5

Chemical Sciences

INTRODUCTION

In achieving the overarching goals of National Institute of Standards and Technology (NIST) and the Material Measurement Laboratory (MML) for measurements on complex chemical systems, the Chemical Sciences Division (CSD)¹ provides an essential set of tools for the work of all chemical scientists and engineers, contributes to a large segment of the nation’s production of goods and energy, and enables quantitative measurements of the contents of the atmosphere and waters that can provide warnings when impurity levels in the air or water may negatively impact the health of Earth’s natural environment and its inhabitants. A concise statement of the CSD mission is as follows:

For most of a century NIST’s compilations of evaluated chemical data, structures of molecules and materials, spectroscopic and thermochemical properties, and mechanisms and rates of chemical reactions have provided essential tools for the work of almost all chemical scientists and engineers.

The CSD works in partnership with other organizations within NIST, with other government laboratories, and with institutions throughout industry and academia. This optimizes the creation and dissemination of new, state-of-the art technologies, which enables chemical science, technology, and engineering enterprises. It encourages innovation and provides the basis for high confidence levels in measurements and technologies that are used in a wide range of applications. These applications include chemical analyses and separations that support environmental stewardship, health care diagnostics and therapies, detection of explosives or poisons, and advanced chemical and solid-state device manufacturing (and much more).

The CSD staff is approximately one-fifth the size of the MML’s and is comparatively as large as the MMSD and MSED, which each make up 19 percent of the MML. The staff members include 8 office staff and eight technical groups that range in size from 8 to 36 members and work over a broad range of scientific and engineering areas. These groups are the Chemical Informatics Research Group, the

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¹ Some of the background information within this chapter was derived from the document NIST, “Made to Measure—Building the Foundation for Tomorrow’s Innovation in the Biological, Chemical, and Materials Sciences,” pp. 131-152, 2017.

² NIST Material Measurement Laboratory, “Made to Measure: Building the Foundation for Tomorrow’s Innovation in the Biological, Chemical, and Material Sciences,” read-ahead to the panel, May 9, 2011, p. 13.

Chemical Process and Nuclear Measurements Group, the Environmental Chemical Sciences Group, the Environmental Specimen Bank Group, the Gas Sensing Metrology Group, the Inorganic Measurement Science Group, the Marine Biochemical Sciences Group, and the Organic Chemical Measurement Science Group. The eight CSD groups contribute to its five division-wide program areas in chemical sciences for biomedical and health research and applications, nutrition science, advanced chemical metrology for natural resources monitoring, atmospheric chemical sciences, and advanced chemical manufacturing.

There are 8 people providing administrative support with an average load of 22 technical staff members per person. There are also 13 technical staff members that have some managerial responsibilities. The CSD facilities are located in Gaithersburg, Maryland, with the exception of 30 people at the Hollings Marine Laboratory (HML) in Charleston, South Carolina, and one person in Hawaii.

ASSESSMENT OF TECHNICAL PROGRAMS

Accomplishments

The Inorganic Measurement Sciences Group conducts research on the measurement science that underpins the identification and quantification of inorganic chemical species in support of manufacturing and environmental stewardship. Additionally, the group develops, critically evaluates, and applies an unusually broad range of analytical methods. It also

The scope and significance of this group’s projects are striking. The Avogadro project, which is pursued in collaboration with several other national standards institutions, is designed to measure the Avogadro constant, about 6 × 10²³, to an accuracy of 20 parts per billion, and to redefine the kilogram as of next year in terms of Planck’s constant. The standard kilogram in Paris will then be the final physical artifact to be retired from service as a fundamental SI base unit.

Its work on the creation of pH standards for the ocean and other high-ionic-strength environments is particularly impressive. At the high concentrations of salts in the ocean, the chemical potentials of water and indicator dyes, and of their ions, are shifted from those in pure water by the presence of near-neighbor ions. This significantly alters apparent pH. Such research requires a deep understanding of complex chemical processes, meticulous and systematic design, execution in the laboratory, and a thorough and sophisticated analysis of the generated data. This is an impressive piece of research. These standards are critical for important industrial processes and required for measuring ocean acidification over the years. These standards are also important for anticipating industry impact on ocean life, on the environment, and on the resources available to humans.

It is also working on the production and documentation of long-lived standard reference materials (SRMs) for pure inorganic and organometallic materials, for single-element and single-anion solutions, and for many practical materials such as alloys, cements, nanomaterials, and catalysts. It is providing highly reliable standards that are important in a wide range of industries and research laboratories. This

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³ Ibid., p. 132.

major and sophisticated effort makes extensive use of NIST’s broad range of powerful analytical tools and is clearly excellent work.

