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Suggested Citation:"Front Matter." National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. doi: 10.17226/25421.
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Suggested Citation:"Front Matter." National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. doi: 10.17226/25421.
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Suggested Citation:"Front Matter." National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. doi: 10.17226/25421.
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Suggested Citation:"Front Matter." National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. doi: 10.17226/25421.
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Suggested Citation:"Front Matter." National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. doi: 10.17226/25421.
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  PREPUBLICATION COPY A Research Agenda for Transforming Separation Science Committee on a Research Agenda for a New Era in Separation Science Board on Chemical Sciences and Technology Division on Earth and Life Studies           A Consensus Study Report of              

  THE NATIONAL ACADEMIES PRESS 500 Fifth Street, NW Washington, DC 20001 This activity was supported by contracts between the National Academy of Sciences and the U.S. Department of Energy (DE-SC0018052), the National Institute of Standards and Technology (60NANB18D019), and the National Science Foundation (NARM NSF EFMA-1823190). Any opinions, findings, conclusions, or recommendations expressed in this publication do not necessarily reflect the views of any organization or agency that provided support for the project. Digital Object Identifier: https://doi.org/10.17226/ 25421 Additional copies of this publication are available for sale from the National Academies Press, 500 Fifth Street, NW, Keck 360, Washington, DC 20001; (800) 624-6242 or (202) 334-3313; http://www.nap.edu. Copyright 2019 by the National Academy of Sciences. All rights reserved. Printed in the United States of America Suggested citation: National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. doi: https://doi.org/10.17226/25421. Prepublication Copy

  The National Academy of Sciences was established in 1863 by an Act of Congress, signed by President Lincoln, as a private, nongovernmental institution to advise the nation on issues re- lated to science and technology. Members are elected by their peers for outstanding contribu- tions to research. Dr. Marcia McNutt is president. The National Academy of Engineering was established in 1964 under the charter of the Na- tional Academy of Sciences to bring the practices of engineering to advising the nation. Mem- bers are elected by their peers for extraordinary contributions to engineering. Dr. C. D. Mote, Jr., is president. The National Academy of Medicine (formerly the Institute of Medicine) was established in 1970 under the charter of the National Academy of Sciences to advise the nation on medical and health issues. Members are elected by their peers for distinguished contributions to med- icine and health. Dr. Victor J. Dzau is president. The three Academies work together as the National Academies of Sciences, Engineering, and Medicine to provide independent, objective analysis and advice to the nation and con- duct other activities to solve complex problems and inform public policy decisions. The Na- tional Academies also encourage education and research, recognize outstanding contributions to knowledge, and increase public understanding in matters of science, engineering, and medicine. Learn more about the National Academies of Sciences, Engineering, and Medicine at www.nationalacademies.org. Prepublication Copy

  Consensus Study Reports published by the National Academies of Sciences, Engineering, and Medicine document the evidence-based consensus on the study’s statement of task by an au- thoring committee of experts. Reports typically include findings, conclusions, and recommen- dations based on information gathered by the committee and the committee’s deliberations. Each report has been subjected to a rigorous and independent peer-review process and it rep- resents the position of the National Academies on the statement of task. Proceedings published by the National Academies of Sciences, Engineering, and Medi- cine chronicle the presentations and discussions at a workshop, symposium, or oth- er event convened by the National Academies. The statements and opinions contained in pro- ceedings are those of the participants and are not endorsed by other participants, the planning committee, or the National Academies. For information about other products and activities of the National Academies, please vis- it www.nationalacademies.org/about/whatwedo. Prepublication Copy

