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DOE OSTI2018

Benchmark Analysis of the HTR-10 with the MAMMOTH Reactor Physics Application

This report documents a set of benchmarks used to validate the Serpent and MAMMOTH neutron transport models of the HTR-10 reactor developed at Idaho National Laboratory. The high-fidelity Serpent Monte Carlo models of the HTR-10 critical and full core configurations include both random, discrete distributions of TRISO particles in the pebbles and random, discrete pebble distributions in the pebble bed core. The Serpent results agree very well with the critical and control rod worth measurements provided in the International Re- actor Physics Experiment Evaluation Project (IRPhEP) report if the ENDF/B-VII.r1 data- set is used. These Serpent models are subsequently used to prepare cross sections and flux tallies in a 10 coarse energy group structure for the MAMMOTH Reactor Physics MOOSE- based application. We find that MAMMOTH can reproduce the Monte Carlo solution for the HTR-10 reactor by using the PJFNK-SPH equivalence method. In all cases studied, the MAMMOTH results are within 120 pcm of the Monte Carlo reference calculation and the maximum errors in neutron absorption and generation rates are within 0.536% and 0.215% from the reference calculation, respectively. A set of benchmark exercises from the International Atomic Energy Agency (IAEA) HTR-10 benchmark in IAEA-TECDOC-1382 were conducted including parts B1 (critical), B2 (temperature coefficient) and B3 (control rod worth). The results we obtain for the critical core are in excellent agreement with the expected value and we confirm that with ENDF/B-VII.r1 data we match the critical eigen- value keff=1 to within 100 pcm. Our temperature coefficient calculation is consistent with the VSOP results generated by the German participants. The Chinese and South African VSOP models produce lower temperature coefficients, a fact that was noted in the original IAEA benchmark, but for which no explanation was provided. Both a full and single control rod worth calculations with Serpent and MAMMOTH agree well with the results from the IAEA benchmark. Finally, and most importantly, this work demonstrates that MAM- MOTH can recover the Monte Carlo high-fidelity solutions to an excellent accuracy using the PJFNK-SPH method. This sets the stage for the ultimate goal of using MAMMOTH in transient, multi-physics scenarios where correction of the cross sections is obtained for steady-state conditions and then used in the transient scenario for which no Monte-Carlo solution is available.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Comparative Evaluation of Spectral Methods for Robust Reactor Noise Estimation

Reactor noise analysis provides a noninvasive means to determine neutron kinetic parameters from stochastic fluctuations in detector signals. However, standard cross-power spectral density (CPSD) analyses can be sensitive to numerical processing choices, which may introduce processing-dependent systematic shifts in estimates of the prompt neutron decay constant (α) and limit reproducibility. This study uses a hybrid multitaper–Welch spectral estimator to analyze subcritical noise measurements from a fast-spectrum critical assembly. The decay constant α was extracted using three frequency-domain methods: the CPSD, the magnitude-squared coherence (MSC), and the generalized magnitude-squared coherence (GMSC). These coherence-based estimators normalize detector auto-spectral structure and are expected to reduce the sensitivity of fitted α values to processing parameters. A Sobol global sensitivity analysis identified which numerical inputs most strongly influence the fitted values of α. All estimators produced a linear dependence of α on inverse count rate, with delayed-critical extrapolations near 1.7 × 10 4 s −1 , in agreement within 8% of MCNP6.3 KOPTS benchmark calculations. Sensitivity results show that while the CPSD depends on both time-bin width and taper selection, the MSC and GMSC are dominated by time-bin width alone, indicating reduced parameter coupling and greater robustness to processing variability. These findings demonstrate the feasibility and practical value of coherence-based spectral estimators for extracting α from reactor noise and support their broader application to multi-detector and irregular datasets in subcritical system characterization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Towards philosophical reasoning with agentic LLMs: Socratic method for scientific assistance

As large language models (LLMs) become central tools in science, improving their reasoning capabilities is critical for meaningful and trustworthy applications. We introduce a Socratic agent for scientific reasoning, implemented through a structured system prompt that guides LLMs via classical principles of inquiry. Unlike typical prompt engineering or retrieval-based methods, our approach leverages definition, analogy, hypothesis elimination, and other Socratic techniques to generate more coherent, critical, and domain-aware responses. We evaluate the agent across diverse scientific domains and benchmark it on the abstraction and reasoning corpus challenge dataset, achieving 97.15% under a fixed prompting protocol and without fine-tuning or external tools. Expert evaluation shows improved reasoning depth, clarity, and adaptability over conventional LLM outputs, suggesting that structured prompting rooted in philosophical reasoning can improve the scientific utility of language models.