Engineered nanoparticles (ENPs) have started being produced and used in an empirical way on an industrial scale for many types of products and processes. This group is developing a suite of methods for defining the physical and chemical properties of these particles as they are synthesized and prepared for application. It is also starting to study the release of ENPs from commercial products and the potential for environmental health and safety consequences of their release during both the manufacturing and the use of products containing ENPs.

The Organic Chemical Measurement Science Group quantitatively evaluates and then improves methods for the identification, quantification, and traceability of organic species. It has built up a laboratory with modern analytical equipment based on at least seven different molecular properties. From a knowledge of the fundamental principles of each method, of the variation in properties of types of analytes, and of the resolving power of different chromatographic substrates and changes in instrument designs, the group improves the resolution and sensitivity of its instrumentation to meet programmatic needs—or designs new methods as required. Based on this work, the group provides critically evaluated RMPs, 29 for biomedical and health research alone, as well as 250 SRMs. It also provides advice and measurement services to U.S. industry and manufacturing, federal and state government agencies, and scientific organizations. It interacts with international standards organizations and other National Metrology Institutes to establish comparability of measurement capabilities. This year, a fundamental chemical metrology standard, NIST PS1: Primary Standard for Quantitative NMR (Benzoic Acid) will be released as the highest metrologically ordered standard for SI traceability of organic chemical measurements. The benzoic acid is 99.992±0.005 mass fraction percent pure.

Additionally, the Organic Chemical Measurement Science Group is providing standard substances to law enforcement for training dogs to smell explosives and illegal drugs and is setting up a Novel Psychoactive Substances Data Hub. It also contributes to crosscutting programs in nutrition science, metabolomics, and biomedical and health research.

The Gas Sensing Metrology Group is responsible for

Critically evaluating, developing, and applying high-accuracy, amount-of-substance measurement techniques, generating reference data and the dissemination of SI-traceable standards for the identification and measurement of gaseous species in atmospheric media (urban, rural, and pristine), process streams (automobile and stack emissions), and long-path observations (remote sensing and greenhouse gas monitoring).⁴

It has developed state-of-the-art laser spectroscopy equipment for detecting and quantifying trace gases down to a fraction of a part per trillion. This is a substantial advance in the science and technology of trace gas detection and measurement. Its power is dramatically exemplified by the measurement of ¹⁴C (~5000 year half-life) carbon dioxide concentrations to distinguish combustion products from modern carbon sources, such as cornstalks or biofuel (1 parts per billion [ppb]) or from fossil fuel (coal or oil, 0 ppb). The instrumentation is now working and is being developed for field studies. Once patented, it will be suitable for commercial production. It promises to replace the much more expensive and bulky accelerator mass spectrometric technology and make these ¹⁴C measurements more widely available and less expensive.

Accurate spectroscopic measurements of concentrations of gases using satellites (e.g., for atmospheric greenhouse gases) or ground-based lasers (e.g., aimed through stack gas plumes or automobile exhausts) require precise measurements of line positions and line shapes as they are broadened by collisions with ambient gas molecules. Using the Gas Sensing Metrology Group data, molecular collision theorists have successfully verified methods for calculating line-shapes, so that the detailed laboratory measurements are not required for every possible ambient gas and temperature (e.g.,

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⁴ Joseph T. Hodges, NIST, “Gas Sensing Metrology,” presentation to the panel on May 9, 2017, p. 2.

flames). These molecular concentrations are then used directly by atmospheric modelers. The group has already provided the key spectroscopic data for six of the most important atmospheric molecules. It also standardizes equipment for atmospheric ozone and mercury measurements.

The methods, data, and services provided by this group are critical enablers of the measurements of atmospheric gases that monitor air pollution and the progress of global warming. The data from these measurements allow predictions of the long-term impacts on the environment and existing populations and therefore provide a basis for national and international policy-making and corrective action. Both the quality of the scientific work and its importance to humanity strengthen NIST’s position as a leader among international standards-setting institutions.

The group is also in the process of developing another half-dozen promising optical sensing technologies for air metrology of our changing atmosphere. Their development of optical sensing technologies includes a focus on frequency-stabilized cavity ring-down spectroscopy, frequency-agile rapid scanning spectroscopy, photoacoustic spectroscopy, and multi-heterodyne spectroscopy with optical frequency combs. One patent has been awarded and another is pending for these novel applications of optical devices.

