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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Low LET Irradiations of Uranyl Sulfate Solutions in the Absence and Presence of Fe +2 and Fe +3 ions

Argonne National Laboratory (Argonne) is assisting one of the potential domestic Mo-99 producers, SHINE Medical Technologies, as part of the National Nuclear Security Administration’s (NNSA) Office of Material, Management, and Minimization (M 3 ) program in the development of a domestic Mo-99 production pathway that does not use highly enriched uranium (HEU). The process proposed by SHINE would produce Mo-99 by neutron-induced fission of a low enriched uranium (LEU) solution as uranyl sulfate in a subcritical assembly.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Path to Automated Validation of ENDF/B-VIII.1 [Slides]

We need to expand the variety of applications to rigorously test libraries. Advanced reactors: – Decreasing reactivity for 8.1b2 compared to 8.0, some unexpected nuclides causing major differences (F-19, Cr), no clear performance difference when compared to experiment. Depletion RCA: – High impact isotopes closer to 7.1 – Small improvement on average (U-5, Pu-9, BC FPs), worse for Am and Cm. Fuel reactivity: – 8.1b2 is higher reactivity at high burnups than 8.0, but likely under predicting k eff for PWRs at high burnup.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Modeling Approach for the Aluminum-clad Dry Storage Pilot using HFIR Fuel

To confirm that the dry storage of aluminum-clad research reactor spent nuclear fuel (ASNF) will remain within the safety envelope after applied drying schemes and that the resulting evolution of the gas space composition, temperature, and pressure conditions are understood, a dry storage pilot project is being established. The pilot will incorporate an instrumented lid for discrete interval or for on-demand gas composition and temperature monitoring of two DOE Standard Canisters (DSCs) loaded with three High Flux Isotope Reactor (HFIR) inner cores per DSC. Each DSC would be subjected to a separate alternative candidate drying scheme. Canisters will undergo 1 to 5 years of monitoring, including internal temperature and gas sampling to track pressure and composition changes. This report outlines the approach for modeling the ASNF-in-canister behavior in terms of evolving gas space conditions for the ASNF dry storage pilot using HFIR fuel. The ASNF has an adherent surface oxyhydroxide layer comprised of boehmite/bayerite that generates hydrogen when subjected to irradiation. Three-dimensional multi-physics computational fluid dynamics simulations will be executed to compute the thermal field within the DSC and provide inputs to a chemical model employed to compute pressure buildup as hydrogen is generated in the system. Implemented in Cantera, the chemical model solves gas phase and aluminum oxyhydroxide surface-mediated radiolysis reactions. Gas phase reactions are sourced from Wittman and Hanson (2015), whereas surface-mediated reactions are incorporated by fitting experimental data using an optimization algorithm (Abboud, 2023). Water radiolysis reactions from Wren and Ball (2001) are adopted with modifications as described in Abboud (2023c). Understanding the effect of the hydrogen buildup over time is important for long-term storage safety considerations. Modeling results will include the canister pressure, temperature, and composition evolution from the initial helium backfill with the addition of radiolytically-evolved chemical species (e.g., hydrogen and oxygen). The specific HFIR cores for the pilot program have not yet been selected, and the overall design is still in development. The CFD-chemical model used for this work will be based on prior models with necessary updates to allow for improved accuracy and efficiency. The experimental data obtained from the HFIR demonstration will be used to improve and validate the computational models to predict the ASNF-in-canister behavior.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate

