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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Preliminary Evaluation of Driver Fuel Plates and Reduced Sodium Temperature to Increase Fast Test Reactor Experimental Neutron Irradiation Capabilities

All sodium-cooled fast test reactors operated so far have used essentially the same fuel geometrical ar-rangement, namely cylindrical fuel pins assembled into a triangular array in hexagonal fuel assemblies. Fuel compositions and dimensions may vary but the overall geometrical pattern remains identical. Fur-thermore, most sodium-cooled reactors have operated, and still operate, with core-average inlet and outlet sodium temperatures of, respectively, 350-400°C and 500-550°C. The present preliminary study revisits the standard fuel assembly geometry as well as operating tempera-tures to evaluate potential impact on fast test reactor neutron irradiation capabilities. The reference fuel is U-20Pu-10Zr. Pin (reference) and plate geometries are considered together with two sets of core-average sodium inlet/outlet temperatures: 350/500°C (reference) and 200/400°C. More prototypic environments could be obtained inside ad-hoc irradiation testing vehicles that are independent from the reactor primary coolant. Everything else being the same, fuel temperature is significantly lower in plates than in pins. Therefore, plates could in principle accommodate higher plutonium content, thus, reducing the need for uranium enrichment or allowing the use of lower quality plutonium (U-xPu-10Zr thermal conductivity and solidus temperature decrease as x increases, hence, necessitating additional thermal margins). For the reference pin configuration, lowering the inlet/outlet sodium temperatures from the reference 350/500°C down to 200/400°C provides additional thermal margins that can be used to increase the peak fast flux from about 4.5 × 10 15 n/cm 2 -s to 6 ×10 15 n/cm 2 -s for the same core power of 300 MW. Assuming 300 Equivalent Fuel Power Days (EFPD) of operation per calendar year, a (steel) test article could accu-mulate up to 75 dpa/year. The use of fuel plates provides even more thermal margins which may allow the peak fast flux to reach values as high as 8 × 10 15 n/cm 2 -s for both sets of inlet/outlet temperatures. In this environment, a test article could accumulate up to 95 dpa/year assuming 300 EFPD/year, hence greatly accelerating irradiation testing. Allowing a fast test reactor to operate over a wide range of inlet/outlet temperatures could add significant flexibility to its neutron irradiation capabilities. Steel present in the driver fuel assemblies is not expected to accumulate more than 90 displacements per atom (dpa) over its lifetime. Hence, steel alloys that are not suited for very high dpa but can operate over a wide range of temperatures (from low to high) would be appropriate for this application. Finally, because pin and plate assemblies fit on the same grid plate, a fast test reactor could in principle start-up with standard fuel pin assemblies and, later on, move to a plate-type Mark-II fuel to further in-crease its neutron irradiation capabilities while potentially reducing the level of uranium enrichment needed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Temperature sensitivity of the equilibrium neutronics and accident analysis of the HTR-10

Pebble-Bed High-Temperature Gas-cooled Reactors (PB-HTGR) are moderated by the graphite in the fuel pebbles and the graphite reflector surrounding the pebble-bed. Because graphite is by far the most abundant material in PB-HTGRs and the primary moderator, accurate modeling of the graphite material, including density, impurities, and temperatures, is crucial for accurate computational modeling and simulation of these reactors. While main characteristics of the graphite components are often known, the local temperature is less well known and often averaged over all components. Here, this work studies the impact of considering accurate temperature profiles in the graphite material on the generation of a small PB-HTGR model at the state of equilibrium operation and on short-term accident progression. The fuel compositions for the PB-HTGR were determined using a jump-in equilibrium modeling method, the Axial Radial Zone Equilibrium Modeling (AR-ZEM) method. In contrast to previous work, the AR-ZEM method was used considering thermal-hydraulic feedback from the MELCOR code to determine temperatures of the fuel pebbles and the surrounding graphite reflector. The consideration of an axial and radial temperature profile in the core and reflector, as opposed to uniform material temperatures, had an impact of almost 1,300 pcm on the equilibrium core eigenvalue and caused significant differences in the discharged plutonium fuel inventory with up to 4.9% and 11.0% for Pu-239 and Pu-242, respectively. To assess the impact on short-term accident progression, two Anticipated Transient Without SCRAM (ATWS) events, a Pressurized Loss of Forced Coolant (PLOFC) and a Control Rod Withdrawal (CRW) with loss of flow, were simulated with MELCOR. The use of temperature profiles in the equilibrium core models did not reveal a significant impact on the temperature, power, or reactivity responses during the transients. In conclusion, a need for consideration of accurate temperature profiles, in particular for the graphite reflector, was found for the generation of equilibrium PB-HTGRs core models using jump-in methods, but detailed temperature profiles may not be necessary when performing conservative transient analysis.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Importance of 3-D S{sub N} depletion in non-proliferation using BSOLVE