The production of SRM gas mixtures in cylinders containing accurately known and traceable compositions is an important program that supports research, environmental monitoring, and industrial production. For example, carbon dioxide (CO₂) concentrations in mixtures for greenhouse gas calibration are determined to ±0.1 ppm at 400 ppm. SRMs are prepared from >125 different gases and, during the previous 6 years, annual gas SRM sales fluctuated between 283 and 399 cylinders and averaged 328—a bit more than one-quarter of the SRMs produced in the MML.

The Chemical Informatics Research Group develops, validates, and applies methods in computational chemistry (quantum chemistry), molecular simulation (statistical mechanics and thermodynamics), and informatics to study, predict, and evaluate the chemical and physical properties of molecules, gases, fluids, solids, and fluid/solid interfacial systems. It uses the Department of Energy (DOE) advanced supercomputer facilities at the National Energy Research Scientific Computing Center (NERSC) in Berkeley.

The group works closely with experimental groups to explore the underlying mechanisms of observed phenomena and to extend data sets into experimentally inaccessible regions. Two striking examples illustrate how effectively theory can deal with important, messy, and practical industrial problems. Specifically, the group’s calculations on high-concentration protein solutions are helping pharma understand how to prepare and administer protein therapies, in which the protein molecules do not form inactive protein clusters and do not fragment when forced through a syringe needle. The group has also taken on the challenge posed by the American Chemical Society (ACS) to reduce the energy intensity of chemical manufacturing industries.

Half of the energy of chemical manufacturing industries is used for distillation—it accounts for 10 percent of the total energy consumed worldwide—a major target for conservation. ACS-organized road mapping workshops identified membrane and adsorbent-based processes as prospects to reduce energy requirements by a factor of 4 to 5. This led NIST and the Advanced Research Projects Agency-Energy (ARPA-E) to add new features to their Adsorption Database. A close and effective collaboration with industry and other laboratories can be expected to strongly accelerate the development of viable processes.

This relatively new group has quickly focused on important applied problems where theory and computation can make a strong contribution. State-of-the-art theory and modeling can guide experimental research and focus pilot plant work in productive directions. The group won a large grant of computer time for the next phase of this work.

The Facility for Adsorbent Characterization and Testing (FACT) laboratory was created at NIST in partnership with ARPA-E. It was created to advance sorption measurement science and techniques for in situ characterization of the bonding of adsorbed molecules in order to enable rational design of new materials optimized for sustainable energy and environmental processes. Specific examples include storage of hydrogen and methane fuels, gas separations for carbon capture or natural gas purification, and

catalytic reactions. A group of 10 universities and businesses is involved in round-robin testing of the reliability of the measurement protocols created in the FACT laboratory.

The Chemical Process and Nuclear Measurements Group conducts “state-of-the-art chemical and physical measurements to advance measurement science and the fundamental understanding of time-dependent phenomena,”⁵ such as rate constants, reaction mechanisms, and transport properties. The group has built an extensive array of excellent experimental equipment. They have produced chemical kinetics and photochemical data for use in atmospheric studies that provide the basis for understanding the fate and impact of anthropogenic additions to the atmosphere. Among these additions are the organic molecules that react together, and with oxygen and water, to form “secondary organic” aerosol particles. The group has begun to measure the composition of these particles and to provide analyses of organic aerosol compositions.

It is important to understand the composition of aerosol particles in the atmosphere, how they react chemically, and their impact on human health and the natural environment. This chemistry is very complex and challenging to study. Ultimately, these studies will lead to measurement standards for the quantitative tracking of substances that need to be eliminated and the optimization of human activities that will minimize the detrimental effects of such particles on health and the environment.

The group also provides inorganic analyses of materials used in neutron activation. Recently, it has conducted neutron depth profiling (NDP) to measure, in operando, the movement of Lithium-ions (Lions) in the solid electrolytes of Li-ion batteries. There are wide-ranging opportunities to expand this work, since solid electrolytes provide potentially higher ionic conductivity, and as a result, better batteries. The anticipated future of emerging technologies in Li-ion batteries using solid electrolytes and the NDP research shows high promise, along with significant scientific challenges. The proposal for three-dimensional (3D) elemental imaging in materials by prompt gamma ray emission tomography will undoubtedly be useful in this project and in many other applications.

