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DOE OSTI2023

Pressurized Water Reactor Gadolinia Pin Location Optimization

This report presents the results of lattice optimization studies performed to find optimum locations for gadolinia burnable absorber (BA) rods in pressurized water reactor (PWR) lattice fuel designs. Initial excess reactivity suppression allows core designers to further improve operational economics by extending cycle length. Gadolinia BAs are commonly used in boiling water reactor assembly designs for this purpose. In recent years, gadolinia absorbers have been used in PWR designs owing to their longer effectiveness for reactivity suppression compared with common BAs used in PWR assemblies. This report examines the optimum gadolinia pin placement in 17 × 17 PWR lattices at different fuel and gadolinia concentrations for optimized lattice performance, using the SCALE/Polaris lattice physics code. The completed work is continuation of the Light Water Reactor LEU+ Lattice Optimization (ORNL/TM-2021/2366) project. An optimization driver called the metaheuristic optimization tool (MOT) is used to automate domain space exploration and optimization of the lattice designs. Heuristics from previous light-water reactor (LWR) lattice optimization studies were used to construct the objective function and define the domain space for optimization. This work successfully demonstrated that the optimization algorithms of MOT can generate feasible, nonproprietary PWR lattice designs with gadolinia.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

PUFFIn Software Modeling for Quality Management

PUFFIn (PENELOPE User Friendly Fast Interface) was designed as a fast and simple Monte Carlo simulation tool for the transport of photons and electrons, with a primary purpose as a learning and education tool for a broad range of static configurations in the radiation processing industry. Development of the PUFFIn software is funded by the Office of Radiological Security (ORS) within the United States National Nuclear Security Administration (NNSA). PUFFIn helps fill the education and knowledge gaps in the industry, as identified in reports by Fermilab (2017) and the IAEA (2020). PUFFIn uses the PENELOPE (NEA-2023) physics engine to perform simulations on static configurations. PUFFIn has support for multiple geometry types from simple, single material simulations to full 3D configurations created from CAD input files or images from X-Ray Tomography scans. PUFFin was designed to be easy for the novice user, it will generate the input and geometry files required by PENLOPE and will display the output plots within the PUFFIn interface. PUFFin is distributed for free but requires a free workshop so users can be adequately trained in its use. Workshops have been presented in the past at Texas A&M university, the Aerial-CRT facility in Strasbourg France and Jakarta Indonesia. PUFFIn simulations have been validated by 10 MeV ebeam experiments done at Aerial-CRT in France (Radiation Physics and Chemistry 222 (2024) 111774). Further user experimental comparisons were made at the medical product hands on workshop at Texas A&M in October 2024.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

The Preclinical Validation of 405 nm Light Parasiticidal Efficacy on Leishmania donovani in Ex Vivo Platelets in a Rag2 -/- Mouse Model

Violet–blue light of 405 nm in the visible spectrum at a dose of 270 J/cm 2 alone has been shown to be an effective microbicidal tool for inactivating several bacteria, HIV-1, and Trypanosoma cruzi in ex vivo plasma and platelets. Unlike chemical- and ultraviolet (UV)-based pathogen inactivation methods for plasma and platelet safety, 405 nm light is shown to be less toxic to host cells at light doses that are microbicidal. In this report, we evaluated the parasiticidal activity of a 405 nm light treatment on platelets spiked with the Leishmania donovani parasite. Following the light treatment, parasite viability was observed to be near zero in both low- and high-titer-spiked platelets relative to controls. Furthermore, to test the residual infectivity after inactivation in vivo, the light-treated low-titer L. donovani-spiked platelets were evaluated in an immunodeficient Rag2 -/- mouse model and monitored for 9 weeks. The parasiticidal efficacy of 405 nm light was evident from the lack of a presence of parasites in the mice spleens. Parasiticidal activity was confirmed to be mediated through 405 nm light-induced reactive oxygen species (ROS), as quantitatively measured by a 2',7'-Dichlorodihydrofluorescein diacetate (H 2 DCFDA)-based assay. Overall, these results confirm the complete inactivation of L. donovani spiked in ex vivo platelets by 405 nm light treatment and exemplify the utility of the Rag2 -/- mouse infection model for the preclinical validation of the parasiticidal efficacy of 405 nm light and this light-based technology as a potential PRT for ex vivo platelets.

