TRANSFORMING COMBUSTION RESEARCH THROUGH CYBERINFRASTRUCTURE

Committee on Building Cyberinfrastructure for Combustion Research

Board on Mathematical Sciences and Their Applications

Division on Engineering and Physical Sciences

Computer Science and Telecommunications Board

Division on Engineering and Physical Sciences

Board on Chemical Sciences and Technology

Division on Earth and Life Studies

NATIONAL RESEARCH COUNCIL
OF THE NATIONAL ACADEMIES

THE NATIONAL ACADEMIES PRESS

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TRANSFORMING COMBUSTION RESEARCH THROUGH CYBERINFRASTRUCTURE Committee on Building Cyberinfrastructure for Combustion Research Board on Mathematical Sciences and Their Applications Division on Engineering and Physical Sciences Computer Science and Telecommunications Board Division on Engineering and Physical Sciences Board on Chemical Sciences and Technology Division on Earth and Life Studies

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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 Gov- erning Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engi - neering, 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. This project was supported by the Air Force Office of Scientific Research under Contract Number FA9550-08-1-0447, the National Institute of Standards and Tech- nology under Contract Number 60NANB9D9023, the National Science Founda - tion under Contract Number CBET-08333591, and the Department of Energy under Contract Number DE-08NT0007000. Any opinions, findings, conclusions, or recommendations expressed in this publication are those of the author(s) and do not necessarily reflect the view of the organizations or agencies that provided support for the project. International Standard Book Number-13: 978-0-309-16387-3 International Standard Book Number-10: 0-309-16387-0 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. Suggested citation: National Research Council. 2010. Transforming Combustion Research Through Cyberinfrastructure. Washington, D.C.: The National Acad - emies Press. Copyright 2011 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 govern - ment 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 char- ter of the National Academy of Sciences, as a parallel organization of outstand - ing 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 Sci- ences in 1916 to associate the broad community of science and technology with the Academy’s purposes of furthering knowledge and advising the federal govern- ment. Functioning in accordance with general policies determined by the Acad- emy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing ser- vices to the government, the public, and the scientific and engineering communi- ties. 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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COMMITTEE ON BUILDING CYBERINFRASTRUCTURE FOR COMBUSTION RESEARCH MITCHELL D. SMOOKE, Yale University, Chair JOHN B. BELL, Lawrence Berkeley National Laboratory JACQUELINE H. CHEN, Sandia National Laboratories MEREDITH B. COLKET III, United Technologies Research Center THOMAS H. DUNNING, University of Illinois at Urbana-Champaign DENNIS GANNON, Microsoft Corporation WILLIAM H. GREEN, Massachusetts Institute of Technology CHUNG K. LAW, NAE,1 Princeton University MIRON LIVNY, University of Wisconsin-Madison MARK LUNDSTROM, NAE, Purdue University C. BRADLEY MOORE, NAS,2 University of California, Berkeley CAROLE L. PALMER, University of Illinois at Urbana-Champaign ARNAUD TROUVÉ, University of Maryland CHARLES WESTBROOK, Lawrence Livermore National Laboratory Staff SCOTT WEIDMAN, Director, Board on Mathematical Sciences and Their Applications NEAL GLASSMAN, Study Director BARBARA WRIGHT, Administrative Assistant 1 NAE, National Academy of Engineering. 2 NAS, National Academy of Sciences. v

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BOARD ON MATHEMATICAL SCIENCES AND THEIR APPLICATIONS C. DAVID LEVERMORE, University of Maryland, Chair TANYA STYBLO BEDER, SBCC Group, Inc. PHILIP A. BERNSTEIN, Microsoft Corporation PATRICIA FLATLEY BRENNAN, University of Wisconsin-Madison EMERY N. BROWN, Massachusetts Institute of Technology GERALD G. BROWN, U.S. Naval Postgraduate School RICARDO CABALLERO, Massachusetts Institute of Technology L. ANTHONY COX, JR., Cox Associates BRENDA L. DIETRICH, IBM T.J. Watson Research Center SUSAN J. FRIEDLANDER, University of Southern California PETER WILCOX JONES, NAS, Yale University KENNETH L. JUDD, The Hoover Institution CHARLES M. LUCAS, Osprey Point Consulting JAMES C. McWILLIAMS, NAS, University of California, Los Angeles VIJAYAN N. NAIR, University of Michigan CLAUDIA NEUHAUSER, University of Minnesota J. TINSLEY ODEN, NAE, University of Texas at Austin DONALD G. SAARI, NAS, University of California, Irvine J.B. SILVERS, Case Western Reserve University GEORGE SUGIHARA, University of California, San Diego KAREN VOGTMANN, Cornell University BIN YU, University of California, Berkeley Staff SCOTT WEIDMAN, Director NEAL GLASSMAN, Senior Program Officer BETH DOLAN, Financial Associate BARBARA WRIGHT, Administrative Assistant vi