The rapid growth of the nation’s use of electrically powered vehicles, the impending introduction of autonomous vehicles, the need for storage capacity on the nation’s electric grid, and the construction of a major Li-ion battery factory make the optimization of this technology an urgent priority. The new instrumentation for observing Li-ions in an operating battery will rapidly accelerate the process. These experimental tools create an opportunity to make major contributions to the national transportation and energy infrastructures, to energy conservation, and to environmental protection. In view of the prospects for major deployment of battery-powered energy and transportation systems, the CSD needs to prepare to fully exploit and share the new tools it has developed for studying and improving the performance of Li-ion batteries.

The HML, founded in 2000, was occupied in 2002 through an agreement between NIST and the National Oceanic and Atmospheric Administration (NOAA), together with the Medical University of South Carolina, the College of Charleston, and the South Carolina Department of Natural Resources. Research at the HML is also supported by the National Sea Grant College Program. The HML is home to the Environmental Specimen Bank Group, the Environmental Chemical Sciences Group, and the Marine Biochemical Sciences Group.

The Environmental Specimen Bank Group’s facility is staffed by 8 NIST scientists who are responsible for developing protocols for the entire operation to ensure that marine samples are collected, transported, prepared, analyzed, and placed in a liquid-nitrogen-cooled storage facility in order to provide data that can be meaningfully compared worldwide and over time. A staff member supervises every step of the process. Ultimately, these materials, combined with those in other facilities, will support work to understand the effects of changes in the environment on marine life forms. As the world’s fisheries become increasingly depleted and fish migrate toward the poles, there will need to be a better understanding of how to manage them, as well as how to design and manage fish farms that produce high-quality seafood. This research fills an important part of the NIST mission.

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⁵ Pam Chu, “Chemical Process and Nuclear Measurements Group,” presentation to the panel, May 9, 2017, p. 2.

The Environmental Chemical Sciences Group seeks “to provide measurement science, standards and technology to support the nation’s goals for assessing environmental exposure and effects of natural and man-made chemicals in air, water, soil and biota.”⁶ With 11 full-time equivalent (FTE) employees and a few students at the HML, the group has undertaken an enormous set of programs. These programs include (1) performing a complete and extremely important analysis of waste water from hydraulic fracturing—also known as fracking—operations (a subject of intense environmental concern being discussed in the absence of complete data); (2) creating an SRM for the sediment of the significantly polluted Great Lakes to aid in developing monitoring systems and cleanup processes (given the enormous geographical area and its variety of pollution sources and natural environments, sediments from a range of representative locations may be required); (3) developing comprehensive methods for simultaneously determining multiple human hormones from different classes, and creating advanced mass spectroscopic diagnostic methods for clinical disorders of glycosylation using 100 microliters (μLs) of human blood; (4) measuring, with the Medical University of South Carolina, urinary phthalate metabolites in a racially diverse population of pregnant women; (5) promulgating the use of Serotransferrin (as developed by the group) for a marker of clinical disorders of glycosylation using a proteomics method for screening along with the SI-traceable SRM created for the method; and (6) producing data on the accumulation of Gadolinium (Gd) in the brains of patients examined by MRI using a Gd contrast agent. Another half-dozen projects of substantial interest are also in progress.

The Marine Biochemical Sciences Group’s goal is to perform

State-of-the-art bioanalytical measurements, in order to provide reference data, develop standards, and advance measurement sciences in support of the nation’s needs for knowledge of the identity, quantity and biochemical properties of marine organisms, particularly those that have an impact on human health.⁷

This is clearly a very complex area of major importance. Working with its colleagues, NIST’s group of five at the HML will be able to make valuable contributions. Its project to apply metabolomics metrology in order to assess aquaculture practices deserves emphasis in view of its possible impact on the availability of high-quality seafood for human consumption.