405 nm light↗

DOE OSTI2025

Initial steady-state core simulation capability or thermal and pool-type molten salt reactors, coupling reactor physics, thermal-hydraulics, and evolving chemistry

This report presents the development and validation of an initial steady-state multiphysics capability for molten salt reactors (MSRs) under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in Fiscal Year 2025. The framework integrates neutronics, thermal-hydraulics, species transport, and thermochemistry to capture the coupled dynamics of liquid-fueled systems. Implementation and testing were performed on two representative designs: the Molten Salt Reactor Experiment (MSRE), a thermal-spectrum, channeled-flow reactor, and the Lotus Molten Salt Reactor (L-MSR), a fast-spectrum, pool-type reactor. The modeling suite employs Griffin for reactor physics and depletion, Pronghorn and SAM for thermal-hydraulics, Thermochimica for chemistry, and Saline for thermophysical properties, with benchmarking and validation carried out against historical MSRE data, experimental flow-loop measurements, and reference depletion calculations from Monte Carlo codes. The framework demonstrated the ability to reproduce key reactor behaviors including temperature feedback, reactivity losses, delayed neutron precursor transport, xenon poisoning, and redox potential evolution. The results confirm the feasibility and accuracy of the coupled models in predicting steady-state and selected transient MSR behaviors. This latter ones are used in this report as a proxy indicating that the steady-state models from which the transient starts are accurate. For MSRE, validation showed good agreement with pump start-up and natural circulation tests, while for the L-MSR, benchmarking confirmed hydraulic calibration and consistency of neutronics–thermal coupling. The tools also provided new insights into species transport, noble metal deposition, and salt solidification dynamics. On the Xenon transport front, the code is validated against the steady state Xenon poisoining measurement and showed good agreement with the experimental value. Identified areas for future work include advanced void transport modeling, three-dimensional simulations, improved alloy corrosion models, and tighter integration with high-fidelity Monte Carlo codes. These developments provide a foundation for high-fidelity MSR simulations that can support reactor design optimization, safety assessments, and long-term operational strategies.

42 - ENGINEERING↗

DOE OSTI2024

Enhanced Resistance Pines for Improved Renewable Biofuel and Chemical Production (Technical Report)

We completed phenotyping constitutive and inducible oleoresin flow across two seasons, constitutive resin canal number and density and wood terpene content in our ADEPT2 and CCLONES populations. We completed genetic association between 19 oleoresin phenotypes and a total of 523,192 SNP markers from ADEPT2 and 13,883 SNP markers in CCLONES using four mixed linear models. A total of 293 significant SNPs (FDR = 0.20) were identified. We used the MENTOR tool to mine mechanistic connections from a multiplex network constructed from poplar multi-omic data to construct a conceptual model for a subset of these significant SNPs. Our model contains 6 transcriptional regulators in addition to 3 monoterpene synthases. To generate more lines of evidence for these significant SNPs, we completed a time course RNAseq experiment after inducing vascular zone cells to differentiate into new resin canals with a methyl jasmonate treatment, a single nuclei RNAseq that identified differentiating resin canal epithelial cells and are completing analysis for a QTL study in a hybrid pine population. The time course identified 4634 significantly down and 1890 significantly up regulated transcripts after treatment with methyl jasmonate, an inducer of new resin canal formation in the vascular cambial meristem. To analyze this large set of differentially regulated genes, we created a predictive expression network and analyzed it with random walk restart using 6 seed genes coding for transcription factors regulating xylem differentiation in poplar. Of the top ranked 200 transcripts, 119 transcripts were significant differentially expressed supporting these transcripts as potential candidates regulating resin canal formation. Analysis of single nuclei sequencing of shoot tips that contain differentiating resin canals, identified 10 clusters. One cluster was highly enriched in transcripts coding for 9 of the enzymes in the MEP pathway 3 prenyl synthetases, and 3 monoterpene synthases strongly suggesting that this cluster represents resin canal epithelial cells. We are mining the additional transcripts to create a trajectory analysis. In summary, we have identified > 10 novel genes that are strongly supported candidates for further analysis in breeding lines and for genetic engineering over- and under- expressing lines to increase wood terpene content to improve resistance to insect and fungal pathogens while simultaneously increasing terpene supplies for renewable chemicals and biofuels.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Technology Integration (2022 Annual Progress Report)

