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Sandia National Laboratories Early Career University Faculty Mentoring Program in International Safeguards

Recent years have seen a significantly increased focus in the areas of knowledge retention and mentoring of junior staff within the U.S. national laboratory complex. In order to involve the university community in this process, as well, an international safeguards mentoring program was established by Sandia National Laboratories (SNL) for early career university faculty. After a successful experience during 2019, the program continued into 2020 to include two new faculty members who were paired with SNL subject matter experts based on the topic of their individual projects: one to work on advanced laboratory work for physics, technology, and policy of nuclear safeguards and nonproliferation, and the other to look at machine learning applied to international safeguards and nonproliferation. There is a two-pronged purpose to the program: fostering the development of educational resources available for international safeguards and exploring new research topics stemming from the exchange of mentor and mentee. Further, the program as a whole allows for junior faculty members to establish and expand a relationship network within international safeguards. In addition, programs such as this build stronger connections between the academic and the national laboratory community. Thanks to the junior faculty members that now have new connections into the laboratory community and potential for collaboration projects with the laboratories in the future, safeguards knowledge can actually increase far beyond just individually engaging students using this new and efficient avenue.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Sandia Academic Alliance Program Collaboration Report: 2020-2021 Accomplishments

University partnerships play an essential role in sustaining Sandia’s vitality as a national laboratory. The SAA is an element of Sandia’s broader University Partnerships program, which facilitates recruiting and research collaborations with dozens of universities annually. The SAA program has two three-year goals. SAA aims to realize a step increase in hiring results, by growing the total annual inexperienced hires from each out-of-state SAA university. SAA also strives to establish and sustain strategic research partnerships by establishing several federally sponsored collaborations and multi-institutional consortiums in science & technology (S&T) priorities such as autonomy, advanced computing, hypersonics, quantum information science, and data science. The SAA program facilitates access to talent, ideas, and Research & Development facilities through strong university partnerships. Earlier this year, the SAA program and campus executives hosted John Myers, Sandia’s former Senior Director of Human Resources (HR) and Communications, and senior-level staff at Georgia Tech, U of Illinois, Purdue, UNM, and UT Austin. These campus visits provided an opportunity to share the history of the partnerships from the university leadership, tours of research facilities, and discussions of ongoing technical work and potential recruiting opportunities. These visits also provided valuable feedback to HR management that will help Sandia realize a step increase in hiring from SAA schools. The 2020-2021 Collaboration Report is a compilation of accomplishments in 2020 and 2021 from SAA and Sandia’s valued SAA university partners.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Pursuing theranostics: a multimodal architecture approach

Theranostics is a field of nuclear medicine which uses the same targeting vector and chelating system for both a diagnostic and therapeutic radionuclide, allowing for uniformity in imaging and treatment.

Bender, Aidan A. [Nuclear Engineering Program, Uni↗

Universal Polarization Transformations: Spatial Programming of Polarization Scattering Matrices Using a Deep Learning‐Designed Diffractive Polarization Transformer

Abstract Controlled synthesis of optical fields having nonuniform polarization distributions presents a challenging task. Here, a universal polarization transformer is demonstrated that can synthesize a large set of arbitrarily‐selected, complex‐valued polarization scattering matrices between the polarization states at different positions within its input and output field‐of‐views (FOVs). This framework comprises 2D arrays of linear polarizers positioned between isotropic diffractive layers, each containing tens of thousands of diffractive features with optimizable transmission coefficients. After its deep learning‐based training, this diffractive polarization transformer can successfully implement N i N o = 10 000 different spatially‐encoded polarization scattering matrices with negligible error, where N i and N o represent the number of pixels in the input and output FOVs, respectively. This universal polarization transformation framework is experimentally validated in the terahertz spectrum by fabricating wire‐grid polarizers and integrating them with 3D‐printed diffractive layers to form a physical polarization transformer. Through this set‐up, an all‐optical polarization permutation operation of spatially‐varying polarization fields is demonstrated, and distinct spatially‐encoded polarization scattering matrices are simultaneously implemented between the input and output FOVs of a compact diffractive processor. This framework opens up new avenues for developing novel devices for universal polarization control and may find applications in, e.g., remote sensing, medical imaging, security, material inspection, and machine vision.