NIST and the University of Colorado created the Joint Institute for Laboratory Astrophysics (JILA) at the Boulder campus in 1962. Following up on this model for preeminent success, the MML has established, since 2000, five similar collaborations: (1) as mentioned, in 2000, the founding agreement for the HML in Charleston, South Carolina, was signed, and the Environmental Specimen Bank Group, the Environmental Chemical Sciences Group, and the Marine Biochemical Sciences Group have been working together with NOAA and three South Carolina institutions since the first labs were completed in 2002; (2) in 2014, the Joint Initiative for Metrology in Biology (JIMB) with Stanford University was launched on Stanford’s Palo Alto, California, campus; (3) also in 2014, the Center for Hierarchical Materials Design (CHiMaD) was formed and located at the Northwestern University campus—it included Chicago universities, the Argonne National Laboratory, QuesTek LLC (a 1997 start-up from Northwestern University that designs specialty metal alloys), and ASM International (a century-old professional society that produces information and data handbooks for the design and manufacturing of metal alloys); (4) in 2010, the Institute for Bioscience and Biotechnology Research (IBBR) was created with the University of Maryland (UMD), on the foundation of the NIST/UMD collaborations in biology that were initiated three decades ago; and (5) in 2017, the newly established National Institute for Innovation in Manufacturing Biopharmaceuticals (NIIMBL) will join the IBBR. NIIMBL is the 11th institute to be created in the Manufacturing USA Network. It is the first of these institutes with a focus area chosen by industry and the first with funding, $70 million, from the Department of Commerce

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⁶ John Kucklick, “Environmental Chemical Sciences Group,” presentation to the panel, May 9, 2017, p. 2.

⁷ Frank Mari, “Marine Biochemical Sciences Group,” presentation to the panel, May 9, 2017, p. 2.

(DOC). Other members of the consortium, 103 companies and nonprofit organizations and 41 educational institutions have provided an additional $129 million.

This expansion of collaborative activities broadens the scope of application of NIST standards and measurements work and strengthens its connections to, and value in, industry. These strategic area partnerships connect NIST to new industries developing in the Middle West and on the Pacific coast, regions previously without a NIST presence. The scope and speed with which these collaborations have been developed is remarkable. The magnitude of the NIIMBL and the industrial connections that it makes available provide an unparalleled opportunity for NIST to accelerate the progress of U.S. industry.

The Chemical Sciences Division (CSD) is continuing NIST’s long-established tradition of developing measurement technologies, standards, and essential data to enable progress in industry, engineering, and science. The CSD and the MML are strategically pushing forward on creative and important initiatives. The steady creation of new technologies promises to bring NIST a continuing flow of opportunities to define valuable new standards and methods of measurement in order to make important contributions to the overall progress of science, engineering, technology, industry, and, as a result, to the overall economic productivity and to quality of life.

At this time, the originality, insightful selection of problems, technical prowess, and analysis in exquisite detail exhibited in CSD research is both impressive and essential to the NIST mission. The staff has used, and in many cases created, the most powerful experimental and theoretical tools for advancing its projects. The complexity of the natural systems that it investigates is daunting and the analyses are impressive. That only a few individual projects are discussed earlier is intended to avoid overloading the reader and by no means suggests that the other projects are unworthy. The CSD’s contributions continue to support NIST’s position as a leader among international standards-setting institutions and serve as an important contributor to national strength in science, engineering, and technology.

Opportunities and Challenges

Batteries are critical components for new technologies and for many ongoing uses in society. Applications are making increasingly high demands on the performance of batteries. When it comes to creating batteries that approach 100 percent efficiency, are safe and rechargeable for years, and are economical and lightweight, there are many complicated chemistry and materials problems that remain to be solved. NIST has a dramatic start to solving such problems through CSD’s work on 3D imaging of Li-ions in operating batteries. What roles NIST could play in the future of batteries is a question that needs to be deliberated upon and addressed.

There are many universities and government laboratories in the Washington, D.C., metro area that share interests with NIST. By establishing a regional seminar series or occasional workshops on a topic or set of topics of broad interest (such as atmospheric or marine chemistry) or an efficient, high-quality regional nuclear magnetic resonance (NMR) facility, a group or division could attract researchers and students to visit NIST. Such activities could ultimately develop joint research programs or shared instrumentation facilities, or identify a promising new staff member to recruit. This could be particularly helpful in attracting a more diverse group of candidates for the National Research Council (NRC) Associateship Program and for positions on the NIST scientific staff. NIST’s recent track record in research collaborations bodes well for future success in this vein.

In reference to the CSD’s collaborations with industry, the CSD staff described the extensive utilization of NIST’s standards and data products and listed the industries interested in each project presented. However, it was less clear during the review whether there were temporary exchanges of personnel, or technology transfer by NIST scientists moving to industry, or congressional testimony by industry leaders citing their substantial investment in, or the major impact on, the corporate goals of an NIST project. It was subsequently learned that 1 of the 55 visitors to CSD laboratories came from industry. The number of industry visitors to NIST and NIST staff visits to industry could be substantially

increased. The recent creation of the NIIMBL, with its $200 million budget, provides a major opportunity for meaningful collaboration between NIST and industry.