VTO's Technology Integration Program supports a broad technology portfolio that includes alternative fuels, energy efficient mobility systems and technologies, and other efficient advanced technologies that can reduce transportation energy costs for businesses and consumers. The program provides objective, unbiased data and real-world lessons learned to inform future research needs and support local decision making. It also includes projects to disseminate data, information, and insight, as well as online tools and technology assistance to cities and regions working to implement alternative fuels and energy efficient mobility technologies and systems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Ecosystem service benefits to water users from perennial biomass production

We report although many agree that a transition to renewable energy sources is needed to avoid the climate consequences of continued reliance on fossil sources, price is a barrier. For renewable energy sources, including bioenergy, penetrating energy markets depends on lowering prices to compete with the price of fossil sources, but the tools used in decision making, such as supply curves, exclude non-market benefits from ecosystem services. Here, we extend the economic concept of an economic supply curve to account for ecosystem services co-produced with perennial biomass. We developed three new types of supply curves to visualize the increased supply of biomass (‘sustainable supply’) with sufficient water-quality benefits to offset biomass production costs. Using these tools, we show that the value of water-quality improvements could significantly reduce the break-even price of perennial feedstocks if it were available to farmers. In the most optimistic case, nearly half of potential biomass supply in a large tributary of the Mississippi river basin carried water purification value exceeding the cost of biomass production. Furthermore, adding the value to swimmers and waders offset production cost for over 90% of potential supply. Simulated benefits were context specific. For example, total value for water drinkers peaked at an intermediate level of fertilizer application. Geographically, benefits were highest in the eastern portion of the river basin. This research shows where the sustainable supply is needed and can generate value; the next step is to match this supply with credit buyers. Efforts to internalize the values of ecosystem services into biomass prices could help to meet Biden administration targets to meet 100% of sustainable aviation fuels.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Designing efficient genetic code expansion in Bacillus subtilis to gain biological insights

Abstract Bacillus subtilis is a model gram-positive bacterium, commonly used to explore questions across bacterial cell biology and for industrial uses. To enable greater understanding and control of proteins in B. subtilis , here we report broad and efficient genetic code expansion in B. subtilis by incorporating 20 distinct non-standard amino acids within proteins using 3 different families of genetic code expansion systems and two choices of codons. We use these systems to achieve click-labelling, photo-crosslinking, and translational titration. These tools allow us to demonstrate differences between E. coli and B. subtilis stop codon suppression, validate a predicted protein-protein binding interface, and begin to interrogate properties underlying bacterial cytokinesis by precisely modulating cell division dynamics in vivo. We expect that the establishment of this simple and easily accessible chemical biology system in B. subtilis will help uncover an abundance of biological insights and aid genetic code expansion in other organisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Photo-Brook rearrangement of acyl silanes as a strategy for photoaffinity probe design

Photoaffinity labeling (PAL) is a powerful tool for the identification of non-covalent small molecule–protein interactions that are critical to drug discovery and medicinal chemistry, but this approach is limited to only a small subset of robust photocrosslinkers. The identification of new photoreactive motifs capable of covalent target capture is therefore highly desirable. Herein, we report the design, synthesis, and evaluation of a new class of PAL warheads based on the UV-triggered 1,2-photo-Brook rearrangement of acyl silanes, which hitherto have not been explored for PAL workflows. Irradiation of a series of probes in cell lysate revealed an iPr-substituted acyl silane with superior photolabeling and minimal thermal background labeling compared to other substituted acyl silanes. Further, small molecule (+)-JQ1- and rapamycin-derived iPr acyl silanes were shown to selectively label recombinant BRD4-BD1 and FKBP12, respectively, with minimal background. Together, these data highlight the untapped potential of acyl silanes as a novel, tunable scaffold for photoaffinity labeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Implementation of a laser–neutron pump–probe capability for inelastic neutron scattering