We present a single Pressurized Water Reactor (PWR) 3-D fuel rod design for depletion analysis using BSOLVE, our newly developed Runge-Kutta-Fehlberg based depletion code. BSOLVE is coupled with the deterministic 3-D S{sub N} particle transport code, PENTRAN, applied here with a 4-neutron energy group comparison to Continuous Energy (C/E) SERPENT2 Monte Carlo results. Differences are expected, as PENTRAN+BSOLVE retains full (multi-group) energy information for reactions, nuclide specific fission contributions, and energy dependent fission yields, using the latest available ENDF-BVIII data, important to retain accurate burned fuel inventories; SERPENT2 collapses burnup reactions to a single energy value. For depletion times up to ∼ 700 days and typical PWR power densities, relative differences between multigroup 3-D S{sub N} with full energy data and Monte Carlo one group burnup for trans-uranium nuclide concentrations and fission products are up to ∼20%. System eigenvalues are consistent, but with differences early and late in the cycle attributed to multigroup vs. C/E Monte Carlo cross sections. This work highlights the importance of low variance transport driven burnup for non-proliferation concerns, since plutonium quality varies significantly along axial lengths, and is more challenging to converge using Monte Carlo; details of depletion steps with spatial/zone dependent plutonium quality are provided. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Infrastructure and DFLAW Support at Hanford - 20443

Manhattan Project era infrastructure systems are degrading at an accelerated pace across the Department of Energy's (DOE) Environmental Management complex. Revitalizing, rejuvenating and right-sizing these systems to ensure reliability for ongoing cleanup missions is a major focus at the 580-square- mile Hanford Site in southeast Washington State. The push to complete construction, commissioning, startup, and operation of facilities and systems in the Direct-Feed Low-Activity Waste (DFLAW) program at Hanford by 2023 requires considerable coordination among site contractors and a significant investment in infrastructure. The passage of time also poses a challenge. It has been about 75 years since facilities were first operated at the site, and approximately 40 years of plutonium production created a legacy of unidentified active and abandoned underground obstacles and waste sites that must be avoided when building and upgrading the infrastructure. Converting infrastructure systems originally built to support plutonium production from the 1940's to the 1980's and upgrading those systems to optimize technology is an ever-changing balance of funding profiles, available resources and execution strategies. The DOE Richland Operations Office (RL) has long recognized the need for increased investment in Hanford Site infrastructure to support the future processing of approximately 56 million gallons of waste currently stored in large underground tanks. When DFLAW is fully operational, safe and reliable infrastructure systems will be needed to ensure continuity of operations around the clock, 365 days a year. These include roadways, water, power, sewer, information technology systems and facilities. To ensure the readiness of Hanford's infrastructure to support treating tank waste in the next three years, 15 projects were identified with a combined value of $133.8 million. Through calendar year 2019, 7 infrastructure projects have been substantially completed and the remaining 8 projects, with a remaining value of $103.8 million, are scheduled to be completed by December 2023. RL and its site services/infrastructure contractor, Mission Support Alliance (MSA), regularly evaluate the needs of the DFLAW program and other Hanford Site missions to ensure the highest priority systems are addressed. In addition to a fast-approaching deadline for round-the-clock treatment operations, RL and MSA face another significant infrastructure challenge. As cleanup is being completed in a 220-square-mile area called the River Corridor, most of the cleanup operations going forward will occur in a 20-square-mile area in the center of the Hanford Site, known as the Central Plateau. Infrastructure systems are becoming more congested in an already overcrowded area. This paper/presentation will outline some of the challenges Hanford faces while executing infrastructure reliability projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