LLM reasoning↗

DOE OSTI2023

PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes

Interpreting changes in patient genomes, understanding how viruses evolve and engineering novel protein function all depend on accurately predicting the functional outcomes that arise from amino acid substitutions. To that end, the development of first-generation prediction algorithms was guided by historic experimental datasets. However, these datasets were heavily biased toward substitutions at positions that have not changed much throughout evolution (i.e. conserved). Although newer datasets include substitutions at positions that span a range of evolutionary conservation scores, these data are largely derived from assays that agglomerate multiple aspects of function. To facilitate predictions from the foundational chemical properties of proteins, large substitution databases with biochemical characterizations of function are needed. We report here a database derived from mutational, biochemical, bioinformatic, structural, pathological and computational studies of a highly studied protein family—pyruvate kinase (PYK). A centerpiece of this database is the biochemical characterization—including quantitative evaluation of allosteric regulation—of the changes that accompany substitutions at positions that sample the full conservation range observed in the PYK family. We have used these data to facilitate critical advances in the foundational studies of allosteric regulation and protein evolution and as rigorous benchmarks for testing protein predictions. We trust that the collected dataset will be useful for the broader scientific community in the further development of prediction algorithms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Hierarchical Division and Clustering of Group Structures

When using multigroup neutron transport models, it is important to choose a suitable group structure due to the impact on runtime and accuracy. Group structures at LANL have been largely pared down to a handful of commonly used group structures, such as the LANL-30 and LANL-70 group structures. By identifying the key boundaries for a given problem, more insight can be gained into why the commonly used group structures are accurate and when they are inaccurate. This work focuses on using hierarchical division and agglomeration methods to identify the most critical boundaries in these group structures, using the ICSBEP HEU-MET-FAST-001-001 benchmark as a case study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1972

Experimental physics characteristics of a heavy-metal-reflected fast-spectrum critical assembly

A zero-power critical assembly was designed, constructed, and operated for the purpose of conducting a series of benchmark experiments dealing with the physics characteristics of a UN-fueled, Li-cooled, Mo-reflected, drum-controlled compact fast reactor for use with a space-power electric conversion system. The range of the previous experimental investigations has been expanded to include the reactivity effects of:(1) surrounding the reactor with 15.24 cm (6 in.) of polyethylene, (2) reducing the heights of a portion of the upper and lower axial reflectors by factors of 2 and 4, (3) adding 45 kg of W to the core uniformly in two steps, (4) adding 9.54 kg of Ta to the core uniformly, and (5) inserting 2.3 kg of polyethylene into the core proper and determining the effect of a Ta addition on the polyethylene worth.

Heneveld, W. H.↗

NASA NTRS1991

A globally well-posed finite element algorithm for aerodynamics applications

A finite element CFD algorithm is developed for Euler and Navier-Stokes aerodynamic applications. For the linear basis, the resultant approximation is at least second-order-accurate in time and space for synergistic use of three procedures: (1) a Taylor weak statement, which provides for derivation of companion conservation law systems with embedded dispersion-error control mechanisms; (2) a stiffly stable second-order-accurate implicit Rosenbrock-Runge-Kutta temporal algorithm; and (3) a matrix tensor product factorization that permits efficient numerical linear algebra handling of the terminal large-matrix statement. Thorough analyses are presented regarding well-posed boundary conditions for inviscid and viscous flow specifications. Numerical solutions are generated and compared for critical evaluation of quasi-one- and two-dimensional Euler and Navier-Stokes benchmark test problems.

