the Applied Chemicals and Materials Division. The Reference Fluid Thermodynamic and Transport Properties Standard Reference Data provides thermophysical property data for 140 industrially important fluids and their mixtures and is used by tens of thousands of engineers across hundreds of organizations. The ThermoData Engine standard reference data set contains tens of thousands of materials, including pure compounds, mixtures, and chemical reactions, and underlies process simulation tools used by industry. This data set is built by compiling data reported in scientific journals; MML is not generating the data, it is finding it and compiling it for community use. One of their challenges, however, is that there is significant loss of experimental data owing to incomplete or inaccurate reporting in the journals. To address this issue, they have developed a set of principles for Good Reporting Practice for Thermophysical and Thermochemical Property Measurements (Bazyleva et al. 2021), which was published as an International Union of Pure and Applied Chemistry Technical Report. NIST collects fees from its users of its thermophysical properties data, which only accounts for about 50 percent of the total cost of the program to division.

Several key advances were made by the Applied Chemicals and Materials Division over the past 3 years. In metrology science, they developed key instrumentation and applications. The development of extreme ultraviolet atom probe tomography, the only one of its kind in the world, will revolutionize the chemical characterization of nanoscale structures and interfaces by overcoming the limitations of commercially available atom probe tomography instruments. (Most such instruments use high temperatures or high electrostatic fields to drive atoms off the surface, which can lead to changes in the local atomic structure via diffusion and other mechanisms. Extreme ultraviolet atom probe tomography uses a wavelength that drives atoms off the surface with little change in the local structure.) The Fluid Characterization Group has pioneered novel uses of nuclear magnetic resonance that enable the concurrent determination of composition, pressure, and temperature for vapor, liquid, or combined vapor and liquid samples. This nuclear magnetic resonance method is being used, in addition to other applications such as sequestering CO₂ in cement, to do ground-breaking, in situ vapor-liquid equilibrium measurement in which they can measure temperature, pressure, vapor-phase composition and liquid-phase composition, which will lead to better thermodynamic models. Making use of a novel method that the Fluids Characterization Group previously developed for vapor pressure measurements over six orders of magnitude, members of the group have participated in a pilot study measuring tetrahydrocannabinol (i.e., THC) in breath aerosols before and after legal-market product inhalation as part of a project to create a cannabis breathalyzer in a project funded in part by the Department of Justice.

Work in the Applied Chemicals and Materials Division has also led to advances in materials for use in additive manufacturing. First, standardization of photopolymer additive manufacturing technologies will significantly accelerate the adoption of the additive manufacturing of plastics, soft materials, and biological materials. Second, division staff discovered a novel fatigue-resistant additive manufacturing titanium microstructure and developed an inexpensive process control technique to significantly improve fatigue performance, which will enable that alloy to be used in medical device applications, such as hip replacements.

Opportunities and Challenges

The Fluid Characterization Group has undergone a rather large change in personnel since the FY 2020 review, losing 7 staff and adding 2 new permanent staff and 3 term staff. To give a sense of the significance of this change, the group has 6 permanent staff and 2 associates. It did at the time of the prior assessment, too. As part of this change, there was a dramatic change in the makeup of their staff, with all of their new staff being chemists, while losing 2 of the four chemical engineers and both of the mechanical engineers. Despite these changes, the group remains a small but engaged, highly collaborative, productive group conducting and disseminating impactful research. Although small, they have made significant advances. However, longer-term program building requires a more stable

workforce. The Fluids Characterization Group will be moving their research to renovated labs in Building 1, Wing 4.

The nanoscale reliability team has several legacy projects that are ideally suited to impact the upcoming investments through the CHIPS and Science Act of 2022. The team has received advanced characterization instrumentation shared with other groups across NIST Boulder (through the precision imaging facility), which puts them in an ideal position to lead characterization efforts for projects related to the CHIPS Act. The CHIPS Act has the promise of a major source of funds over the next few years. Applied Chemicals and Materials Division has hopes of spending $20 million in funds from this act in the 2024–2025 time frame for purchasing major pieces of equipment, such as scanning electron microscopes and transmission electron microscopes.

Hydrogen-assisted fracture and cracking remains a vexing and poorly understood phenomenon in high strength materials such as precipitation-hardened and age-hardening steels, which are essential in the oil and fracking industry because of the increased depth of oil and gas wells. The work of the Fatigue and Fracture Group at MML contributes greatly to the metals industry as a whole to better understand the mechanisms associated with these phenomena with high value for industry. It is not clear how much cooperation and support there is from manufacturers of alloy steels that are susceptible to hydrogen cracking and if such partnership can be exploited better to grow and expand the program.