3D Source Reconstruction Using Coded Aperture Gamma-Ray Imaging

Recent measurements with coded-aperture imagers demonstrate material mass determination in a holdup setting to an accuracy within a few percent. This capability is of particular interest to the Surplus Plutonium Disposition (SPD) project, which aims to dilute and dispose of surplus plutonium oxide. Gamma-ray imagers can be used to determine holdup without interrupting normal operations. In this work, we examine techniques for 3D source localization and mass determination using gamma-ray imagers. Coded-aperture imagers provide excellent source localization within the 2D image plane; however, multiple imagers operating in tandem are necessary to identify source location in 3D space. A Maximum Likelihood Expectation-Maximization (MLEM) method for fitting detector mappings is a powerful tool for accomplishing this task. MLEM allows 3D source localization to be simultaneously constrained using multiple gamma-ray imagers by constructing the basis for the MLEM fit using detector mappings from different detector locations stitched together. Each of these basis points represents a singular response from a source in 3D space and is generated using Monte Carlo simulations of sources placed individually at different locations throughout the imager’s field of view. Additionally, implementing knowledge of the physical equipment in the simulations of the glovebox used for the SPD project incorporates attenuation effects that are needed to calculate material holdup.

Laminack, Alex↗
DOE OSTI2024

Pu-238 Production Progress at Idaho National Laboratory From December 2022 to December 2023

Idaho National Laboratory (INL) has an ongoing effort to produce Pu-238 for NASA deep space missions. Recent work at INL has consisted of irradiation of Pu 238 production targets in the Advanced Test Reactor (ATR), generating more than an estimated 400 grams of Pu-238 heat source material between March and October 2023. Additionally, INL began qualifying Pu-238 production targets with a higher loading of Np-237 to further increase the production of Pu-238 production in later years. INL has also updated the analysis as a result of operational changes at ATR. One instance was updating the analysis to enable a single Pu-238 production target to be run in ATR’s South Flux Trap (SFT), rather than the previous seven production targets, to make use of a spare target from a discontinued design. Higher lobe powers in ATR were also analyzed due to potential changes in planned lobe powers.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

IRDFF-II: A New Neutron Metrology Library

High quality nuclear data is the most fundamental underpinning for all neutron metrology applications. This paper describes the release of version II of the International Reactor Dosimetry and Fusion File (IRDFF-II) that contains a consistent set of nuclear data for fission and fusion neutron metrology applications up to 60 MeV neutron energy. The library is intended to support: a) applications in research reactors; b) safety and regulatory applications in the nuclear power generation in commercial fission reactors; and c) material damage studies in support of the research and development of advanced fusion concepts. The paper describes the contents of the library, documents the thorough verification process used in its preparation, and provides an extensive set of validation data gathered from a wide range of neutron benchmark fields. The new IRDFF-II library includes 119 metrology reactions, four cover material reactions to support self-shielding corrections, five metrology metrics used by the dosimetry community, and cumulative fission products yields for seven fission products in three different neutron energy regions. In support of characterizing the measurement of the residual nuclei from the dosimetry reactions and the fission product decay modes, the present document lists the recommended decay data, particle emission energies and probabilities for 68 activation products. It also includes neutron spectral characterization data for 29 neutron benchmark fields for the validation of the library contents. Additional six reference fields were assessed (four from plutonium critical assemblies, two measured fields for thermal-neutron induced fission on 233U and 239Pu targets) but not used for validation due to systematic discrepancies in C/E reaction rate values or lack of reaction-rate experimental data. Another ten analytical functions are included that can be useful for calculating average cross sections, average energy, thermal spectrum average cross sections and resonance integrals. The IRDFF-II library and comprehensive documentation is available online at www-nds.iaea.org/IRDFF/. Evaluated cross sections can be compared with experimental data and other evaluations at www-nds.iaea.org/exfor/endf.htm. The new library is expected to become the international reference in neutron metrology for multiple applications.