Optical neural networks↗

Safeguards by Design in Nuclear Engineering Design Courses: Engaging Universities in Safeguards by Design

Engaging professionals across the breadth of the nuclear industry to educate them on international safeguards objectives and methodology is logistically challenging, especially in the United States, where individuals may not interact with the IAEA and are not as familiar with implementing international safeguards. However, incorporating international safeguards concepts into the mandatory curriculum of nuclear-related university degree programs around the world, complementary to nuclear safety and security concepts, could reach individuals who will go on to be professionals acting in a variety of roles across the nuclear industry (e.g., developing nuclear-related advanced technologies, designing or operating nuclear facilities, serving as State regulators). This would ultimately lead to more effective and efficient safeguards, including helping to move safeguards by design from a concept to a standard practice, as future designers, operators, and State regulators would be more familiar with international safeguards. This could also potentially address human resource challenges by creating a broader base of individuals knowledgeable about the IAEA mission from which to draw future inspectors and analysts. In order to implement this idea, the Y-12 National Security Complex in Oak Ridge, Tennessee, in conjunction with the Center for Nuclear Security Science & Policy Initiatives (a research institute associated with Texas A&M University), targeted nuclear engineering undergraduate students taking the mandatory design course at Texas A&M and the University of Tennessee. The project objective was to introduce safeguards by design concepts to individuals who are planning to work in a broad range of nuclear-related careers. The paper describes the project methodology, which included the project leads creating and presenting lectures on safeguards to the design class and mentoring teams working on design team projects that incorporated safeguards. The paper also identifies lessons learned while incorporating safeguards topics into nuclear engineering university degree programs.

99 GENERAL AND MISCELLANEOUS↗

TUMME: Tsinghua University Minnesota Master Equation program

We report that TUMME is a program for assembling and solving master equations for gas-phase chemical kinetics based on chemically significant eigenmodes. TUMME has interfaces to the Gaussian, Polyrate, and/or MSTor output files that allow the master equation code to obtain the microcanonical flux coefficients needed for the coefficient matrix of the master equation. The flux coefficients for reactions with barriers can be calculated by multi-structural variational transition state theory with small-curvature tunneling (MS-VTST/SCT) or by simpler approximations to this such as conventional transition state theory without tunneling (also called RRKM theory). The flux coefficients for barrierless reactions are provided by a hard-sphere model. TUMME is written in double precision with Python 3; quadruple and octuple precision are also available for some subtasks in C++. The Python code can run in serial or parallel (MP or MPI), and the C++ code can run on a single processor or on multiple processors with OpenMP.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The SuperCDMS Program at Texas A&M University (Final Technical Report)

This 3-year funding supported many critical tasks of the SuperCDMS SNOLAB program. The Texas A&M group of 4 investigators (Mahapatra, Toback, Harris and Mirabolfathi) have a broad range of expertise that covers most aspects of the SuperCDMS experiment, from detector development and testing to electronics and data acquisition. We have successfully delivered most of the proposed deliverables for this project, including producing the prototype detectors for the SuperCDMS SNOLAB project.

47 OTHER INSTRUMENTATION↗

De Novo Design of High‐Affinity Miniprotein Binders Targeting Francisella Tularensis Virulence Factor

Abstract Francisella tularensis poses considerable public health risk due to its high infectivity and potential for bioterrorism. Francisella‐like lipoprotein (Flpp3), a key virulence factor unique to Francisella, plays critical roles in infection and immune evasion, making it a promising target for therapeutic development. However, the lack of well‐defined binding pockets and structural information on native interactions has hindered structure‐guided ligand discovery against Flpp3. Here, we used a combination of physics‐based and deep‐learning methods to design high‐affinity miniprotein binders targeting two distinct sites on Flpp3. We identified four binders for site I with binding affinities ranging between 24–110 nM. For the second site, an initial binder showed a dissociation constant ( K D ) of 81 nM, and subsequent site saturation mutagenesis yielded variants with sub‐nanomolar affinities. Circular dichroism confirmed the topology of designed miniproteins. The X‐ray crystal structure of Flpp3 in complex with a site I binder is nearly identical to the design model (Cα root‐mean‐square deviation (RMSD): 0.9 Å). These designed miniproteins provide research tools to explore the roles of Flpp3 in tularemia and should enable the development of new therapeutic candidates.

Gokce‐Alpkilic, Gizem [Molecular Engineering and S↗

NREL's Student Training in Applied Research Program

The NREL Student Training in Applied Research (STAR) internship is a year-long program that provides undergraduate students from minority-serving institutions the opportunity to contribute to cutting-edge research while progressing in their studies at their home universities. The program connects students and faculty with NREL's team to foster a future generation of industry leaders and sustained research engagement.