Catalyst confinement within microporous media provides the opportunity to site isolate reactive intermediates, enforce intermolecular functionalization chemistry by co-localizing reactive intermediates and substrates in molecular-scale interstices, and harness non-covalent host–guest interactions to achieve selectivities that are complementary to those accessible in solution. As part of an ongoing program to develop synthetically useful nitrogen-atom transfer (NAT) catalysts, we have demonstrated intermolecular benzylic amination of toluene at a Ru 2 nitride intermediate confined within the interstices of a Ru2-based metal–organic framework (MOF), Ru 3 (btc) 2 X 3 (btc = 1,3,5-benzenetricarboxylate, i.e., Ru-HKUST-1 for X = Cl). Nitride confinement within the extended MOF lattice enabled intermolecular C–H functionalization of benzylic C–H bonds in preference to nitride dimerization, which was encountered with soluble molecular analogues. Detailed study of the kinetic isotope effects (KIEs, i.e., k H /k D ) of C–H amination, assayed both as intramolecular effects using partially labeled toluene and as intermolecular effects using a mixture of per-labeled and unlabeled toluene, provided evidence for restricted substrate mobility on the time scale of interstitial NAT. Analysis of these KIEs as a function of material mesoporosity provided approximate experimental values for functionalization in the absence of mass transport barriers. Here, we disclose a combined experimental and computational investigation of the mechanism of NAT from a Ru 2 nitride to the C–H bond of toluene. Computed kinetic isotope effects for a H-atom abstraction (HAA)/radical rebound (RR) mechanism are in good agreement with experimental data obtained for C–H amination at the rapid diffusion limit. These results provide the first detailed analysis of the mechanism of intermolecular NAT to a C–H bond, bolster the use of KIEs as a probe of confinement effects on NAT within MOF lattices, and provide mechanistic insights unavailable by experiment because rate-determining mass transport obscured the underlying chemical kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Development of a Target Rod Rabbit Holder Facility in the Large Removable Beryllium Position

A new facility, the removable beryllium-target rod rabbit holder facility (RB*-TRRH), was designed and fielded in the large removable beryllium (RB*) position in the High Flux Isotope Reactor (HFIR). This facility supports three shortened target rod rabbit holders (sTRRHs), which allow for the irradiation of six axially stacked rabbit capsules per sTRRH. This will allow for the simultaneous irradiation of 18 rabbit capsules in the RB* position and will provide an alternative location for low-cost rabbit capsules to be irradiated in HFIR. The first capsules inserted into this facility are 18 perforated capsules that contain representative steel specimens of interest to the calandria of Canada deuterium uranium (CANDU) reactors as part of a lifetime extension program with Canadian Nuclear Laboratories (CNL).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

Development of CFD models to support LEU Conversion of ORNL s High Flux Isotope Reactor

The US Department of Energy s National Nuclear Security Administration (NNSA) is participating in the Global Threat Reduction Initiative to reduce and protect vulnerable nuclear and radiological materials located at civilian sites worldwide. As an integral part of one of NNSA s subprograms, Reduced Enrichment for Research and Test Reactors, HFIR is being converted from the present HEU core to a low enriched uranium (LEU) core with less than 20% of U-235 by weight. Because of HFIR s importance for condensed matter research in the United States, its conversion to a high-density, U-Mo-based, LEU fuel should not significantly impact its existing performance. Furthermore, cost and availability considerations suggest making only minimal changes to the overall HFIR facility. Therefore, the goal of this conversion program is only to substitute LEU for the fuel type in the existing fuel plate design, retaining the same number of fuel plates, with the same physical dimensions, as in the current HFIR HEU core. Because LEU-specific testing and experiments will be limited, COMSOL Multiphysics was chosen to provide the needed simulation capability to validate against the HEU design data and previous calculations, and predict the performance of the proposed LEU fuel for design and safety analyses. To achieve it, advanced COMSOL-based multiphysics simulations, including computational fluid dynamics (CFD), are being developed to capture the turbulent flows and associated heat transfer in fine detail and to improve predictive accuracy [2].