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COMPUTER SCIENCE AND TELECOMMUNICATIONS BOARD ROBERT F. SPROULL, NAE, Sun Microsystems, Inc., Chair PRITHVIRAJ BANERJEE, Hewlett-Packard Company STEVEN M. BELLOVIN, NAE, Columbia University SEYMOUR GOODMAN, Georgia Institute of Technology JOHN E. KELLY III, IBM Research JON KLEINBERG, NAE, Cornell University ROBERT KRAUT, Carnegie Mellon University SUSAN LANDAU, Radcliffe Institute for Advanced Study DAVID LIDDLE, US Venture Partners WILLIAM H. PRESS, NAS, University of Texas at Austin PRABHAKAR RAGHAVAN, NAE, Yahoo! Labs DAVID E. SHAW, D.E. Shaw Research ALFRED Z. SPECTOR, NAE, Google, Inc. JOHN SWAINSON, Silver Lake Partnership PETER SZOLOVITS, IOM,3 Massachusetts Institute of Technology PETER J. WEINBERGER, Google, Inc. ERNEST J. WILSON, University of Southern California Staff JON EISENBERG, Director RENEE HAWKINS, Financial and Administrative Manager HERBERT S. LIN, Chief Scientist LYNETTE I. MILLETT, Senior Program Officer EMILY ANN MEYER, Program Officer ENITA A. WILLIAMS, Associate Program Officer VIRGINIA BACON TALATI, Associate Program Officer SHENAE BRADLEY, Senior Program Assistant ERIC WHITAKER, Senior Program Assistant 3IOM, Institute of Medicine. vii

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BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY RYAN R. DIRKX, Arkema, Inc., Co-Chair C. DALE POULTER, NAS, University of Utah, Co-Chair ZHENAN BAO, Stanford University ROBERT G. BERGMAN, University of California, Berkeley HENRY E. BRYNDZA, E.I. du Pont de Nemours and Company EMILY A. CARTER, NAS, Princeton University PABLO G. DEBENEDETTI, Princeton University CAROL J. HENRY, George Washington University CHARLES E. KOLB, Aerodyne Research, Inc. JOSEF MICHL, University of Colorado MARK A. RATNER, Northwestern University ROBERT E. ROBERTS, Science and Technology Policy Institute, Institute for Defense Analyses DARLENE SOLOMON, Agilent Technologies ERIK J. SORENSEN, Princeton University WILLIAM C. TROGLER, University of California, San Diego Staff DOROTHY ZOLANDZ, Director KATHRYN HUGHES, Program Officer TINA MASCIANGIOLI, Senior Program Officer ERICKA McGOWAN, Program Officer AMANDA CLINE, Administrative Assistant SHEENA SIDDIQUI, Research Associate viii

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Preface In January 2009, the Multi-Agency Coordinating Committee on Com- bustion Research (MACCCR) requested that the National Research Coun- cil (NRC) conduct a study of the structure and use of a cyberinfrastructure (CI) for combustion research. MACCCR is an informal group of program managers within the federal government that coordinates joint initia- tives in basic research involving combustion and keeps group members informed of one another’s activities. It consists of representatives from the Air Force Research Laboratory, the Army Research Office, the Office of Naval Research, the Strategic Environmental Research and Develop- ment Program of the Department of Defense (DOD), the Energy Efficiency and Renewable Energy Program of the Department of Energy (DOE), the National Energy Technology Laboratory of DOE, the DOE Office of Sci - ence, the Federal Aviation Administration, the National Aeronautics and Space Administration, the National Science Foundation, and the National Institute of Standards and Technology. The combustion research community had already developed a strong foundation for the proposed study through a series of three workshops that shared perspectives and some best practices already developed within portions of the community. Those workshops were held in Feb- ruary and April 2006 and March 2007. They played an important role in exploring selected issues related to CI and in building community interest in the topic. In response to MACCCR’s 2009 request, the NRC assembled the Com- mittee on Building Cyberinfrastructure for Combustion Research under ix