Iannelli, G. S.↗

DOE OSTI2023

Neutron Noise Analysis of the Neptunium Subcritical Observation (NESO) Experiment

The Neptunium Subcritical Observation (NeSO) experiment was a subcritical integral benchmark experiment. This experiment was designed in 2017-2018 and was performed at the National Criticality Experiments Research Center (NCERC) in 2019. Eight different subcritical configurations were measured with varying Nickel reflector thickness. For all configurations, a 3 He detection system was used to record neutron events. The focus of this work is to share neutron noise results of the measured data.

3-Helium↗

DOE OSTI2016

Surrogate Post-Detonation Urban Debris (SPUD): Standard Reference Materials 4600 and 4601

If a terrorist nuclear explosion were to occur in the United States, high-quality (accurate and precise) legally defensible nuclear forensics measurements will be required to assure the certainty and confidence needed, for conclusions drawn from these data will be coupled with law enforcement and intelligence information for the purposes of attribution and retribution. Standard Reference Materials (SRMs)/Certified Reference Materials (CRMs) establish the traceability, accuracy, and precision of nuclear forensic measurements and provide the ability to benchmark measurement methods essential to meeting the requirements of legal scrutiny. Currently there is a critical shortage of key SRMs/CRMs required for accurate and precise measurements that are fundamental to nuclear measurements supporting pre- and post-detonation nuclear forensics. Supplies either do not exist, are not good enough, are in short supply, and/or are very expensive. The radionuclide measurement techniques and data quality objectives for pre- and post-detonation nuclear forensics are quite different than the applications for which the current suite of available SRMs/CRMs was developed. Specifically, 1) modern mass spectrometry methods have largely replaced traditional activity-based measurement methods for quantifying small quantities of long-lived radionuclides and most trace radionuclide SRMs/CRMs are certified for activity and are thus not adequate for current applications, 2) modern instrumental methods are capable of higher precision than historic measurement techniques, and in some cases exceed the precision of the available SRMs/CRMs, and 3) the quality assurance requirements for pre- and post-detonation nuclear forensics are such that the existing cadre of SRMs/CRMs does not adequately support the needs for method validation. There are numerous governmental stakeholders both within the US (DOE, DoD) and internationally (IAEA, JRC-ITU) whose missions are either directly involved with nuclear forensics measurements or rely on the forensic data obtained to make the exacting policy decisions (DOJ (FBI), DHS, CIA, DIA, DoD) associated with disrupting the production of illicit nuclear materials, interdicted nuclear materials or a nuclear/radiological detonation event. Starting in 2008 the DHS NTNFC, in collaboration with NBL and NIST, took on the production of suitable SRMs/CRMs for the pre-detonation nuclear forensics community. Two CRMs have been released since the start of this effort and two more are slated for completion in 2016. More recently, NIST, as a part of its mission as the US National Metrology Institute (NMI) to deliver standards (providing traceability) and foster homeland security, has launched the first certification campaign of a measurement traceable post nuclear detonation SRM. NIST, in cooperation with partner labs (AFIT (DoD), FBI (DOJ), and NPL) and with support from the FBI, has developed two Surrogate Post-Detonation Urban Debris (SPUD) Standard Reference Materials (SRMs) - SRM 4600 and 4601. These SRMs have been developed to simulate the expected debris mixture from the detonation of an Improvised Nuclear Device (IND) in an urban environment, which is capable of producing fresh fission as well as activation products. The elemental composition of the vitrified debris materials is a composite of minerals and metals characteristic of the concrete and steel, the building materials that would be exposed to a nuclear detonation and whose resulting activation products would be found in rubble samples collected for forensics evidence and attribution. Additionally, because post-detonation samples would also contain short-lived fission products, the debris materials have been doped with Uranium (U). To create the nuclear fission products, samples of the SPUD materials can be placed in a well-characterized nuclear reactor and exposed to a set neutron flux and energy, causing the encased U atoms to split and yield short-lived fission products. Because a known amount of U is added to the SPUD materials it is feasible to determine the concentration of the resulting fission products. The subsequent irradiated SPUD glass would be chemically similar to samples that would be generated in an actual detonation, and thus can serve as a standardized reference material for nuclear forensic post detonation measurements. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2023

Neutron Noise Analysis of the Neptunium Subcritical Observation (NESO) Experiment