COMSOL↗
DOE OSTI2022

Upgrade of Gamma Spectrometry Systems for ORNL TRISO Fuel PIE

Gamma spectrometry is a key element in much of the post-irradiation examination (PIE) work performed under the Advanced Gas Reactor Fuel Development and Qualification (AGR) Program (Demkowicz et al. 2015; Stempien et al. 2021). Gamma spectrometers are integrated into three major capabilities used at the Oak Ridge National Laboratory (ORNL) Irradiated Fuels Examination Laboratory (IFEL) for PIE of tristructural-isotropic (TRISO) coated particles and fuel compacts: the Core Conduction Cooldown Test Facility (CCCTF), the Vertical Counting System (VCS), and the Irradiated Microsphere Gamma Analyzer (IMGA). The CCCTF includes liquid-nitrogen-cooled traps to extract 85 Kr out of the He sweep gas that passes through the furnace in which the fuel compacts are heated during safety testing. Analysis of the 85 Kr activity in the traps is the primary indicator for TRISO failure during safety testing. The VCS is a system used to accurately measure gamma emission from components placed in a lead-shielded chamber. It is used to count the CCCTF deposition cups after removal from furnace. Each cup resides in the CCCTF furnace for typically 12–24 h and is periodically replaced with a fresh cup throughout the safety test. Metallic fission products collect on the water-cooled cups and several gamma-emitting isotopes ( 110 mAg, 134 Cs, 137 Cs, 154 Eu, and 155 Eu) are often measured and provide indication of the retention performance of the TRISO coatings. The VCS is also used to measure the presence of these isotopes on the CCCTF tantalum liner and sweep gas inlet tube for the determination of cup collection efficiency, as well as support other gamma spectrometry needs related to calibration of the 85 Kr fission gas traps and various other special PIE tasks. The IMGA uses gamma spectrometry to measure the inventory of gamma-emitting isotopes in individual TRISO particles. An automated particle handling system within the IMGA hot cell removes each particle from a source vial and positions it in front of a gamma detector, and output from the gamma spectrometer is used by the IMGA software to determine a destination vial such that particles are sorted according to their inventory and retention characteristics. At the conclusion of the AGR-1 and AGR-2 PIE campaigns, the gamma spectrometer systems used at ORNL to support that PIE had reached the end of its life cycle due to gradual obsolescence of the hardware and software. Upgrade of the Canberra Genie 2000 software used by these systems to a Windows 10 version was not a viable option, because the newest Windows 10 version offered by Mirion (the new owner of the Canberra technology) did not include the dynamic-link libraries (DLLs) needed for integration with the custom PIE software used with the CCCTF and IMGA, and Mirion had no current plans for development and release of Windows 10 versions of these DLLs with the Model S560 Genie 2000 Programming Library. Ultimately a switch was made to ORTEC gamma spectrometry systems, which appeared to be a more sustainable solution due to more proactive vendor support. The ORTEC conversion involved replacing the aging detector preamplifier and multichannel analyzer (MCA) hardware, upgrading the obsolete Windows 7 computers to Windows 10 compatible models, adopting ORTEC GammaVision software, and extensive modification of the ORNL-developed Visual Basic .NET (VB.NET) programs that provide the CCCTF and IMGA user interfaces.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI1968

Nuclear Physics Made Very, Very Easy

The fundamental approach to nuclear physics was prepared to introduce basic reactor principles to various groups of non-nuclear technical personnel associated with NERVA Test Operations. NERVA Test Operations functions as the field test group for the Nuclear Rocket Engine Program. Nuclear Engine for Rocket Vehicle Application (NERVA) program is the combined efforts of Aerojet-General Corporation as prime contractor, and Westinghouse Astronuclear Laboratory as the major subcontractor, for the assembly and testing of nuclear rocket engines. Development of the NERVA Program is under the direction of the Space Nuclear Propulsion Office, a joint agency of the U. S. Atomic Energy Commission and the National Aeronautics and Space Administration. This report is being reprinted for use in the U. S. Atomic Energy Commission and National Aeronautics and Space Administration educational and technology utilization programs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Tracking Radioactive Isotopes in HVAC and Application for Hot Cell Analyses - 20155