Knowledge about nonequilibrium dynamics in spin systems is of great importance to both fundamental science and technological applications. Inelastic neutron scattering (INS) is an indispensable tool to study spin excitations in complex magnetic materials. However, conventional INS spectrometers currently only perform steady-state measurements and probe averaged properties over many collision events between spin excitations in thermodynamic equilibrium, while the exact picture of re-equilibration of these excitations remains unknown. In this paper, we report on the design and implementation of a time-resolved laser–neutron pump–probe capability at hybrid spectrometer (beamline 14-B) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. This capability allows us to excite out-of-equilibrium magnons with a nanosecond pulsed laser source and probe the resulting dynamics using INS. Here, we discussed technical aspects to implement such a capability in a neutron beamline, including choices of suitable neutron instrumentation and material systems, laser excitation scheme, experimental configurations, and relevant firmware and software development to allow for time-synchronized pump–probe measurements. We demonstrated that the laser-induced nonequilibrium structure factor is able to be resolved by INS in a quantum magnet. In conclusion, the method developed in this work will provide SNS with advanced capabilities for performing out-of-equilibrium measurements, opening up an entirely new research direction to study out-of-equilibrium phenomena using neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Facet-selective etching trajectories of individual semiconductor nanocrystals

The size and shape of semiconductor nanocrystals govern their optical and electronic properties. Liquid cell transmission electron microscopy (LCTEM) is an emerging tool that can directly visualize nanoscale chemical transformations and therefore inform the precise synthesis of nanostructures with desired functions. However, it remains difficult to controllably investigate the reactions of semiconductor nanocrystals with LCTEM, because of the highly reactive environment formed by radiolysis of liquid. Here, we harness the radiolysis processes and report the single-particle etching trajectories of prototypical semiconductor nanomaterials with well-defined crystalline facets. Lead selenide nanocubes represent an isotropic structure that retains the cubic shape during etching via a layer-by-layer mechanism. The anisotropic arrow-shaped cadmium selenide nanorods have polar facets terminated by either cadmium or selenium atoms, and the transformation trajectory is driven by etching the selenium-terminated facets. LCTEM trajectories reveal how nanoscale shape transformations of semiconductors are governed by the reactivity of specific facets in liquid environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Single‐photon emitters in PECVD‐grown silicon nitride films: from material growth to photophysical properties

Abstract Silicon nitride (SiN) is a key material for quantum photonics due to its wide transparency window, high refractive index, low optical losses, and semiconductor foundry compatibility. We study the formation of single‐photon emitters in SiN films grown by plasma‐enhanced chemical vapor deposition (PECVD), exploring their photophysical properties and dependence on growth conditions. Emitters were observed across the entire range of nitrogen‐to‐silicon precursor ratios, from silicon‐rich to nitrogen‐rich conditions, enabled by the low background fluorescence. We demonstrate single‐photon emitters in SiN films with a higher refractive index (1.8–1.9) compared to our previous reports (∼1.7). Notably, nitrogen‐rich, thinner films yield particularly bright emitters with shorter emission lifetimes, likely due to more efficient annealing. Silicon‐rich SiN films exhibit red‐shifted emission, suggesting that composition may provide a mechanism for wavelength tuning. These findings establish the feasibility of emitters formation in foundry standard PECVD tools, advancing the scalability and lab‐to‐fab transition of SiN‐based quantum photonic technologies.

Materials Science↗

DOE OSTI2020

FY20 SAM Code Developments and Validations for Transient Safety Analysis of Advanced non-LWRs

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. This report summarizes major progress in SAM code development, capability enhancements, demonstration, and validation to support transient safety analysis of advanced non-LWRs. Rapid developments continued in fiscal year 2020 (FY20) to support various needs of the advanced reactor community, especially the NRC and industry on the licensing safety analysis of advanced reactor designs. Significant code changes were made to provide various capability enhancements, bug fixes, and user friendliness improvements. Major code updates are summarized in Section 1, while four important enhancements are detailed in Sections 2-5, including a multi-dimension flow model; reactivity feedback and decay heat models; control and trip system modeling, and additional fluid and solid thermophysical property models. Code validation activities in FY20 include using test data from the Fast Flux Test Facility (FFTF), the High Temperature Test Facility (HTTF), and several separate effects test facilities for pebble-bed modeling.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

SAM Code Enhancement, Validation, and Reference Model Development for Fluoride-salt-cooled High-temperature Reactors

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

SAM Developments for MSR Modeling (FY21)

