH MCDIARMID, Program Officer SYBIL A. PAIGE, Administrative Associate DOUGLAS J. RABER, Senior Scholar DAVID C. RASMUSSEN, Program Assistant DOROTHY ZOLANDZ, Director

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering This page in the original is blank.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Preface At the start of this project, the Committee solicited input from the chemical sciences community. The request for input was sent via e-mail to a large number of scientists and engineers, and a general request for information appeared in Chemical & Engineering News.1 The committee received many valuable ideas in response to these requests. Additional input from the broader community was obtained as the committee wrote this report, when individual members of the committee consulted with their colleagues to obtain specific and detailed technical input. The committee is pleased to acknowledge all these contributors; a listing of their names and affiliations is presented in Appendix C. 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 also acknowledges this support. Ronald Breslow and Matthew V. Tirrell Co-Chairs Committee on Challenges for the Chemical Sciences in the 21st Century 1   “Your Ideas, Please!” Madeleine Jacobs, Editor-in-Chief, Chemical & Engineering News, 78(14), April 3, 2000.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering This page in the original is blank.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering 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 approved by the 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 its 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 review of this report: Richard C. Alkire, University of Illinois, Urbana-Champaign John L. Anderson, Carnegie Mellon University John A. Armstrong, IBM Edwin A. Chandross, Bell Laboratories Pablo G. Debenedetti, Princeton University Louis C. Glasgow, DuPont Company Louis L. Hegedus, ATOFINA Chemicals, Incorporated Nancy B. Jackson, Sandia National Laboratories William Klemperer, Harvard University Tobin J. Marks, Northwestern University Kathlyn A. Parker, SUNY, Stony Brook Michael P. Ramage, Exxon-Mobil (retired) Martin Saunders, Yale University Randy Schekman, University of California, Berkeley Gabor A. Somorjai, University of California, Berkeley

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Karl K. Turekian, Yale University Paul S. Weiss, The Pennsylvania State University Although the reviewers listed above have provided many constructive comments and suggestions, they were not asked to endorse the conclusions or recommendations nor did they see the final draft of the report before its release. The review of this report was overseen by Pierre C. Hohenberg, Yale University, and R. Stephen Berry, University of Chicago. Appointed by the National Research Council, they were 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 entirely with the authoring committee and the institution.

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Contents     EXECUTIVE SUMMARY   1     Grand Challenges,   1 1   INTRODUCTION   11 2   THE STRUCTURES AND CULTURES OF THE DISCIPLINES: THE COMMON CHEMICAL BOND   16 3   SYNTHESIS AND MANUFACTURING: CREATING AND EXPLOITING NEW SUBSTANCES AND NEW TRANSFORMATIONS   22     Goals,   23     Progress to Date,   25     Challenges and Opportunities for the Future,   29     Why All This Is Important,   40 4   CHEMICAL AND PHYSICAL TRANSFORMATIONS OF MATTER   41     Goals,   41     Progress to Date,   42     Challenges and Opportunities for the Future,   52     Why All This Is Important,   54 5   ISOLATING, IDENTIFYING, IMAGING, AND MEASURING SUBSTANCES AND STRUCTURES   55     Goals,   55     Progress to Date,   57     Challenges and Opportunities for the Future,   68     Why All This Is Important,   70

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering 6   CHEMICAL THEORY AND COMPUTER MODELING: FROM COMPUTATIONAL CHEMISTRY TO PROCESS SYSTEMS ENGINEERING   71     Goals,   75     Progress to Date,   81     Challenges and Opportunities for the Future,   89     Why All This Is Important,   94 7   THE INTERFACE WITH BIOLOGY AND MEDICINE   95     Goals,   96     Progress to Date,   105     Challenges and Opportunities for the Future,   111     Why All This Is Important,   121 8   MATERIALS BY DESIGN   123     Goals,   124     Progress to Date,   126     Challenges and Opportunities for the Future,   138     Why All This Is Important,   146 9   ATMOSPHERIC AND ENVIRONMENTAL CHEMISTRY   148     Goals,   149     Progress to Date,   149     Challenges and Opportunities for the Future,   155     Why All This Is Important,   159 10   ENERGY: PROVIDING FOR THE FUTURE   160     Goals,   161     Progress to Date,   162     Challenges and Opportunities for the Future,   169     Why All This Is Important,   170 11   NATIONAL AND PERSONAL SECURITY   171     Goals,   172     Progress to Date,   172     Challenges and Opportunities for the Future,   174     Why All This Is Important,   178 12   HOW TO ACHIEVE THESE GOALS   180     Chemists and Chemical Engineers,   181     Educators,   184

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering     The Media,   184     The General Public,   185     Government and Private Foundations,   186     Industry,   189     Grand Challenges,   190     APPENDIXES         A Biographical Sketches of Steering Committee Members,   197     B Statement of Task,   202     C Contributors,   203     INDEX   209 Who of us would not be glad to lift the veil behind which the future lies hidden; to cast a glance at the next advances of our science and at the secrets of its development during future centuries? David Hilbert, 1900, Paris

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