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AN ASSESSMENT OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY CHEMICAL SCIENCE AND TECHNOLOGY LABORATORY FISCAL YEAR 2009 Panel on Chemical Science and Technology Laboratory Assessments Board Division on Engineering and Physical Sciences THE NATIONAL ACADEMIES PRESS Washington, D.C. www.nap.edu

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THE NATIONAL ACADEMIES PRESS 500 Fifth Street, N.W. Washington, DC 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 panel responsible for the report were chosen for their special competences and with regard for appropriate balance. This study was supported by Contract No. SB3141-06-Z-0011, TO#6 between the National Academy of Sciences and the National Institute of Standards and Technology, an agency of the U.S. Department of Commerce. Any opinions, findings, conclusions, or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the agency that provided support for the project. International Standard Book Number-13: 978-0-309-14509-1 International Standard Book Number-10: 0-309-14509-0 Copies of this report are available from: Laboratory Assessments Board Division on Engineering and Physical Sciences National Research Council 500 Fifth Street, N.W. Washington, D.C. 20001 Additional copies of this report are available from the National Academies Press, 500 Fifth Street, N.W., Lockbox 285, Washington, DC 20055; (800) 624-6242 or (202) 334-3313 (in the Washington metropolitan area); Internet, http://www.nap.edu. Copyright 2009 by the National Academy of Sciences. All rights reserved. Printed in the United States of America

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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. Ralph J. Cicerone 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. Charles M. Vest 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. Ralph J. Cicerone and Dr. Charles M. Vest are chair and vice chair, respectively, of the National Research Council. www.national-academies.org

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PANEL ON CHEMICAL SCIENCE AND TECHNOLOGY JOHN L. ANDERSON, Illinois Institute of Technology, Chair DAVID E. ASPNES, North Carolina State University ANNA C. BALAZS, University of Pittsburgh MARK A. BARTEAU, University of Delaware BARBARA D. BOYAN, Georgia Institute of Technology MICHELLE V. BUCHANAN, Oak Ridge National Laboratory JEROME J. CUOMO, North Carolina State University JUAN J. de PABLO, University of Wisconsin-Madison JOSEPH S. FRANCISCO, Purdue University LUKE HANLEY, University of Illinois at Chicago CHARLES B. HARRIS, University of California, Berkeley YUE KUO, Texas A&M University-College Station DAN MAYDAN, Applied Materials, Inc. (retired) JOHN McDEVITT, University of Texas at Austin C. BRADLEY MOORE, University of California, Berkeley SUSAN V. OLESIK, Ohio State University ANUP K. SINGH, Sandia National Laboratories DARLENE J.S. SOLOMON, Agilent Laboratories LARRY F. THOMPSON, IPSSLP VERN W. WEEKMAN, JR., Exxon Mobil Technology (retired) W. HENRY WEINBERG, Draths Corporation Staff JAMES P. McGEE, Director CY L. BUTNER, Senior Program Officer LIZA HAMILTON, Administrative Coordinator EVA LABRE, Senior Program Assistant iv

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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 approved by the National Research Council’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: William Goddard III, California Institute of Technology, Juli Feigon, University of California, Los Angeles, R. Kenneth Marcus, Clemson University, James D. Olson, Dow Chemical Company (retired), and Gabor Somorjai, University of California, Berkeley. 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 Alton D. Slay, Warrenton, Virginia. 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 entirely with the authoring panel and the institution. v

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Contents SUMMARY 1 1 THE CHARGE TO THE PANEL AND THE ASSESSMENT PROCESS 3 2 ANALYTICAL CHEMISTRY DIVISION 5 Overview, 5 Response to Recommendations from the Previous Report, 6 Technical Merit, 6 Projects Within the Organic Chemical Metrology Group, 6 Projects Within the Inorganic Chemical Metrology Group, 7 Projects Within the Gas Metrology Group, 8 Summary, 9 3 BIOCHEMICAL SCIENCE DIVISION 11 Introduction, 11 Technical Merit, 11 Research Groups, 12 Crosscutting Research Team, 16 Infrastructure, 16 Objectives and Impact, 16 Conclusions, 17 4 CHEMICAL AND BIOCHEMICAL REFERENCE DATA DIVISION 19 Summary, 19 Technical Merit, 19 Chemical Reference Data Group, 20 Computational Chemistry Group, 20 Combustion and Kinetics Group, 21 Infrastructure, 21 Objectives and Impact, 22 Conclusions, 24 5 PROCESS MEASUREMENTS DIVISION 25 Summary, 25 Response to Recommendations from the Previous Report, 25 Technical Merit, 27 Infrastructure, 30 Objectives and Impact, 31 Conclusions, 31 6 SURFACE AND MICROANALYSIS SCIENCE DIVISION 33 Summary, 33 Response to Recommendations from the Previous Report, 33 vii

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Technical Merit, 34 Infrastructure and Support, 35 Objectives and Impact, 36 Conclusions, 36 7 THERMOPHYSICAL PROPERTIES DIVISION 38 Summary, 38 Response to Recommendations from the Previous Report, 38 Technical Merit, 38 Infrastructure, 40 External Interactions, 40 Information Dissemination, 40 Objectives and Impact, 41 Conclusions, 41 viii