In some areas of chemical biology research, NIST is a relatively small contributor. In these areas, collaborations with user communities and publications are particularly important for NIST to become recognized and utilized, and to be able to attract excellent new staff members in chemical biology.

PORTFOLIO OF SCIENTIFIC EXPERTISE

Accomplishments

During the reorganization of the MML four years ago, NIST’s chemical sciences expertise was integrated into a single division, the CSD, by combining two groups from the former Chemical and Biochemical Reference Data Division with the Analytical Chemistry Division. This process brought together experts in measurement sciences, RMs, reference data, theory, and chemical informatics. The result of this change is that the division’s programs now have a balance between measurement services and fundamental research. During the past 3 years, the division created eight groups in order to solidify technical expertise, optimally satisfy stakeholder needs, take on the nation’s technical challenges, and optimize relationships for CSD’s crosscutting program areas.

The division’s scientific personnel are both talented and productive. They have been recognized within MML, NIST, and the DOC for their excellent professional contributions. The MML Awards Committee organizes the preparation of nominations for a series of internal MML awards, while the MML Accolades Committee accepts nominations from staff, associates, and collaborators.

During 2016, the MML Accolades Committee awarded Accolades to 13 CSD staff members. The CSD has done an excellent job attracting NIST and NRC postdoctoral fellows in chemistry to the laboratories. These fellowships attract applications from the top new Ph.D.’s in the chemical sciences and are rigorously vetted by the National Research Council’s experts in their fields. The successful candidates bring fresh science into NIST, are productive during their tenures, and provide an exceptional pool from which to recruit permanent staff members.

Opportunities and Challenges

To be recognized and appreciated by one’s colleagues and employer through MML awards is an excellent morale builder. There does not, however, appear to be a systematic process for successfully nominating CSD’s scientists for external awards. For the reputation of the institution and its ability to attract outstanding professional staff, to earn recognition in the scientific community nationally and internationally, and to convince funding agencies and corporations of its worth, the CSD could focus on awards and fellowship honors from major professional societies, academies, and foundations. These honors are also important morale builders and quite useful for preemptive retention of star staff members.

As part of this focus, the CSD could establish a committee with an administrative assistant who facilitates and tracks every step of the nomination process for each external award. Since there are many awards (each with its own deadlines, requirements, procedures, and eligible individuals), an awards database could be constructed and maintained for awards that scientific staff members might be eligible for. Prospective candidates would prepare and maintain current descriptions of major accomplishments, a résumé with helpful supplementary materials, and a list of prominent people in the field who could be asked to write a supporting letter. With this information, the committee could identify candidates for nomination. The committee’s main charge would be to bring in as many of the best awards as possible to the benefit of NIST. The CSD can do much better for its best staff members. Awards and the presence of NIST fellows enhance the CSD’s status within NIST, nationally, and internationally.

Given the outstanding accomplishments of CSD staff members, it was surprising to find that there are no NIST fellows within the division. Currently there are NIST fellows in the ACMD (1), BMD (1), MMSD (3), and MSED (2). The NIST fellow status as well as the DOC medals are important precursors to winning major external awards. It is also a concern that only three of the CSD’s eight groups report currently having an NRC postdoctoral fellow—3 in one group, and 1 in each of the two groups. The uneven distribution of these fellows among CSD groups and among MML divisions suggests that only a few people are utilizing the best methods for attracting excellent postdoctoral researchers. The CSD could maximize the number and quality of NIST and the National Research Council Associateship Programs’ postdoctoral fellows arriving in CSD through good networking with the university faculty members that produce the best Ph.D.’s in the fields of interest and a systematic process to ensure that attractive projects with outstanding candidates are submitted to the NRC. To identify candidates, the practice of sending letters describing the projects and project leaders to as many leading professors in the field of research as can be identified has been successful.

Systematic networking with university faculty members doing the best work relevant to NIST programs is essential for bringing in outstanding new Ph.D.’s as NIST and NRC postdoctoral fellows. The CSD’s relationships with universities through JIMB, CHiMaD, IBBR, and NIIMBL will also create additional recruiting opportunities. This will enable graduate students to come into NIST laboratories for collaborative projects, as well as the hiring of finishing postdoctoral students from university research groups.