IAEA IRDFF↗
DOE OSTI2022

Nuclear data uncertainty quantification for the nuclide inventory of a Calvert Cliffs spent fuel sample

The impact of nuclear data cross section uncertainties and covariance matrices on the nuclide vector of spent nuclear fuel was investigated; This exercise was carried out for the Calvert Cliffs fuel assembly D047 benchmark available in the SFCOMPO database. Sample P irradiated in rod MKP109 for 4 cycles up to a burnup of approximately 44 GWd/MTU was selected for the analysis. Nuclear data uncertainties were taken from the most recent libraries released by evaluation projects JEFF, ENDF/B and JENDL, and were propagated using the SANDY code via a stochastic sampling approach. This paper provides a quantification of the uncertainty on the concentration of several actinides and fission products relevant for spent fuel management. Uncertainties generally below 5 % were predicted for the concentrations of most of the uranium, neptunium and plutonium isotopes relevant for SNF applications. Curium isotopes carry larger uncertainties that might exceed 10 %. The contribution of cross section uncertainties on the concentrations of fission products was found to be marginal with the exception of a few nuclides. These results can be significantly affected by the lack of evaluated covariance matrices for the capture cross section of several fission products. Burnup tracers such as {sup 148}Nd and {sup 137}Cs have negligible uncertainties because of the power normalisation imposed in every stochastic calculation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Criticality Experiments to Reduce Compensating Errors in Plutonium Nuclear Data

Compensating errors between nuclear data observables in a library can adversely impact application simulations. The primary goal of the EUCLID project (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) is to reduce compensating errors in nuclear data. A new criticality experiment, described in this work, was designed with the specific target nuclear data of 239 Pu fission, inelastic scattering, elastic scattering, capture, nu-bar, and prompt fission neutron spectrum (PFNS). This work will focus on the design and execution of the EUCLID experiment, performed on the Planet vertical lift critical assembly machine at the National Criticality Experiments Research Center (NCERC). The criticality experiment includes two different configurations with very different geometries: one is cube-like to minimize neutron leakage while the other is slab-like to maximize leakage. Having these two widely varying configurations allows the scattering sensitivities of 239 Pu to the neutron multiplication factor to be greatly changed while minimally impacting the other cross section sensitivities. Both configurations utilize the Pu ZPPR (Zero Power Physics Reactor) plates as fuel. The experiments were designed using a D-Optimality criteria, which is an optimization method minimizing the log-determinant of the adjusted nuclear data covariance for the target reactions. These experiments include not only inference of k eff , as done in all critical benchmark experiments, but several other responses as well, such as neutron multiplication measurements and reaction rate ratios. After analysis of the measured data is complete, adjustment of nuclear data will be performed to assess whether the new experimental data successfully reduced compensating errors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Typical Neutron Emission Spectra for Multi-Mission Radioisotope Thermoelectric Generator Fuel

The Dragonfly rotorcraft currently being designed by the Johns Hopkins Applied Physics Laboratory (APL) is a mission destined to explore, via autonomous flight, the Saturnian moon of Titan and currently scheduled to launch in 2027. This largest moon of Saturn contains a thick, dense atmosphere, that when coupled with the remote distance to the Sun, requires the use of a radioisotope power system (RPS). The multi-mission radioisotope thermoelectric generator (MMRTG) fueled at Idaho National Laboratory is currently the only flight-certified RPS still in production within the Department of Energy complex, thus, an MMRTG was chosen for the Dragonfly mission.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Misuse Detection for a Generalized SFR Test Reactor