ENERGY PLANNING, POLICY, AND ECONOMY↗

Photofission Validation Measurements for Active Interrogation Standards

Executive Summary PNNL has been developing technical standards for the detection of special nuclear material (SNM) in cargo containers using active interrogation approaches. Since the use of kilogram-scale quantities of SNM is impractical for standards testing, the work focused on designing surrogates that provided similar signature as the SNM. There are many active interrogation approaches to detect SNM; the standards development considered photofission, differential die-away and nuclear resonance fluorescence. Of these approaches, photofission currently carries the most interest. However, uncertainties in the photofission cross sections are as large as 50%, so that validation measurements are necessary to provide confidence that the surrogate will perform similarly to the SNM. This document describes approaches for conducting those validation measurements as well as provides a rough order-of-magnitude cost estimate for performing them. Photofission provides many observables for the detection of SNM. The standards development considered prompt neutrons, delayed neutrons and delayed gamma rays as possible detected particles. The surrogates, which consist primarily of depleted uranium (DU), were designed to reproduce the strength of these particles for a targeted quantity of 2 kg of HEU. Different surrogates are required for different measurement approaches because of the difference in cross section between 235 U and 238 U. For the standards validations, the relative strength of the detected particles for HEU and DU must be measured. To avoid measurements with kilogram-sized SNM, the validation approach is focused on two comparisons. In the first comparison, the relative rates for approximately 10 g samples of DU and HEU will be measured. This comparison will provide the basis for validating the relative strength of the detected particles for HEU and DU. In the second comparison, the relative rates for the approximately 10 g and 1 kg sample of DU will be measured. This comparison will enable the validation of secondary processes that occur after photofission that impact the measurement for kilogram-scale samples. For instance, for 2 kg of HEU, as much as 50% of the fission induced in the sample is induced from fission neutrons generated through photofission. There is a limited range of facilities in the U.S. that have both the necessary accelerator capability and the ability and willingness to handle SNM. Two such facilities, the Idaho Accelerator Center at Idaho State University and the Nuclear Engineering Program at the University of Michigan, have both expressed an interest in participating in such measurements. Both would need to amend their licensing to handle the 10 g of HEU proposed for these measurements. The rough order-of-magnitude cost estimate for all three validation measurements is $1.1M, spread over three years. Each of the three measurements could be performed separately, at approximately one-third of that cost. There are a number of critical assumptions in these cost estimate that will need to be confirmed before a more reliable cost estimate can be established. PNNL will manage the effort to ensure that the overall objective of the validation measurements can be achieved and will fabricate the 10 g samples of HEU and DU. Most the labor for the measurements will be provided by two collaborating universities as research opportunities for students. The successful completion of these validation measurements will reduce the uncertainties in the proposed standards from about 50% to 5%. The measurements would also provide some much-needed nuclear data on photofission.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Shrub and sedge rhizosphere communities display distinct affinities toward exudates and soil organic matter degradation: a quantitative stable isotope probing analysis

Warming temperatures are accelerating permafrost thaw and changing tundra vegetation, where woody shrubs are displacing sedges. Shrubs, such as Betula nana, and sedges, such as Eriophorum vaginatum, exhibit distinct life strategies including unique root-associated, or rhizosphere microbial communities. As permafrost thaws it unlocks previously unavailable carbon and nutrient sources resulting in deeper roots and a translocation of rhizosphere communities. Because permafrost microbial communities contain lower diversity and biomass than rhizosphere communities, the coalescence of rhizosphere and permafrost microbial communities could alter soil organic matter (SOM) degradation rates and increase greenhouse gas emissions. To identify metabolic strategies across distinct rhizosphere and permafrost microbial communities we conducted an isotope tracing incubation experiment. We inoculated thawed permafrost with shrub and sedge rhizosphere communities while adding exudates or water daily and compared this to an uninoculated control. After 46 days, we spiked samples with 18O enriched water or 13C enriched exudates and measured isotope incorporation into microbial DNA with quantitative stable isotope probing (qSIP). Our results indicate that exudate additions had little effect on uninoculated permafrost communities but the addition of exudates and rhizosphere inoculants had a compounding effect on respiration rates. We found that soils inoculated with shrub rhizosphere communities contained a mixture of exudate and SOM degraders while soils inoculated with sedge rhizosphere communities contained mainly SOM degraders. Finally, we found that individual microbial taxa exhibited maximum growth rates under specific combinations of microbial inoculant communities and exudate addition treatments. Our results reveal that microbial niches are strongly influenced by substrate preferences and community context, and suggest that a reduction in sedges and an expansion of shrubs may provide a mechanism by which permafrost carbon losses are mitigated through corresponding shifts in microbial communities and their substrate preferences.

Schaefer, Sean R [Natural Resources and Earth Syst↗