In recent years, the surge in the number of isotope production facilities under design has increased the need to analyze isotope migration in facility Heating, Ventilation, and Air Conditioning (HVAC) during normal operations and accident scenarios. These facilities are used to produce isotopes for medical, security, and industrial applications and as such are subject to license and regulatory requirements 10CFR20, 10CFR30, 10CFR50, and 10CFR70. GOTHIC, a general-purpose thermal-hydraulics software package, includes the ability to model isotopic tracers, radioactive decay and isotope migration as well as HEPA and charcoal filters for isotope retention. A GOTHIC model was developed by Zachry Nuclear Engineering (ZNE) to examine the effect of negative room pressure, HEPA filtration, and HVAC fluctuations on radiation areas, hot cells and gloveboxes. Radioactive tracers were used to simulate the concentration of spills within contaminated areas, track the migration of isotopes of interest, and determine the isotopic retention and buildup on facility HEPA filters. A variety of isotopes with concern to dose (e.g., Kr-85, Sr-90, I-131, etc.), including their decay and progeny, are included in the analysis. Negative pressures are maintained in the regions of interest by a representative central HVAC system equipped with a volumetric fan that exhausts to the environment after a series of isolation valves and HEPA filters. GOTHIC is an industry trusted tool for providing engineering solutions for a variety of applications, including fission product tracking, aerosol and particulate transport and ventilation assessments. The software provides an integrated analysis environment that includes a graphical user interface (GUI) for constructing analysis models, a numerical solver that includes parallel processing capabilities and a post-processor for evaluating simulation results. It solves the conservation equations for mass, momentum and energy for multicomponent, multi-phase flow in lumped parameter and multi-dimensional geometries (1, 2, or full 3D), including the effects of turbulence, diffusion and buoyancy. It has been developed and maintained under a Quality Assurance program in compliance with the requirements of 10CFR50 Appendix B and applicable portions of ASME NQA-1 since 1995. GOTHIC has been used for assessing both forced and natural convection conditions for a wide range of applications, including: - Tracking concentration of hazardous gases and chemicals for habitability and safety assessments - Determining ventilation and filtration requirements and optimizing location and arrangement of these systems - Room heat-up, including diverse and Flexible coping strategies for Extended Loss of AC Power (FLEX/ELAP) - Equipment Qualification (EQ) A distinctive feature of GOTHIC is the ability to track many different fields/substances in a simulation, including user defined tracer elements, in the liquid, vapor and droplet fields as well as surfaces and filters. This capability allows GOTHIC to model fission product transport and release or the removal of particulates or harmful toxins from exhaust gases using a spray scrubber or other types of filtration systems. GOTHIC also includes models for engineered equipment, such as fans, filters, charcoal filters, dryers/demisters, dampers, etc. The aerosols and other filtered material are removed or accumulated in these components. The range of aerosol and radiological applications that GOTHIC has been used for includes: - Source Term: Primary Coolant (Equilibrium) Activity; Non-Water Coolant Source/Leakage. - Conditions for Iodine Re-evolution: Sump/Suppression Pool Conditions and pH; - RWST Conditions and pH. - Isotope Removal Mechanisms: Containment Sprayed and Unsprayed Region Mixing; Charcoal Filter Heating due to Iodine decay. - Radionuclide Transport and Decay: Post-LOCA Release in containment; Transport between connected Compartments and vent systems; Groundwater transport of radionuclides. - Non-Newtonian Fluid modeling for sludge, waste tanks, etc. ADAMS ML071581053 (titled 'Best Practice Guidelines for the use of CFD in Nuclear Reactor Safety Applications') poses guidelines for applying single phase CFD codes in nuclear reactor safety problems and GOTHIC is listed as a 'tool for 3D flows' and 'dispersal and deposition of radionuclides.' The Nuclear Quality Assurance (NQA) pedigree of GOTHIC is an important aspect for applications in the nuclear industry. The fundamental tracer models (convective transport, molecular and turbulent diffusion, removal mechanisms, etc.) have been verified using analytical solutions and validated against applicable separate effects tests. Also, GOTHIC has been benchmarked to many integrated effects tests, including Phebus FP (Fission Product). GOTHIC gives good agreement for the buildup and decay of fission products in Phebus Test 3. The model developed by ZNE demonstrates GOTHIC's applicability and acceptability for use in analyzing the migration and retention of radioactive isotopes and their progeny in normal operation and accident scenario analyses for isotope production facilities, hot cells, and gloveboxes. The tracer activities calculated by GOTHIC can then be used in downstream radiation transport and shielding codes like RADTRAD-NAI{sup C}, MCNP{sup R}, and MicroShield{sup R} to determine on-site and of-site doses. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Validation of continuous energy sensitivity coefficients calculations in the MORET 5 code - 14269

A continuous-energy sensitivity coefficients calculation capability has been developed in the MORET 5 Monte Carlo code recently. As discussed in this paper, it relies on the differential operator method, an adjoint weighting model (to avoid calculating the fission source derivatives) and a constrained sensitivity coefficient model for sensitivity profiles to distributions such as, for instance, the fission spectrum. For now, the coefficients are provided per medium, per isotope, per reaction on an energy binning defined by the user. The sensitivity coefficients are currently available for the following quantities: total, elastic scattering, total inelastic scattering, fission, total capture and radiative capture cross sections, average neutron produced by fission and fission spectrum. This paper deals with the validation of this new feature in the MORET code on several benchmarks and applications with various energy spectra and geometrical configurations. This validation is performed through the UACSA expert group and the Jezebel ICSBEP benchmarks, but also thanks to calculations performed in the frame of experimental program design in the STACY facility. Comparisons are made using the MCNP6.1 code and the SCALE6.1 package as references. Preliminary results show a pretty good agreement between the different software. (authors)