How the Applied Chemicals and Materials Division moves forward and maintains their competitiveness, however, is not as clear given that one of their buildings (Building 24) is rated so poorly that it would be less expensive to tear it down than renovate. For example, while the Fatigue and Fracture Group has unique instrument capabilities (e.g., a million-pound load frame and the hydrogen research facility), it is housed in old buildings (including Building 2) without modern support systems and features. Reportedly, there have been long standing issues with stable electrical power and chilled water. While the chilled water provision is now reportedly working well after major campus level upgrades in 2022, the electrical power stability remains very problematic and is a site wide issue at NIST-Boulder. The temperature control in all three buildings (2, 8, and 12) is also not good and has to be accounted for in equipment and experiment design and execution. Even if new buildings are constructed, we were told that relocating much of the current equipment will be cost prohibitive and there is a need to couple the buildings with investment on new equipment.

Perhaps the biggest challenge that the Applied Chemicals and Materials Division faces is how to continue support for their legacy work in light of the new opportunities arising from the CHIPS Act and the recent development of new materials for meeting the challenges of global climate change. As noted elsewhere, salary costs at NIST are growing about twice as fast as their base funding, requiring them to find new funding just to keep even. How they respond to new initiatives thus becomes of grave concern. The Applied Chemicals and Materials Division may have to retire old programs to free up funds for new, and highly impactful, work. How the division makes those decisions will be a challenge and when asked, they admitted that it is very difficult for them. However, they have relatively recent experience in doing this, ending a 20-year program in measuring vapors to find explosives and moving toward the cannabis breathalyzer and potentially, breath-based diagnoses of illnesses. What we would have liked to see is a plan for how they will make those decisions.

Recommendation 3-1: The Applied Chemicals and Materials Division should develop a process to evaluate the maturity and current and future importance of ongoing projects relative to new opportunities to help decide which programs could be cut in effort or retired completely.

expectations of management nor the expectations of young staff and postdoctoral fellows were being consistently met.

Recommendation 3-2: The Applied Chemicals and Materials Division, and the Material Measurement Laboratory broadly, should have a streamlined and standardized mentoring plan with suitable evaluation of the mentors.

BUDGET, FACILITIES, EQUIPMENT, AND HUMAN RESOURCES

The budget of the Applied Chemicals and Materials Division in FY 2023 was $23.371 million, comprising $13.993 million from appropriations, $4.899 million from reimbursable work, and $4.478 million from providing services and a working capital fund. It has a total of 91 staff, comprising 55 scientists, 2 technicians, 4 support staff, 1 fellow, and 29 associates.

Accomplishments

To carry out its mission, the Applied Chemicals and Materials Division needs onsite access to new, state-of-the-art, advanced characterization tools. The division has been successful in finding creative solutions (e.g., partnering with other divisions and purchasing equipment from U.S. government surplus listings) to not only upgrade their current equipment but to also obtain funding for developing new and unique instruments that are not widely available elsewhere (e.g., MML’s extreme ultraviolet atom probe tomography instrument and nuclear magnetic resonance to probe the vapor-liquid phase equilibria).

A glaring issue, which is adequately highlighted in prior review reports, are aging facilities and infrastructure, which handicaps the research efforts in the Applied Chemicals and Materials Division. The division has been successful, however, in finding funds to renovate laboratory space in the newest building, Building 81. They have also found funding and have plans in place to do further renovation in Wing 4 of Building 1, with a planned construction start of 2024 or 2025.

Opportunities and Challenges

While the appropriated funds from NIST to the Applied Chemicals and Materials Division increased by about 9.4 percent since the 2017 review (FY 2016), the Scientist-4 (ZP-IV) midpoint salary increased over twice as fast (by more than 20 percent) over the same time period. There is a variety of reasons for this. A major driver in salary growth was a market salary survey and resulting upward adjustments to MML staff salaries to be more competitive. The disparity between funding growth and salary growth means that increased funding from outside projects is required to just maintain the division’s budget situation, which has the potential to adversely affect both program development and maintaining standards and the ability of the division to move into new areas of research to better meet future industrial needs. The panel noted that experienced, and more expensive, PhD-level scientists are involved in many routine-seeming tasks related to ongoing activities such as the production of standard reference materials and data sets. It might be possible to increase the use of technicians, who are typically less expensive, to conduct routine tasks and thereby stretch limited funding further while supporting ongoing work and developing new work.

Given the funding issues just described, it would be good if the Applied Chemicals and Materials Division could recover more funds from users who use their products and services. The Charpy program, for example, generates about $2 million from external payments, which covers most or all of its costs. The division’s standard data products, however, seem to recover only about 50 percent of their costs. However, MML contends that the division is charging as much as users would be willing to pay and that charging more would result in fewer users for the division’s standard data products. It would seem that a

detailed market assessment might be a way to assess and maximize the return on the long-term investment in generating and maintaining MML’s data-based products.