An advanced system analysis tool, SAM, is under development for advanced non-LWR reactor safety analysis, including molten salt reactors (MSR). To support the development and utilization of the SAM code for MSR safety analysis and licensing, continuous efforts have been devoted to enhancing code capabilities and updating reference models for the MSRs. This report documents the FY21 progress in SAM code development, capability enhancements, and reference model development to support transient safety analysis of MSRs, including code enhancements in reactor kinetics and reactivity feedback modeling for liquid fuel reactors, updates of the Molten Salt Reactor Experiment (MSRE) primary system model, developments and updates of the molten salt fast reactor (MSFR) model based on EVOL design, and implementation of a drift flux model for modeling gas transport in MSR systems.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Visualization Tool for Comparing Low-Carbon Energy Options

This project developed a web based visualization tool for comparing current and future nuclear fuel cycle options to low-carbon and conventional energy technologies in the United States. While nuclear power is well established as the gold-standard for baseload power production and also as the technology with the lowest overall carbon intensity of any commercial form of electricity generation. This project develop a web-based tool for electricity producers and consumers to compare renewable and conventional energy technologies to the conventional and advanced nuclear fuel cycle options. The work leveraged data on land use, carbon intensity, unit cost and pricing data for renewables from the open literature. Input data from the Advanced Fuel Cycle Cost Basis report will be used for current and advanced nuclear power systems. We coupled these data to energy flow and lifecycle models for user-selected energy generation and storage types. We will display economic comparisons from the perspectives of generators and consumers, as well as carbon production, land use, and reliability comparisons.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Massively Parallel Bayesian Model Calibration and Uncertainty Quantification with Applications to Nuclear Fuels and Materials

The U.S. Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. Fuel behavior in a nuclear reactor is governed by a complex network of mechanisms interacting with various other physics aspects in the reactor system. Any model developed to represent the fuel behavior will likely be idealized resulting in uncertainties in their predictions compared to the observed data. As such, this report was motivated by the need to identify the sources of uncertainties and quantify and propagate them through the fuel model outputs. Such quantification of uncertainties will establish a level of model trustworthiness, identify approaches to improve the model trustworthiness, and even guide optimal experiment design for maximal information gain. To accomplish the uncertainty quantification for computational models, this report has relied on the Bayesian framework which provides probabilistic treatment of models their inputs and outputs. The current state-of-the-art on performing Bayesian Uncertainty Quantification (UQ) for nuclear engineering models using High Performance Computing (HPC) resources have been reviewed. Implementation of capabilities for massively parallel Bayesian UQ in Multiphysics Object-Oriented Simulation Environment (MOOSE) is discussed. Several verification cases are discussed to verify the accuracy of the quantified uncertainties using the developed computational capabilities in MOOSE. Then, the problem of quantifying the uncertainties in TRI-Structural isOtropic (TRISO) fuel silver release is addressed. For the first time, the uncertainties arising from the TRISO Fission Gas Release (FGR) model due to model inadequacy and experimental noise are quantified. Also, the Bayesian capabilities are applied to the calibration of the MATPRO creep model, a widely used model in several fuel assessment cases. The impact of the prediction uncertainties in the MATPRO model on the fuel cladding behavior as part of the TRIBULATION assessment case (which is an integral effects case) is investigated. This report concludes with a discussion on the future work for the UQ for computational models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Soil metagenomics umbrella narrative

Implementing accessible, authentic research experiences in introductory courses is challenging, particularly at institutions serving diverse student populations. To address this gap, we developed and deployed a Course-based Undergraduate Research Experience (CURE) focused on plant-microbe interactions in General Biology II at Northeastern Illinois University (NEIU), a minority-serving institution with a diverse student body. Students grew sugar beets (Beta vulgaris), extracted DNA from the rhizoplane, and used the Department of Energy Systems Biology Knowledgebase (KBase) for bioinformatic analysis to compare microbial relative abundance in fertilized versus unfertilized soil. Over five semesters, the CURE engaged 103 students and leveraged the intuitive KBase platform to make complex sequencing data accessible. Pre/post-course survey data revealed significant increases in student self-assessed research skills, including the ability to explain results and determine the types of data to collect. Furthermore, students reported significant gains in confidence related to experimental design and hypothesis development, alongside a strong increase in familiarity with KBase. Informal faculty feedback indicated high student engagement and appreciation for the real-world connections (e.g. food systems, agriculture, and health). This scalable, low-cost model effectively integrates data science tools into the foundational curriculum, demonstrating a potent strategy for boosting research skills and broadening participation in authentic scientific inquiry among diverse undergraduate students.

59 BASIC BIOLOGICAL SCIENCES↗