Sodium-cooled Fast Reactors (SFRs) present unique challenges for international safeguards. SFRs possess neutron physics characteristics that if configured appropriately could produce more fissile material than consumed. An adversary state may choose to build an SFR, justified by a lack of domestic natural uranium and limited access or interest to procuring uranium from international markets. Once constructed, the state may choose to misuse the SFR for the purpose of diverting fissile plutonium from declared operation. This work shows that a demonstration SFR does not need to be configured as a plutonium breeder to create one Significant Quantity (SQ) of plutonium in a short amount of time (e.g., one to few years). However, such an extreme case of misuse would change the core reactivity in such a way as to be easily indicated by deviations of control rod position compared to declared operation. In this work a contrived SFR demonstration reactor was modeled for the purpose of exploring proliferation scenarios and how such misuse could be detected using the SFR's Reactor Data Acquisition System (RDAS). Typically, the International Atomic Energy Agency (IAEA) does not have access to the control rod position, power, thermal, pressure sensing and indicating systems of nuclear power plants. However, this work shows that such data streams can be compared against a parallel detailed simulation model (a Digital Twin) to detect possible misuse.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Measuring Nd(III) Solution Concentration in the Presence of Interfering Er(III) and Cu(II) Ions: A Partial Least Squares Analysis of Ultraviolet–Visible Spectra

Optical spectroscopy is a powerful characterization tool with applications ranging from fundamental studies to real-time process monitoring. However, it can be difficult to apply to complex samples that contain interfering analytes which are common in processing streams. Multivariate (chemometric) analysis has been examined for providing selectivity and accuracy to the analysis of optical spectra and expanding its potential applications. Here we will discuss chemometric modeling with an in-depth comparison to more simplistic analysis approaches and outline how chemometric modeling works while exploring the limits on modeling accuracy. Understanding the limitations of the chemometric model can provide better analytical assessment regarding the accuracy and precision of the analytical result. This will be explored in the context of UV–Vis absorbance of neodymium (Nd 3+ ) in the presence of interferents, erbium (Er 3+ ) and copper (Cu 2+ ) under conditions simulating the liquid–liquid extraction approach used to recycle plutonium (Pu) and uranium (U) in used nuclear fuel worldwide. Finally, the selected chemometric model, partial least squares regression, accurately quantifies Nd 3+ with a low percentage error in the presence of interfering analytes and even under conditions that the training set does not describe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

R “SHINY” GUI DEVELOPMENT FOR URANIUM ISOTOPIC ANALYSIS WITH MATRIX-ASSISTED IONIZATION MASS SPECTROMETRY

The international nuclear safeguards community continues to seek rapid, accurate, and precise characterization capabilities for the in-field measurement of uranium isotopic compositions in nuclear facilities. Mass spectrometry (MS) is considered the “gold standard” for analysis of relatively long-lived actinides such as uranium (U) and plutonium; however, conventional MS analysis often requires time consuming sample preparation and complex analytical methodologies that are difficult to perform in-field or in-facility. Matrix assisted ionization (MAI) is a novel ambient ionization MS technique (i.e., MAI-MS) that potentially addresses these challenges due to the relative simplicity of the ionization phenomenon and ruggedness of ambient MS instrumentation. Savannah River National Laboratory (SRNL, USA) has demonstrated this technique for nanogram-level 235U/238U isotope ratio measurements within seconds, with percent-level analytical uncertainties capable of discriminating depleted, natural, and low-enriched uranium. Current experimental work on developing MAI methods for uranium isotopic analysis has been enabled by parallel development of a comprehensive MAI-MS data analysis suite at SRNL. Development of this bespoke data analysis software was necessary because commercially available ambient MS software is poorly suited for uranium isotope ratio measurement. The effort leverages the power of R, a popular open-source programming language, and Shiny, an R package providing tools for graphical user interface (GUI) and web interface coding. This software allows researchers without any programming experience to harness and utilize R’s considerable data analysis/visualization power.