42 ENGINEERING↗
DOE OSTI2020

Integrating Data Sources for Improved Safeguards and Accountancy of Electrochemical Fuel Reprocessing Systems. Final Report

Electrochemical reprocessing (also commonly known as “pyroprocessing”) of used nuclear fuel is an alternative to aqueous reprocessing that confers a number of advantages, including the ability to process more recently-discharged fuel, smaller resultant waste volumes, and the lack of isolation of plutonium in the product stream. While electrochemical reprocessing systems have seen a significant research and development effort, nuclear safeguards and security of these systems remains under-developed, particularly given the significant differences in operating environment and process flowsheet compared with established aqueous methods. Objective 4 of DOE’s nuclear energy research and development activities in Nuclear Energy Research and Development Roadmap is: “Understand and minimize the risks of nuclear proliferation and terrorism.” Material Control & Accountancy (MC&A) programs at nuclear processing plants deter and detect theft and diversion of nuclear material by both outside and inside adversaries. Empirical modeling and data analytics of online measurements and state indicators can improve the timeliness of detection and reduce the uncertainty in accountancy measures. To support the development and demonstration of such methods, data are needed that capture expected measurement values collected throughout electrochemical reprocessing facilities. A review of the available literature of current research in measurements for electrochemical reprocessing systems identified twenty-two candidate measurement methodologies, which characterize fuel/salt composition, concentrations of various isotopes and elements, and operational parameters throughout the reprocessing facility. Four primary measurement methodologies have been simulated based on either physical simulations or empirical correlations: gamma emissions, neutron emissions, hybrid k-edge densitometry (HKED), and cyclic voltammetry. Initial investigation into the use of these measures for process monitoring and detection suggests the approach is viable and worthy of further investigation. This report summarizes efforts to generate signatures of key measurements during operation of electrochemical reprocessing facilities and initial investigation of data analytics to support process monitoring, diversion detection, and accountancy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Assessment of the High Flux Isotope Reactor Cybersecurity Initiative

Recent cyber-attacks on industrial control systems, and inadvertent exposure of nuclear plant systems to cyber-exploits underscore the need for plant operators to adopt and deploy cyber-security defense solutions made for industrial control systems. Of increasing concern is the fact that international cyber hackers are beginning to target critical infrastructure, and because these more modern controls systems depend on advanced use of digital systems, they are more vulnerable than ever before to cyber-attacks. Traditional cyber defense strategies and products that have been available for decades are tailored for use on IT or corporate networks but can cause interruptions and catastrophic damage when deployed on industrial control system networks. The Department of Energy (DOE) Office of Nuclear Energy established the Gateway for Accelerated Innovation in Nuclear (GAIN) program to provide private companies pursuing innovative nuclear energy technologies with access to the technical support necessary to move toward commercialization. One of these GAIN small business vouchers was awarded to Dragos, Inc. to enable collaboration with Oak Ridge National Laboratory (ORNL) to evaluate the Dragos Platform on a production nuclear reactor test bed, hence laying the path for future commercial adoption. The vision was to provide a guide for industrial operators on implementing an industrial monitoring solution and to show how these solutions can be deployed without causing safety and reliability issues. This report documents the results of the collaboration between ORNL and Dragos, Inc.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Nuclear Data and Benchmarking Program: Nuclear Data Performance Assessment for Advanced Reactors