The key to creating and maintaining an organization of outstanding and productive scientific professionals is to enable them to do the best work that they can possibly do in their chosen field and to recognize and reward their outstanding accomplishments. The basic requirements are (1) outstanding colleagues who are accessible, are always encouraging and helping each other to do their best, and are able to collaborate when research directions converge; (2) physical facilities that are fully functional and well maintained; (3) the best available equipment with technical staff members who can help create something even better; (4) supportive, experienced, and expert administrative staff members who get equipment and supplies purchased, renovate or alter laboratories to accommodate new work, process grants and contracts swiftly, track and report on budgets monthly, appoint and pay research laboratory personnel, and take care of the many distracting, nonscientific tasks that arrive on the researcher’s desk; and (5) a working environment that values and nurtures diversity. These are challenging requirements, especially with buildings in their second half-century of service, a lean support staff, and budgets built more for subsistence than to build excellence. That NIST continues to accomplish important work, including exceptional, groundbreaking progress in science, is a great credit to the organization. Nevertheless, there is ample room for improvement, especially regarding items 2, 4, and 5 in the preceding list.

ADEQUACY OF FACILITIES, EQUIPMENT, AND HUMAN RESOURCES

Accomplishments

The CSD’s equipment of all sizes, from National Synchrotron Light Source II (NSLS-II) beam lines to tiny diode lasers, is quite excellent and supports the work of the entire laboratory well. The MML is encouraged to maintain the quality of equipment required to keep the MML state-of-the-art for standards work into the future.

Opportunities and Challenges

The CSD’s aging and outdated building infrastructure cannot support the missions of the division and of NIST into the future. Standards work requires flawless performance of the most exacting precision

experiments. With 10 percent of MML space up to modern standard and another 10 percent only modestly compromised, MML researchers have managed to make progress by pasting band aids over problems as they work and by crowding too many instruments into those few spaces that provide proper conditions for sensitive instrumentation. As these buildings and their infrastructures continue to decay, it will become increasingly difficult, expensive, and, for some important purposes, impossible to work. If action is not taken to rebuild these facilities, the most capable staff members will begin to leave NIST—and recruiting scientists that can do this exacting work would become difficult. Ultimately, the nation could lose this institution, which is so vital for its scientific and technological progress. Although it is not possible to replace most of the MML research facilities during the term of its current 5-year strategic plan, the process for creating a long-range plan for facilities renewal for the MML, or even better, a NIST-wide plan, needs to begin promptly so that implementation toward a coherent whole can proceed in stages.

The CSD staff is approximately 20 percent of the MML staff; however, none of the MML NIST fellows or administrative staff are in the CSD. In total, 115 scientific staff members and approximately 50 associates in the CSD are supported by only 4 technicians and 8 support staff. This situation results in Ph.D. scientists doing most of the laboratory work that could be done by technicians, as well as most of the administrative tasks required for their research and development (R&D) work.

Additionally, there is substantial room for improving the efficiency and quality of the administrative support services for research. The procedures for purchasing supplies and equipment and for obtaining approvals continue to require too much time and effort on the part of the researcher and take too long for administrative action. The processes for requisitioning, approving, contracting, and completing maintenance repairs or alterations in buildings that are required for research function very poorly, if at all. In response to these perennial NIST problems and to the findings of the 2014 National Academies Assessment, the MML assigned some members of its technical staff to work 20 percent of the time on these processes affecting the CSD as well as other MML groups.

Some research institutions have made good progress for both the administrators and the researchers by keeping data on the accuracy, turnaround times, and costs for administrative processes. Such data are valuable for benchmarking the quality and cost of administrative work, for planning improvements, and for setting performance goals and standards in discussions with administrative staff. Tracking and sharing the data over time can build confidence in the groups and can enable both groups and individuals to be rewarded on the basis of quantitative standards.

The division has expressed concerns that access to costly pieces of equipment is limited to members of the group, or even just to the individual, that originally obtained it. Better access to equipment is achieved in many research institutions by establishing instrumentation centers, especially for commercially available instruments. Such centers include a technical staff member (or members) who educates and assists users, maintains upgrades, and ultimately replaces equipment. The economics of such service facilities depends on having enough of a variety of equipment and expert staff to satisfy the needs of the user base that fully utilizes such resources.

For some purposes, a group within the CSD has enough customers of its own. More often, the facilities will need to serve, and possibly be located, within other divisions or laboratories within NIST, or other research institutions within the greater Washington, D.C., metro area. Alternatively, the CSD may be able to satisfy some of its needs by purchasing time at existing facilities located elsewhere.