LaBone, Elizabeth D.↗
DOE OSTI2023

The Case for and Against a Gadolinium Bias in SCALE: Round 2

The “Opening Arguments” for and against a gadolinium bias in SCALE were presented at the American Nuclear Society Annual Meeting in Philadelphia, Pennsylvania, in June, 2018. Some critical experiments included in the Oak Ridge National Laboratory Verified, Archived Library of Inputs and Data (VALID) indicate a significant bias as a function of gadolinium concentration. Other experiments indicate that no significant bias exists. The work presented here develops a larger suite of gadolinium-bearing benchmark models to further examine code, data, and benchmark performance. The new benchmark models have been reviewed for accuracy, but documentation and review for addition to the VALID library have not been completed. The problematic benchmarks included in VALID are HEU-SOL-THERM-014 and -016. These are two evaluations from a series of experiments from the Institute for Physics and Power Engineering (IPPE), Russia, documented in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook. The entire set of evaluations also includes HEU-SOL-THERM-015, -017, -018, -019, and -025. Each evaluation contains a different uranium concentration, and different configurations within each evaluation include different gadolinium concentrations. These 7 evaluations contain a total of 52 configurations and form the largest subset of experiments considered, and they allow for a more complete assessment of the performance of these benchmarks than has historically been possible using just the HEU-SOL-THERM-014 and -016 results. Additional solution experiments are considered, including MIX-SOL-THERM-006 and -007 and PU-SOL-THERM-034. MIX-SOL-THERM-007 is in the VALID library, whereas MIX-SOL-THERM-006 and PU-SOL-THERM-034 are not. The results for MIX-SOL THERM-007 have not shown a gadolinium trend. These mixed- and plutonium-fueled solutions include 28 configurations. Some experiments including solid fuel and solid gadolinium are also included. These experiments include highly enriched uranium (HEU) foils moderated with polyethylene in HEU-MET-THERM-010, -016, and -034, and low enriched uranium (LEU) pin arrays with gadolinia absorber rods in LEU-COMP THERM-036 and -043. A total 32 cases with solid fuel are included. The IPPE solution benchmarks show a fairly high degree of variability, but no clear trend as a function of gadolinium concentration can be observed. The mixed- and plutonium-fueled solutions show less variability than the HEU solutions and also no trend relative to gadolinium concentration. The solid-fueled experiments also show no trend as a function of gadolinium content. The entire set of benchmarks shows no clear trend on gadolinium content or the energy of the average neutron lethargy causing fission.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Design Optimization for EUROPA Critical Experiment

The Experiment for Unresolved Region Of Plutonium Actinides (EUROPA) is an integral critical experiment currently being designed to target the intermediate energy region of plutonium. Intermediate energies, those between 0.625 eV - 100 keV, contain the end of resolved and beginning of the unresolved resonance region, making experiments in this energy range prudent for validating the representation of cross sections in this transition region. Below is the preliminary design of the experiment to be performed at the National Criticality Experiments Research Center (NCERC). Experiment optimization required an exhaustive down selection of several moderating, absorbing, and reflecting materials using Particle Swarm Optimization (PSO) in order to achieve maximum sensitivity to the intermediate energy region.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Non–linear bonding trends in maleonitrile-1,2–dithiolate complexes of the transuranium actinides

The trivalent actinides are produced in the nuclear fuel cycle during power production and provide the largest long-term radiation dose in used nuclear fuel. It is ideal for these elements to be removed from used nuclear fuel for disposal and a necessity for fuel recycling. A key challenge to this is the similarity of chemical behavior of the trivalent actinides to the lanthanides that are also present as fission products in used fuel. Thus far, some of the most effective separations of actinides from lanthanides utilise chelating agents containing sulfur moieties such as dithiophosphinates that selectively bind to actinide ions because of a greater bond covalency relative to lanthanide ions. Typically, greater differences between actinide and lanthanide ions are observable the more ligands and chelators bonds have a covalent character. Here, a series of complexes of the trivalent actinides Np(III) through Cf(III) (excluding Bk(III)) with maleonitrile-1,2-dithiolate (mnt 2– ) are synthesized along with their lanthanide counterparts (La(III) – Nd(III), Sm(III) – Gd(III), Dy(III)), in order to characterize the nature of chemical bonds with these metal ions and a polarizable, non-innocent, sulfur-donor ligand. The metal-sulfur bonds in these complexes trend shorter than measured for lanthanides with equivalent ionic radii. However, particularly large deviations are observed in the neptunium and plutonium complexes in both structure and bonding, resulting in a nonlinear bond length trendline for the actinide series. Density Functional Theory (DFT) calculations with Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Order (NBO) analyses indicate that for the neptunium and plutonium complexes, the presence of increased 5f-orbital participation, energy degeneracy of the metal and ligand orbitals, and the structure packing result in shortened M–S bonds. The stabilization of the energy of the 5f-orbitals and the decrease in f-contribution to bonding orbitals in the later actinides results in structural properties more similar to the lanthanide complexes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Enhancing Monte Carlo Workflows for Nuclear Reactor Analysis with Metamodel-Driven Modeling