Over the last several Evaluated Nuclear Data File (ENDF)/B releases, many updates have been introduced to the nuclear data libraries that can significantly change computational results. These changes can be particularly important for advanced reactor concepts, which are not as thoroughly investigated as those used in light water reactor (LWR) systems. Therefore, a performance assessment of the ENDF/B libraries using the SCALE 6.2.3 code package was conducted under the auspices of the U.S., Department of Energy Office of Nuclear Energy (DOE-NE). The following systems relevant to the advanced reactor community were chosen as subject for investigation in this report: sodium cooled fast reactor systems, graphite moderated high temperature gas-cooled reactors, and several molten salt reactor models. At first, the similarity of the integral performance of the ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data libraries caused by compensating errors in important differential data was demonstrated. In calculations for a shipping container of high-assay low enriched uranium, the data of individual isotopes were systematically swapped between the two ENDF/B libraries. An eigenvalue difference of up to 450 pcm was found due to the use of 235 U and 238 U from one library and 1 H and 16 O from the other library. This clearly demonstrates a cross-correlation between reaction data sets of different isotopes within a library that should be reported in the evaluations. For sodium-cooled fast reactor (SFR) fuel assemblies, significant eigenvalue (k inf ) differences (200– 450 pcm) were found between calculations using the 2011 ENDF/B-VII.1 data and 2018 ENDF/B-VIII.0 data. These differences were mainly caused by updates of 238 U and 239 Pu neutron cross sections. Results from the multigroup (MG) calculations further revealed that the group structure of the applied MG library strongly influences the MG bias due to the importance of an appropriate energy resolution of the resonances in higher energy ranges. The application of previously used MG libraries requires new verification for advanced reactor simulation in comparisons with reference continuous-energy calculations. Nuclear data uncertainty analyses of these SFR systems resulted in eigenvalue uncertainties between 1,400 and 1,800 pcm, which are three to four times higher than corresponding uncertainties in light water reactor (LWR) systems. The main contributor to this uncertainty was found to be inelastic scattering on 238 U, which shows an uncertainty of up to 50% in the fast energy range. Other important contributors are the scattering reactions of 56 Fe and 23 Na which have so far not appeared in LWR analysis. Since the largest contribution to the eigenvalue uncertainty of SFR systems is coming from scattering reactions, it is expected that uncertainties in the angular scattering distributions also have a significant impact. Those uncertainties are, however, not available for the majority of nuclides, and the capabilities to determine sensitivities to this data are currently underdeveloped. For two graphite moderated high temperature gas-cooled reactor (HTGR) benchmarks, only the ENDF/BVII. 1 calculations resulted in consistent eigenvalues (k eff ) with the corresponding experimental measurements. Eigenvalue differences of about 1,000 pcm were found between the 2006 ENDF/B-VII.0 data and the 2011 ENDF/B-VII.1 data, primarily due to an updated carbon capture cross section in the thermal energy range in the later ENDF/B release. The ENDF/B-VIII.0 eigenvalue was larger than the ENDF/B-VII.1 eigenvalue by about 300 pcm mainly due to updates in multiple 235 U neutron cross sections, with offsetting updates in the 238 U cross sections. With ENDF/B-VIII.0, graphite can be modeled as perfect crystal or with two different porosities. The choice of the graphite evaluation can have a significant influence of the eigenvalue. For a HTGR benchmark, maximum eigenvalue differences as high as 650 pcm due to different porosities were observed. More detailed studies of the impact of the porosity are necessary while considering that the graphite porosity can vary between the used materials and changes as a function of neutron fluence. xii The uncertainty of the HTGR eigenvalues due to nuclear data uncertainties was found between 500 and 600 pcm, with the top contributor being the neutron multiplicity of 235 U. A gap in the form of missing uncertainties in graphite thermal scattering data, that might have significant impact on HTGR reactors, was identified. This gap is being investigated by the DOE-NE Nuclear Data and Benchmarking Program, as documented in a separate report The fast spectrum molten salt reactor calculations revealed similar comparisons as for the SFR assemblies. The eigenvalue uncertainties were significantly influenced by inelastic scattering on 238 U, while the impact of angular scattering distributions is unknown. For the graphite and zirconium hydride moderated system, eigenvalue uncertainties of up to 700 pcm were observed, requiring in depth analyses of the cross sections and corresponding uncertainties of the included materials. In general, it was observed that the flux spectra of the various molten salt reactor systems show significant differences, even between a fresh state and a depleted state. The choice of the energy group structure of MG calculations is therefore highly relevant; the applicability of previously used MG libraries needs to be verified. Due the unavailability of pin power measurements of advanced reactor systems, pin power calculations with both ENDF/B-VII.1 and VIII.0 data were performed for a light water reactor and compared to corresponding measurements. Both calculations show good agreement with the measurements. A comparison between the ENDF/B-VII.1 and VIII.0 results revealed small differences, mostly in the range of about 0.2%.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

FISPACT-II: An Advanced Simulation System for Activation, Transmutation and Material Modelling