Current research in Buildings 2 and 24 is significantly affected by the poor control of temperature and air flow in their laboratories. Indeed, Building 24 has been assessed with a facilities condition index of –13, indicating that it would be more cost effective to tear down that building and replace it than to attempt to renovate it to address the needs of the research conducted in this building. It is worth noting that according to the 2023 National Academies report Technical Assessment of the Capital Facility Needs of the National Institute of Standards and Technology (NASEM 2023), there is a plan in preparation to address facility conditions for MML and all of NIST. This plan and associated funding are discussed in more detail in Chapter 1 of this report and in the 2023 report.

Making use of CHIPS Act funding, the Applied Chemicals and Materials Division has an aggressive plan to work with the Physical Measurement Laboratory to spend $20 million to substantially improve the NIST-Boulder Precision Imaging Facility in the 2024–2025 time frame. The plan includes the purchase of new tools, including electron microscopes and focused-ion beams.

As noted in the FY 2020 MML assessment (NASEM 2021), the Applied Chemicals and Materials Division’s dependence on associate staff may lead to potential program continuity issues as the tenure for short-term employees ends. The division may not succeed in sustaining additional program growth through reliance on increases in future associates.

Recommendation 3-3: To maximize outcomes from the use of external funds, the Applied Chemicals and Materials Division should make greater use of technicians for maintaining legacy projects and provide adequate staff time for new initiatives.

Recommendation 3-4: The Applied Chemicals and Materials Division should carry out a detailed market assessment to assess and maximize the return on the long-term investment in generating and maintaining Material Measurement Laboratory’s’ data-based products.

EFFECTIVENESS OF DISSEMINATION EFFORTS

Accomplishments

The programs at the Applied Chemicals and Materials Division that span emerging topics such as photopolymer additive manufacturing and legacy historical needs such as Charpy testing and are largely driven by the stakeholder needs. There is significant interaction between the stakeholders and division to continuously improve the program outputs to serve the stakeholder needs.

The Applied Chemicals and Materials Division has been very effective in disseminating its outputs in several different ways. Division personnel publish substantially in the open literature, with 229 papers in archival journals, 18 in conference proceedings, 9 book chapters, and 24 reports during the period between the 2020 assessment and this assessment. This amounts to a journal publication rate of approximately 1.3 papers per researcher per year. The staff members actively participate in seminars, workshops, and conference presentations with 160 invited presentations in the past 3 years. The division has worked closely with a variety of organizations, such as the American Society for Testing and Materials, the International Organization for Standardization, and the American National Standards Institute in developing standards. As noted above, the staff participates in as many as 69 standards committees with numerous staff members assuming leadership positions on these committees.

The Applied Chemicals and Materials Division has also been very successful at disseminating their work on standards. Currently there were 21 standard reference material and reference material activities and 6 standard reference data activities in the division. There are several notable examples of programs driven by stakeholder needs, most notably the Charpy Impact Machine Verification Program and the Thermophysical Properties of Fluids Group. The Charpy Impact Machine Verification Program

sells 17 distinct standard reference materials and provides associated services to more than 1,900 customers in 73 countries to enable certification of the Charpy Impact Test Machines used to ensure that the steel produced is in compliance with American Society for Testing and Materials and International Organization for Standardization standards. It has remained the leading NIST standard reference material year after year. The division’s Reference Fluid Thermodynamic and Transport Properties standard reference data database has 1,423 annual licenses and is a go-to source of thermophysical property data for the refrigeration, natural gas, aerospace, and other industries. This program calculates the thermodynamic and transport properties of 140 industrially important fluids and their mixtures and is used by tens of thousands of engineers across hundreds of organizations for product and process design. The NIST Standard Reference Database 103b (the ThermoData Engine) contains original thermodynamic experimental data collected from archival scientific journals for ~29,000 pure compounds, ~75,000 binary mixtures, ~24,000 ternary mixtures, and ~8,200 chemical reactions with a total of more than 8,000,000 individual data points.

The Applied Chemicals and Materials Division has focused on engaging with their customers through a variety of activities, including hosting 18 focused workshops, developing 46 cooperative research and development agreements, 18 material transfer agreements, 17 nondisclosure agreement, 11 interagency agreements, 2 memoranda of understanding, and 4 consortia over the past 3 years. These mechanisms allow the division to monitor the use and impact of the program outputs.

The Applied Chemicals and Materials Division has been awarded 1 patent with 7 additional invention disclosures and patent applications over the past 3 years.

Overall, the Applied Chemicals and Materials Division does an excellent job of disseminating its output to all stakeholders.

Opportunities and Challenges

While the Applied Chemicals and Materials Division has created significant impact with key standard reference data and standard reference materials, it needs to, as much as feasible, increase revenues from those products so it can better fund these activities, which would enable the division to explore both new solutions to its ongoing work and new programs focused on the changing needs for alternative materials.

REFERENCE