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo

The phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method is a stochastic imaginary-time projection technique for computing ground-state properties of strongly correlated quantum systems, with accuracy that depends critically on the choice of trial wavefunction. Here, we investigate ph-AFQMC with trial states prepared using parameterized quantum circuits. In this work, we present a comprehensive benchmarking study of quantum trial wavefunctions spanning unitary coupled-cluster, Hamiltonian-informed, Jastrow-inspired, and adaptively constructed ansatze. The benchmarking evaluates accuracy, expressibility, and scalability of these ansatze within the QC-AFQMC framework. We test these ansatze on linear hydrogen chains under bond stretching and find that several ansatz families produce chemically accurate ph-AFQMC energies across the dissociation curve. We have performed simulations using the CUDA-Q quantum development platform on the GPU partition of the Perlmutter supercomputer. When comparing ansatze at similar numbers of variational parameters, we find that different ansatz families yield comparable ph-AFQMC results despite exhibiting substantially different variational energies, optimization costs, and circuit depths. Our results indicate that the variational energy of an ansatz is not always a reliable indicator of its quality for ph-AFQMC and reveal instances of over-parameterization. In the strongly correlated regime, trial wavefunctions obtained from adaptive ansatze, exemplified here by ADAPT-VQE with the UCCSD operator pool, can outperform their fixed-ansatz counterparts (UCCSD) in terms of projected energies while using substantially more compact circuits, providing a flexible route to optimize quantum resources within the ph-AFQMC framework.

Rofougaran, Rod [LBNL, Berkeley; Columbia U.; PNL,↗

DOE OSTI2025

IER 516 - Zirconium Test Assembly (ZTA) Preliminary Experimental Design [Slides]

Zirconium present in large quantities in criticality safety applications such as fuel manufacturing and processing facilities, and in commercial thermal nuclear reactors. ICSBEP lacks benchmarks optimized for zirconium sensitivity to validate zirconium evaluations. Evaluators lack isotopic differential nuclear data in regions of high importance to fission systems.

K-PSO 2.0↗

DOE OSTI2024

Towards Diverse and Representative Global Pretraining Datasets for Remote Sensing Foundation Models

The design of a pretraining dataset is emerging as a critical component for the generality of foundation models. In the remote sensing realm, large volumes of imagery and benchmark datasets exist that can be leveraged to pretrain foundation models, however using this imagery in absence of a well-crafted sampling strategy is inefficient and has the potential to create biased and less generalizable models. Here, we provide a discussion and vision for the curation and assessment of pretraining datasets for remote sensing geospatial foundation models. We highlight the importance of geographic, temporal, and image acquisition diversity and review possible strategies to enable such diversity at global scale. In addition to these characteristics, support for various spatial-temporal pretext tasks within the dataset is also critical. Ultimately, our primary objective is to place emphasis on and draw attention to the data curation stage of the foundation model development pipeline. By doing so, we think it is possible to reduce biases of geospatial foundation models, as well as enable broader generalization to downstream remote sensing tasks and applications.

Arndt, Jacob↗

DOE OSTI2024

IER 480: TEX-Pu Benchmark (PU-MET-THERM-004) to Test Polyethylene and Lucite Thermal Scattering Laws [Slides]

This presentation finds that PMT-004 has four new benchmark cases highly sensitive to PE TSL (2 cases) and PMMA TSL (2 Cases). PE cases were well predicted using MCNP6.2 and ENDF/B-VIII.0. PMMA cases overpredicted by approximately 0.6-0.7% in k eff at 20°C. Accepted into 2023 version of the ICSBEP Handbook. Temperature had a large impact on reactivity of the critical configuration. Implications for validation work for thermal cases- need to adjust TSL data to correct temperature as it can have hundreds of pcm effects for a few °C. Future thermal experiments should try and measure reactivity at multiple temperatures to aid in data testing and benchmark adjustment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2003

Adaptive Critic Neural Network-Based Terminal Area Energy Management and Approach and Landing Guidance

Reusable Launch Vehicles (RLVs) have different mission requirements than the Space Shuttle, which is used for benchmark guidance design. Therefore, alternative Terminal Area Energy Management (TAEM) and Approach and Landing (A/L) Guidance schemes can be examined in the interest of cost reduction. A neural network based solution for a finite horizon trajectory optimization problem is presented in this paper. In this approach the optimal trajectory of the vehicle is produced by adaptive critic based neural networks, which were trained off-line to maintain a gradual glideslope.