  COMMITTEE ON A RESEARCH AGENDA FOR A NEW ERA IN SEPARATION SCIENCE Members JOAN F. BRENNECKE (Chair), University of Texas at Austin JARED L. ANDERSON, Iowa State University GEORGES BELFORT, Rensselaer Polytechnic Institute AURORA CLARK, Washington State University BRIAN KOLTHAMMER, Dow Chemical Company (retired) BRUCE MOYER, Oak Ridge National Laboratory SUSAN OLESIK, Ohio State University KEVIN M. ROSSO, Pacific Northwest National Laboratory MARK B. SHIFLETT, University of Kansas DAVID SHOLL, Georgia Institute of Technology ZACHARY P. SMITH, Massachusetts Institute of Technology LYNDA SODERHOLM, Argonne National Laboratory MICHAEL TSAPATSIS, Johns Hopkins University MARY J. WIRTH, Purdue University Staff CAMLY TRAN, Study Director (through April 2019) ELLEN K. MANTUS, Scholar JESSICA WOLFMAN, Senior Program Assistant Prepublication Copy v

  BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY Co-Chairs DAVID BEM, PPG Industries JOAN F. BRENNECKE, NAE, University of Texas at Austin Members GERARD BAILLELY, Procter and Gamble MARK BARTEAU, NAE, Texas A&M University DAVID B. BERKOWITZ, University of Nebraska MICHELLE V. BUCHANAN, Oak Ridge National Laboratory JENNIFER SINCLAIR CURTIS, University of California, Davis SAMUEL H. GELLMAN, NAS, University of Wisconsin–Madison SHARON C. GLOTZER, NAS, NAE, University of Michigan KAREN I. GOLDBERG, NAS, University of Pennsylvania MIRIAM E. JOHN, Sandia National Laboratories (retired) ALAN D. PALKOWITZ, Eli Lilly and Company JOSEPH B. POWELL, Shell PETER J. ROSSKY, NAS, Rice University RICHMOND SARPONG, University of California, Berkeley National Academies of Sciences, Engineering, and Medicine Staff JEREMY MATHIS, Board Director TERESA FRYBERGER, Board Director (through August 2018) ELLEN K. MANTUS, Scholar MARILEE SHELTON-DAVENPORT, Senior Program Officer CAMLY TRAN, Senior Program Officer (through April 2019) JESSICA WOLFMAN, Research Assistant NICHOLAS ROGERS, Financial Associate vi Prepublication Copy

  Preface Chemical separations are critical to almost every aspect of our daily lives, from the energy we use to the medications we take. Moreover, efficient separations are needed to ensure U.S. manufacturing com- petitiveness, primarily because of the high energy use of current commercial separation processes; some estimates attribute 10–15% of the total energy used in the United States to chemical separations. Nonethe- less, separations are often overlooked and underappreciated. Separations make the goods and services that improve our standard of living and quality of life possible. A dramatic example of how separation science contributes to the greater good is the development and commercialization of reverse-osmosis membranes for water desalination. Hundreds of millions of people now have ready access to potable water because of step-change advances in separation technology. The National Academies of Sciences, Engineering, and Medicine Committee on a Research Agenda for a New Era in Separation Science assessed the state of separation science, focusing on advances since the publication of the 1987 National Academies report Separation and Purification: Critical Needs and Opportunities, by a committee chaired by C. Judson King. Although much progress has been made, some of the critical needs from a generation ago remain. In addition, new challenges have presented themselves as a result of improved detection limits, advances in medicine, and new emphasis on sustainability and environmental stewardship. Fortunately, a wealth of new experimental techniques, along with molecular modeling and simulation, and the ability to harness data-science techniques, provide separation scientists with the opportunity to make great advances in the design and development of revolutionary new materi- als for separation systems, as detailed in the research agenda described herein. It is interesting that the present committee—made up of chemists, chemical engineers, and repre- sentatives of academe, national laboratories, and industry—discovered that the vision presented by King (Separation Processes, 2nd ed., 1980, McGraw-Hill) of unification of the general principles of separation science has not yet been achieved. Chemists and chemical engineers engaging in separation science and technology do not even speak a common language. The committee emphasizes that collaboration and communication among separation scientists and development of excitement among young researchers are key to transforming separation science. I thank the committee members and the National Academies staff for their hard work and dedication in all the committee activities and in the preparation of this report. They made this a tremendously stimu- lating, educational, and enjoyable experience. Finally, I thank the reviewers for their extremely thoughtful and helpful comments, which have improved the content and presentation of this report. Joan F. Brennecke, Chair Committee on a Research Agenda for a New Era in Separation Science Prepublication Copy vii