DISSEMINATION OF OUTPUTS

Accomplishments

The CSD’s scientific staff members, NRC postdoctoral fellows, and graduate research associates produce many valuable types of outputs, each with its own unique variety of impacts. Specifically, the

CSD lists 335 journal articles (18 percent of the MML total) and 59 NIST reports (42 percent of the MML total) published since the 2014 National Academies Assessment (from April 1, 2014, to May 5, 2017).⁸ This amounts to 1.96 journal papers per scientific staff member per year—or 2.3 including NIST reports. This is overall quite good considering that some scientific staff have duties, such as the creation and maintenance of SRMs, that rarely lead to publications.

The CSD is also responsible for the creation, documentation, production, and support of 60 percent of NIST’s 1300 SRMs. This is a major contribution to industry and to all chemical scientists and engineers. The MML delivered 90,000 SRMs to customers during the last 3 years.⁹ From May 2015 through March 2017 CSD staff responded to over 850 technical inquiries regarding the use of NIST SRMs that came from scientists in 62 nations and 46 states.¹⁰

The NIST Chemistry WebBook is an immense compendium of carefully documented and verified data on the properties of 80,000 chemical species used by more than 13,000 unique users per day. The NIST mass spectrometry database is incorporated into the software package for nearly every commercial mass spectrometer. The income from this product alone has averaged $6.8 million per year for the past 3 years.

The Inorganic Crystal Structure Database (ICSD) is currently second in sales for the MML at $0.65 million per year. The chemical reactions database makes it possible to calculate the rate at which products are formed in a chemical factory, in an automobile engine, or in the atmosphere.

Standard instruments, calibration samples, and methods are provided for by the CSD and include many types of spectroscopy used for basic research and applications; a data hub that supports the spectroscopic identification of novel psychoactive substances; RMs used to train dogs to detect explosives and illicit drugs by smell; the calibration of quantitative determinations in many types of hospital blood tests (including the latest metabolomics and gene sequencing techniques); and the measurement of the concentrations of noxious gases (carbon dioxide and other greenhouse gases) in the atmosphere of a city, or of ozone, in order to understand, predict, and protect humanity from lung disease, skin cancer, and global warming. Neutrons are being used to study the behavior of lithium ions in operating batteries, with potential major impact on the use of batteries on the national electric grid, in transportation systems, and with almost any electronic or electrical device.

The CSD’s collection of marine specimens from the Marine Environmental Specimen Bank are collected, processed, and stored to provide valid historical comparisons for 50 to 100 years. These specimens will support building a detailed understanding of the evolution of ocean environments into the future and its impact on fisheries, coral reefs, and other ocean resources.

The CSD scientists also serve on 80 national and international standards committees and hold leadership positions on 6. They have many collaborations and information exchanges with other organizations, which constitute a substantial part of CSD’s impactful output. The division works with the Centers for Disease Control (CDC), NOAA, the U.S. Navy, NASA, National Institutes of Health (NIH), the Arctic Monitoring and Assessment Programme (AMAP) of the Arctic Council, as well as with a wide range of industries. Continuing to expand these activities selectively will enhance NIST’s impact.

Opportunities and Challenges

To better enhance NIST’s impact on the success of U.S. industry, the CSD can initiate personnel exchanges with key industries so that the CSD staff can have a deeper understanding of their needs. That would also enable industry personnel to learn of NIST measurement technologies, research methods, data sets, and other capabilities. This is one way that the CSD can apply its available research directly to industries’ needs and to discuss additional ways in which NIST could be helpful. The CSD could also

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⁸ NIST Material Measurement Laboratory, “Made to Measure,” p. 156.

⁹ Ibid., p. 25.

¹⁰ Ibid., p. 148.

seek out start-up companies who are forging new directions that may require new standards and reference data. Additionally, it could serve on the committees of industry standards setting bodies. In doing so it could report on the acceptance and use of NIST standards in specific industries and on any needs for new standards.

The CSD could also adopt a collaborative approach with industry for setting goals and defining metrics for the value of NIST’s work to industry and documenting the impact of NIST’s work on industry. This could make a convincing case for funding to industrial leadership, to the DOC, and to Congress.

Additionally, it could take full advantage of the opportunities, industrial contacts, and resources available through the NIIMBL. They could both contribute to and monitor the programs and progress of the work at NIIMBL.

Finally, the CSD could ensure that early progress is reported as an editorial or as news in professional and industrial magazines and journals, in addition to the usual journal articles and NIST reports the CSD publishes in.