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
Washington, DC
www.nap.edu

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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.

International Standard Book Number-13: 978-0-309-49170-9
International Standard Book Number-10: 0-309-49170-3
Digital Object Identifier: https://doi.org/10.17226/25421

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Suggested citation: National Academies of Sciences, Engineering, and Medicine. 2019. A Research Agenda for Transforming Separation Science. Washington, DC: The National Academies Press. https://doi.org/10.17226/25421.

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

Sponsors

NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY

NATIONAL SCIENCE FOUNDATION

U.S. DEPARTMENT OF ENERGY

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

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 competitiveness, 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. Nonetheless, 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 materials 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 representatives 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 stimulating, 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

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Acknowledgments

The completion of this study would not have been successful without the assistance of many individuals 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, Bioengineering, Environmental, and Transport Systems Division), and Vince Shen (NIST) for their active engagement 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.

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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:

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 independent examination of this report was carried out in accordance with the standards of the National Academies 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.

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Contents

SUMMARY

1 INTRODUCTION

Motivations

The 1987 Report

Current Landscape of Separation Science

The Committee and Its Task

Committee’s Interpretation of Its Task

Organization of the Report

References

2 SEPARATION SCIENCE TODAY

Generating Improved Selectivity among Solutes in Separations

Recovering Substances from Dilute Solutions

Understanding and Controlling Interfacial Phenomena

Increasing Rate and Capacity in Separations

Developing Improved Process Configurations for Separation Equipment

Improving Energy Efficiency

Advances Not Anticipated by the 1987 Report

Educational, Workforce, and Industry Needs

Conclusion

References

3 RELEVANT ADVANCES IN INTERSECTING DISCIPLINES

Advances in Materials Science for Materials Synthesis

Advances in Systems-Engineering Approaches

Advances to Using External Stimuli

Advances in Instrumentation and Characterization

Advances in Data Science and Analytics

Conclusion

References

4 GAPS AND CHALLENGES

Scientific Challenges in Selectivity, Capacity, and Throughput

Scientific Challenges in Understanding Temporal That Occur in Separation Systems

Scientific Challenges in Defining Standard Systems, Samples, and Methods

Scientific Challenges in Accelerating Chemical Separations with Data Science

Conclusions

References

5 A RESEARCH AGENDA: A VISION FOR THE FUTURE OF SEPARATION SCIENCE

Scientific Value of Improved Separations

Research Agenda for Separation Science

Crosscutting Topics

Enabling the Research Agenda

References

6 IMPLEMENTATION OF THE RESEARCH AGENDA

Graduate and Undergraduate Education in Separation Science

Collaboration Opportunities

Access to Tools at the National Level

How Fulfilling the Research Agenda Will Affect Industrial Practice

Final Thoughts

References

APPENDIXES

A COMMITTEE AND STAFF BIOGRAPHICAL SKETCHES

B MEETING AND WEBINAR AGENDAS

C EXAMPLES OF CHARACTERIZATION

BOXES, FIGURES, AND TABLES

BOXES

1-1 Ethylene Production via Steam Cracking

1-2 Generic Research Themes Proposed in the 1987 Report

1-3 Statement of Task

1-4 Definitions of Key Terms

4-1 Tradeoffs Between Permeability and Selectivity in Membrane-Based Gas Separations

4-2 Measuring Dilute Target Compounds

5-1 Crystal Engineering Approaches to Chemical Separations

5-2 Using Both Enthalpy and Entropy of Reaction for CO₂ Capture

5-3 Postcombustion Removal of Carbon Dioxide

5-4 Determining Whether an Interface Is Controlling a System’s Behavior

5-5 Description of Confinement

5-6 Glassy Polymers: A Nonequilibrium State That Benefits Separations

5-7 Effect of Trace Mercury and Palladium on ¹³⁷Cs Separation

5-8 Chemical Degradation of Nanoporous Metal-Organic Frameworks

FIGURES

S-1 The four recommended research directions of Theme 1

S-2 The four recommended research directions of Theme 2

1-1 Steps for ethylene production that uses steam cracking

1-2 Examples of thermal separation processes (higher energy use) and nonthermal separation processes (lower energy use)

1-3 Number of publications from the United States and China that focused on separation methods and technology, 1990-2018

2-1 Illustration of how the committee uses the terms interface and interfacial region

2-2 Membranes used in biopharmaceutical processing

2-3 Reduction of power consumption for the reverse-osmosis stage in industrial seawater desalination plants

2-4 An example of how a new separation technology can benefit manufacturers, without direct replacement of distillation, by recovering waste gas

3-1 An example of an integrated approach that relies on large-scale process synthesis, computation methods, accurate structure–property relations that are based on simulations and in situ and operando characterization

3-2 Photoregulated binding and release of a chloride ion

3-3 Liquid-cell TEM of freely rotating graphene particles

3-4 Examples of commonly used spectroscopic, scattering, and imaging techniques that are available to probe structural correlations at length scales that range from 0.1 nanometers to bulk

3-5 Components of data science

4-1 “Upper bound” plot for the separation of oxygen from an oxygen–nitrogen mixture

5-1 The selectivity of separating a gas from a gas mixture by using a polymer membrane is lower than predicted on the basis of the permeabilities of the pure gases

5-2 An image of the free-energy landscape of a self-assembly ensemble

5-3 Examples of multiple interactions that can be imparted to chromatographic stationary phases, including poly(ionic liquid) grafted materials, dendritic polymer-modified silica, and glutathione-based zwitterionic phases

5-4 Plot of CO₂ capacity as a function of pressure for the same ΔH⁰_rxn but different ΔS⁰_rxn values

5-5 An example of the use of light to trigger the adsorption and release of CO₂

5-6 Schematics of polymer–filler gas-transport systems; one in which transport through the filler controls the rate (a), and the other in which interfacial contact area is in control (b)

5-7 Illustrations of confinement for flat rigid confining interfaces in which the interfacial regions are (A) weakly interacting thereby preserving essentially bulk-like properties in the central region and (B) strongly interacting thereby imparting new net properties to the confined phase

5-8 Description of physical aging in polymers below their glass-transition temperature, T_g

5-9 Degradation of Zn–N bonds in ZIF-8 materials when exposed to humidified streams of SO₂

5-10 A self-healing approach to repair defects in electrospun membranes for oil–water separations by forming coordinative bonds with cobalt and a predesigned functional group on the polymer

C-1 Pair distribution functions obtained from a series of uranyl solutions as a function of chloride ion concentration

C-2 Example of combining synchrotron x-ray scattering techniques, which can now provide information on the time-averaged three-dimensional atomic structure at solid–liquid interfaces (left), with ab initio molecular dynamics simulations of time-dependent processes such as water exchange (right), to produce a comprehensive atomic-structure model for interfaces (middle)

C-3 Left, an electron-density profile (red line) obtained by using x-ray reflectivity data from an interface of water and dodecane+extractant, in conjunction with molecular dynamics simulations to construct a model of the ordered arrangement of amphiphilic DHDP molecules

C-4 Example of combining DFS with molecular simulations to probe interfacial forces and the structure of nanoconfined water between oriented single crystal surfaces

C-5 New opportunities in XPCS

TABLES

2-1 Major Synchrotron and Neutron DOE Scientific User Facilities in Operation in the United States

2-2 DOE and NSF Computing Research Facilities

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