   

  Acknowledgments The completion of this study would not have been successful without the assistance of many indi- viduals and organizations. The committee thanks especially the following for their contributions. The U.S. Department of Energy (DOE), the National Science Foundation (NSF), and the National Institute of Standards and Technology (NIST) sponsored the study and provided valuable information on their programs involving separation science. The committee thanks especially Bruce Garrett, director of the Chemical Sciences, Geosciences, and Biosciences Division in the Office of Basic Energy Sciences (BES), as well as Philip Wilk and Raul Miranda (BES) who served as the DOE liaison to the committee and was effective in responding to its requests for information. The committee also thanks Michelle Bushey (NSF Chemical Measurement and Imaging), Christy Payne (NSF Chemical, Bioengi- neering, Environmental, and Transport Systems Division), and Vince Shen (NIST) for their active en- gagement and input throughout the study process. Speakers and invited participants at the committee’s data-gathering meetings were Heather C. Allen, Ohio State University; Mark R. Antonio, Argonne National Laboratory; Jim Bielenberg, RAPID Manufacturing Institute; Craig Brown, NIST; Jeff Chalmers, Ohio State University; Jaehun Chun, Pacific Northwest National Laboratory; David Constable, American Chemical Society; Radu Custelcean, Oak Ridge National Laboratory; Amar Flood, Indiana University; Benny Freeman, The University of Texas at Austin; Robert Giraud, Chemours; T. Alan Hatton, Massachusetts Institute of Technology; Matthew Hill, Monash University; Philip Jessop, Queens University; William Koros, Georgia Institute of Technology; Heather J. Kulik, Massachusetts Institute of Technology; Christy Landes, Rice University; Jeffrey Long, University of California, Berkeley; Jeffrey Morris, City College of New York; Zoltan Nagy, Purdue University; Andrew Peterson, Brown University; Marek Pruski, Iowa State University; Jeffrey Reimer, University of California, Berkeley; Roger Rousseau, Pacific Northwest National Laboratory; J. Ilja Siepmann, University of Minnesota; Susan Sinnott, Pennsylvania State University; G. Brian Stephenson, Argonne National Laboratory; Greg Swift, Los Alamos National Laboratory; Gregory Voth, University of Chicago; Kim Williams, Colorado School of Mines; and Kelly Zhang, Genentech.     Prepublication Copy ix

     

  Acknowledgment of Reviewers This Consensus Study Report was reviewed in draft form by individuals chosen for their diverse perspectives and technical expertise. The purpose of this independent review is to provide candid and critical comments that will assist the National Academies of Sciences, Engineering, and Medicine in making each published report as sound as possible and to ensure that it meets institutional standards of quality, 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 thank the following for their review of this report: Richard W. Baker, Membrane Technology and Research, Inc. Benny Freeman, The University of Texas at Austin Keith Murphy, Air Products William Phillip, University of Notre Dame Geraldine L. Richmond, University of Oregon Scott Rudge, RMC Pharma Biotechnology and Pharmaceutical Solutions Ilja Siepmann, University of Minnesota Randall Q. Snurr, Northwestern University Krista Walton, Georgia Institute of Technology Andrew Zydney, Pennsylvania State University Although the reviewers listed above provided many constructive comments and suggestions, they were not asked to endorse the conclusions or recommendations of this report nor did they see the final draft before its release. The review of this report was overseen by Michael Ladisch, Purdue University, and Marin Sherwin (retired), W.R. Grace & Co. They were responsible for making certain that an inde- pendent examination of this report was carried out in accordance with the standards of the National Acad- emies and that all review comments were carefully considered. Responsibility for the final content of this report rests entirely with the authoring committee and the National Academies. Prepublication Copy xi