Grantham, Katie↗

DOE OSTI2021

A New Era of Nuclear Criticality Experiments: The First 10 Years of Radiation Test Object Operations at NCERC

The work presented in this paper focuses on the first 10 years (2011–2020) of radiation test object (RTO) operations at the National Criticality Experiments Research Center. RTOs are subcritical configurations of special nuclear material that are built by hand. These configurations are utilized for benchmark experiments, detector testing/characterization, and training. An overview of the types of measurements used in RTO operations is given as well as a history of RTO operations at Los Alamos National Laboratory from 1944–2011.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Nuclear Criticality Experiments Research Center Futures: A Report of a Workshop held September 6-9, 2022, Los Alamos, NM, November, 2022

Experiments and training with critical assemblies and fissionable material (at or near the critical state) that explore reactivity phenomena are central to a number of national security challenges. From fission energy to nuclear weapons to a broad suite of scientific challenges, it is clear that additional capacity and capability are needed. The National Criticality Experiments Research Center (NCERC) marked 10 years of operations in 2021. This anniversary was an opportune time to celebrate our successes and progress, and to evaluate the remaining and emergent challenges. Against this backdrop, a workshop of approximately 140 national and international leaders in nuclear research was convened in Los Alamos, New Mexico to explore “NCERC Futures.” Therefore, the present workshop focused specifically on needed capabilities and tools to meet the research challenges in eight topical mission areas served by NCERC. As each Topical Group summarized their discussions in the out brief, it was recognized that key challenges could be met through enabling infrastructure investments and new critical assemblies. Enabling infrastructure includes staffing, additional space/buildings, developing an agile bounding safety basis, the ability to keep pace with technological advances in detectors and data acquisition systems (allowing use of those with Bluetooth™ and similar technologies), an expanded set of materials options (especially plutonium), a “Plug and Play” design and implementation mindset, and a facility that enabled free-field measurements. The new critical assemblies that were identified as having the most impact were a bare plutonium (Pu) Critical Assembly, a Horizontal Split Table (HST), a Super Comet, and a Uranium Solution Burst Assembly. NECRC is a unique, one-of-a-kind facility in the United States. If all the improvements were to be made, NCERC would enable the United States and its partners to address many important research questions related to criticality. These include but are not limited to: (1) Covering the entire neutron energy spectrum for both highly enriched uranium (HEU) and Pu in configurations for virtually all conceivable applications; (2) Performing multi-physics solution experiments and irradiations with a Uranium Solution Burst Assembly, which more closely resembles actual criticality accidents; (3) Conducting free-field experiments to make basic fission physics measurements and much cleaner benchmarks with various experimental observables; and (4) Providing more training classes and more experiments annually at greater cost efficiency enabled by additional buildings and machines and an agile, bounding, risk-balanced Safety Basis. In the end, workshop attendees enthusiastically concluded that NCERC Futures are bright and the workshop helped to identify a roadmap of capability gaps that need to be addressed. This report documents the results of those efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

CERBERUS: A ZEUS Configuration With HEU and Copper Reflected by Copper

The Critical Experiment Reflected By copper to bEtteR Understand Scattering (CERBERUS) experiment is a a series of measurements performed at the National Criticality Experiments Research Center (NCERC) on the Comet critical assembly machine with a thick copper (Cu) reflector around alternating layers of Cu plates and highly enriched uranium (HEU) pancake plates. The measurements were performed by personnel from Los Alamos National Laboratory (LANL): T. Cutler, K. Amundson, N. Thompson, T. Grove, K. Stolte, and Z. Lemke, along with the multiple people who supported additional measurements and material handling. The purpose of this experiment was to investigate the impact of Cu scattering cross-sections in an integral experiment using the Comet critical assembly machine. Three configurations, which differed in the amount of Cu between each HEU layer, were evaluated as benchmarks. The three configurations are 3/16 inch, 5/16 inch, and 7/16 inch, which represent the amount of Cu above and below each HEU layer. Throughout the rest of the document the units associated with the configuration will be removed from the configuration name.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