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x PREFACE the Board on Mathematical Sciences and Their Applications, the Com- puter Science and Telecommunications Board, and the Board on Chemi - cal Sciences and Technology to carry out this study. This committee was given the following charge: 1. Identify opportunities to improve combustion research through computational infrastructure (CI)1 and the potential benefits to applications; 2. Identify the necessary CI elements (hardware, data management, algorithms, software, experimental facilities, people, support, etc.) through examination of existing CI in combustion research and education and CI experience in other, analogous fields. Evaluate the accessibility, sustainability, and economic models for various approaches, and identify positive and cautionary experiences; 3. Identify CI that is needed for education in combustion science and engineering and how education in those fields should change to prepare students for CI-enabled endeavors; 4. Identify human, cultural, institutional, and policy challenges and discuss how other fields are addressing them; 5. Estimate the resources (funding, manpower, facilities) needed to provide stable, long-term CI for research in combustion; 6. Recommend a plan for enhanced exploitation of CI for combustion research, taking into account possible leveraging of CI being devel- oped for computational science and engineering more generally. In order to conduct this study, the Committee on Building Cyberin - frastructure for Combustion Research met four times between March 9, 2009, and January 20, 2010, in Washington, D.C., and in Irvine, California. It was briefed by representatives of cyberinfrastructures for several sci - entific communities other than the combustion community and reviewed information provided by these speakers and others. 1 For the purposes of this charge, “CI” is used to abbreviate “computational infrastruc - ture.” In the remainder of this report, “CI” stands for “cyberinfrastructure.”

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Acknowledgments 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 pub - lished 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: M. Gurhan Andac, University of Southern California, Christine Borgman, University of California, Los Angeles, Sayeed Chaudhury, Johns Hopkins University, Robert Dibble, University of California, Berkeley, Rudolph Eigenmann, Purdue University, and Ruth Pordes, Fermilab. Although the reviewers listed above have provided many construc- tive 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 Phillip Colella, E.O. Lawrence Berkeley National Laboratory. Appointed by the National Research Council, he was responsible for making certain that xi

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xii ACKNOWLEDGMENTS 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. The committee also acknowledges the valuable contribution of the following individuals, who provided input at the meetings on which this report is based: Michael Frenklach, University of California, Berkeley, Jeffrey Grethe, University of California, San Diego, Thuc Hoang, Department of Energy, Walter Polansky, Department of Energy, Edward Seidel, National Science Foundation, Douglas Talley, Air Force Research Laboratory, Phillip Westmoreland, National Science Foundation, and Frank Wüerthwein, University of California, San Diego.

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Contents SUMMARY 1 1 INTRODUCTION 7 Alternative Energy Sources, 8 Cyberinfrastructure in Combustion, 11 Organization of the Report, 12 References, 13 2 CYBERINFRASTRUCTURE 14 Defining “Cyberinfrastructure,” 14 Building a Community Cyberinfrastructure as Distributed Collaboration, 20 The Challenges Facing a Combustion Cyberinfrastructure, 21 The Petascale Frontier and the Exascale Challenge, 22 Cyberinfrastructure and Digital Research Collections, 23 Evolution of Data Collections, 24 Data-Curation Aims and Challenges, 25 Filling Data Gaps, 29 Aligning with the Combustion Community, 30 Measuring Progress, 32 Expanding Access to the Community, 32 Science Gateways, 33 NanoHUB, 34 Cloud Computing, 37 xiii

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xiv CONTENTS Scientific Work Flow, 38 References, 39 3 COMBUSTION AND CYBERINFRASTRUCTURE 41 Overview, 41 How Individual Researchers Would Benefit from a Combustion Cyberinfrastructure, 43 A Hierarchical Approach to Combustion Modeling, 44 Combustor Configurations, 45 Models, Submodels, and Reductions, 49 Data and Data Flow, 57 Species-Based Data, 57 Chemical Databases, 58 Continuum-Based Data, 59 Data Flow, 63 Cyberinfrastructure: A New Mode of Organization for a Community-Level Vision in Combustion Research, 65 References, 66 4 RECOMMENDATIONS 68 A Cyberinfrastructure to Connect Combustion Research Communities, 70 Organizational Structure of Proposed Cyberinfrastructure, 71 Implementation Plan, 72 A Cyberinfrastructure as an Educational Tool, 74 Changes in Educational Programs, 74 Educational Components, 75 Budgetary Issues, 76 References, 78 APPENDIXES A The GRIMech Model 81 B CHEMKIN Chemical Kinetics Software 83 C Direct Numerical Simulations 86 D Chemical Kinetic Reaction Mechanisms 88 E Committee Meeting Agendas 91 F Biographies of the Committee Members 95