Monte Carlo codes are essential components of many reactor physics simulation workflows as high-fidelity continuous-energy neutron transport solvers. Among Monte Carlo radiation transport codes, MCNP is particularly notable due to its diverse simulation capabilities, large user base, and long validation history. Despite being a powerful simulation tool, MCNP provides limited capabilities to allow automated execution, model transformation, or support for user-defined logic and abstractions that limit its compatibility with modern workflows. Here, to better integrate MCNP into a modern scientific workflow, we have developed an intuitive yet full-featured MCNP Application Program Interface (API) in Python, named MCNPy, which provides a specialized set of classes for MCNP input development. Moreover, to guarantee that our reading, writing, and modeling capabilities remain self-consistent (and to render the huge scope of the MCNP API manageable), we have adopted a strategy of model-driven software development in which a generalized model of the MCNP input format has been created. From this generalized model, or “metamodel,” problem-specific implementations such as an engine for input validation or a codebase for programmatic operations may be automatically generated. Since MCNPy primarily acts as a Python front-end to the underlying Java API that directly interfaces with the metamodel, it is intrinsically linked to the metamodel and thus remains maintainable. With MCNPy, users can programmatically read, write, and modify any syntactically valid MCNP input file regardless of its origin. These capabilities allow users to automate complicated tasks like design optimization and model translation for nuclear systems. As examples, this work demonstrates the use of MCNPy to find the critical radius of a plutonium sphere and to translate a 9000+ line MCNP input file into a corresponding OpenMC model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Mortality among workers at the Rocky Flats Plant, 1951–2017

The Rocky Flats (RFs) Plant operated from 1951–1989 as part of the U.S. Department of Energy (DOE) nuclear complex. Its primary mission was weapons component fabrication, whereby workers were potentially exposed to radioactive and non-radioactive hazards. RF worker mortality was compared to the general population, and dose-response relationships between mortality and radiation organ doses were examined. RF workers first employed between 1951 and 1979 for ⩾30 d were identified (n = 9397). Vital status was determined using national and state death records up to 2017. Organ doses from external photons and neutrons irritation and internalised plutonium (Pu), americium (Am), and uranium (U) were modelled as cumulative lagged total doses per year. Beryllium exposure was evaluated as an effect modifier using data from the DOE Nationwide Beryllium Medical Program. Statistical analyses included standardised mortality ratios (SMRs), Cox proportional hazard models, and excess relative risk (ERR) models. Approximately 53.2% of workers were deceased by the end of the study. Nearly 90% were monitored for radiation exposure, with a mean weighted absorbed dose of 59.0 mGy for the lungs. Nearly 45% of workers had intakes of alpha-particle emitting radionuclides, and 46.7% were monitored for neutrons. Leading causes of death included ischemic heart disease (n = 999) and lung cancer (n = 361). The highest SMRs were observed for berylliosis (SMR: 176.9; 95% CI: 76.2, 348.7; n < 10) and asbestosis (SMR: 4.65; 95% CI: 2.23, 8.55; n = 10). Dose-response analyses showed no statistical increase in risk from low-dose radiation including lung cancer (ERR per 100 mGy: −0.02; 95% CI: −0.11, 0.08; n = 361) and Parkinson’s disease (ERR per 100 mGy: 0.13; 95% CI: −0.26, 0.31; n = 57). Approximately 45% of workers were monitored for beryllium, with a weak non-significant indication of effect modification for lung cancer risk. The RF cohort showed no evidence of a statistically significant increase in mortality from occupational radiation exposure. However, this study was limited by low statistical power, which inhibits the ability to detect effects. Future pooling of Million Person Study (MPS) cohorts will provide further insights, particularly regarding Pu as a carcinogen.

61 RADIATION PROTECTION AND DOSIMETRY↗