   

  Contents SUMMARY ......................................................................................................................................................... 1 1 INTRODUCTION........................................................................................................................................ 9 Motivations, 10 The 1987 Report, 12 Current Landscape of Separation Science, 13 The Committee and Its Task, 15 Committee’s Interpretation of Its Task, 15 Organization of the Report, 16 References, 17 2 SEPARATION SCIENCE TODAY ...................................................................................................... 19 Generating Improved Selectivity among Solutes in Separations, 19 Recovering Substances from Dilute Solutions, 21 Understanding and Controlling Interfacial Phenomena, 22 Increasing Rate and Capacity in Separations, 24 Developing Improved Process Configurations Separation Equipment, 25 Improving Energy Efficiency, 26 Advances Not Anticipated by the 1987 Report, 28 Educational, Workforce, and Industry Needs, 31 Conclusion, 31 References, 31 3 RELEVANT ADVANCES FROM INTERSECTING DISCIPLINES ............................................ 36 Advances in Materials Science for Materials Synthesis, 36 Advances in Systems Engineering Approaches, 37 Advances to Responses to External Stimuli, 38 Advances in Instrumentation and Characterization, 40 Advances in Data Science and Analytics, 44 Conclusion, 45 References, 45 4 GAPS AND CHALLENGES .................................................................................................................. 49 Scientific Challenges in Selectivity, Capacity, and Throughput, 49 Scientific Challenges in Understanding Temporal Changes of Separation Systems, 53 Scientific Challenges in Defining Standard Systems, Samples, and Methods, 55 Scientific Challenges in Accelerating Chemical Separations with Data Science, 56 Conclusions, 56 References, 56 5 A RESEARCH AGENDA: A VISION FOR THE FUTURE OF SEPARATION SCIENCE ........ 58 Scientific Value of Improved Separations, 58 Research Agenda for Separation Science, 59 Prepublication Copy xiii

Contents Crosscutting Topics, 81 Enabling the Research Agenda, 85 References, 85 6 IMPLEMENTATION OF THE RESEARCH AGENDA .................................................................. 91 Graduate and Undergraduate Education in Separation Science, 91 Collaboration Opportunities, 93 Access to Tools at the National Level, 95 How Fulfilling the Research Agenda Will Affect Industrial Practice, 96 Final Thoughts, 97 References, 97 APPENDIXES A COMMITTEE AND STAFF BIOGRAPHICAL SKETCHES ......................................................... 98 B MEETING AND WEBINAR AGENDAS .......................................................................................... 104 C EXAMPLES OF CHARACTERIZATION ....................................................................................... 108 xiv Prepublication Copy

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Separation science plays a critical role in maintaining our standard of living and quality of life. Many industrial processes and general necessities such as chemicals, medicines, clean water, safe food, and energy sources rely on chemical separations. However, the process of chemical separations is often overlooked during product development and this has led to inefficiency, unnecessary waste, and lack of consensus among chemists and engineers. A reevaluation of system design, establishment of standards, and an increased focus on the advancement of separation science are imperative in supporting increased efficiency, continued U.S. manufacturing competitiveness, and public welfare.

A Research Agenda for Transforming Separation Science explores developments in the industry since the 1987 National Academies report, Separation and Purification: Critical Needs and Opportunities. Many needs stated in the original report remain today, in addition to a variety of new challenges due to improved detection limits, advances in medicine, and a recent emphasis on sustainability and environmental stewardship. This report examines emerging chemical separation technologies, relevant developments in intersecting disciplines, and gaps in existing research, and provides recommendations for the application of improved separation science technologies and processes. This research serves as a foundation for transforming separation science, which could reduce global energy use, improve human and environmental health, and advance more efficient practices in various industries.

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