Fispact-II is a code system and library database for modelling activation-transmutation processes, depletion-burn-up, time dependent inventory and radiation damage source terms caused by nuclear reactions and decays. The Fispact-II code, written in object-style Fortran, follows the evolution of material irradiated by neutrons, alphas, gammas, protons, or deuterons, and provides a wide range of derived radiological output quantities to satisfy most needs for nuclear applications. It can be used with any ENDF-compliant group library data for nuclear reactions, particle-induced and spontaneous fission yields, and radioactive decay (including but not limited to TENDL-2015, ENDF/B-VII.1, JEFF-3.2, JENDL-4.0u, CENDL-3.1 processed into fine-group-structure files, GEFY-5.2 and UKDD-16), as well as resolved and unresolved resonance range probability tables for self-shielding corrections and updated radiological hazard indices. The code has many novel features including: extension of the energy range up to 1 GeV; additional neutron physics including self-shielding effects, temperature dependence, thin and thick target yields; pathway analysis; and sensitivity and uncertainty quantification and propagation using full covariance data. The latest ENDF libraries such as TENDL encompass thousands of target isotopes. Nuclear data libraries for Fispact-II are prepared from these using processing codes PREPRO, NJOY and CALENDF. These data include resonance parameters, cross sections with covariances, probability tables in the resonance ranges, PKA spectra, kerma, dpa, gas and radionuclide production and energy-dependent fission yields, supplemented with all 27 decay types. All such data for the five most important incident particles are provided in evaluated data tables. The Fispact-II simulation software is described in detail in this paper, together with the nuclear data libraries. The Fispact-II system also includes several utility programs for code-use optimisation, visualisation and production of secondary radiological quantities. Included in the paper are summaries of results from the suite of verification and validation reports available with the code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Mid-Award Progress Report for Department of Energy Office of Science Graduate Student Research Program

The purpose of the work proposed for this study is to investigate the behavior and transport mechanisms for cesium-137 in soils collected from contaminated sites with distinct source release scenarios. More specifically, this study aims to determine with which elements and minerals cesium-137 associates in these various environments to more reliably predict its migration in the subsurface. This will be achieved using a state-of-the-art analysis technique available at Lawrence Livermore National Laboratory (LLNL) known as NanoSIMS. Nano-scale secondary ion mass spectrometry, or NanoSIMS, is a destructive surface analysis technique in which positive secondary ions are generated from the surface of a sample and then quantified based on their mass-to-charge ratio (m/z) using mass spectrometry. The data collected about the secondary ions can then be used to create isotope-specific spatial maps with a resolution of a few hundred nanometers and depth profiles that show the variation of the secondary ion intensity with sputtering time. This should be an ideal technique for locating cesium-137 in a sample, as cesium is an easily ionized element, meaning the yield of secondary cesium (Cs) ions produced should be high and making the identification of cesium-137 straight forward.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Operational and Mission Highlights A Monthly Summary of Top Achievements

In September 2020, the Laboratory’s Chemical Microscopy Facility tripled in size, expanding to 1,000 square feet. Located at TA-46, Building158, this facility houses a unique Laboratory resource. Operated by the Physical Chemistry and Applied Spectroscopy (C-PCS) group, this facility was established to renew the Laboratory’s rich history in radiobiology. The facility combines biological research capabilities with isotope production, as well as radioanalytical and chemical infrastructure. This facility provides space for Biosafety Level 2 (BSL-2) research, with alpha-emitting and other radionuclides of interest associated with biological systems. Equipped with a Class ll/A2 biological safety cabinet, a radiological fume hood and a host of other analytical equipment, this facility serves an effective resource to evaluate the efficacy of targeted alpha therapeutics, as well as the deleterious effects of radiological materials on living organisms. The facility receives funding through LDRD- 20180005DR, “Establishing a Radiotherapeutic Capability to Counter Biothreats,” and the BES Heavy Element Chemistry Program at the Laboratory.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Mechanical Properties of Additively Manufactured 316L Stainless Steel Before and After Neutron Irradiation–FY23

This report presents the observed mechanical behavior of the additively manufactured (AM) 316L stainless steel (SS) before and after neutron irradiation. In the Advanced Materials and Manufacturing Technologies (AMMT) program, a variety of mechanical and physical property data are generated and accumulated to assess the AM austenitic alloy for nuclear reactor applications. The testing and evaluation task in the FY 2023 focused on elucidating the effects of sampling location and build size on the mechanical properties of AM 316L SS (in stress-relieved condition) before and after neutron irradiation. The laser powder bed fusion (LPBF) process produced 316L plates of three distinct sizes from which SS-J3 miniature tensile specimens were machined from six different locations. The tensile specimens were irradiated in the High Flux Isotope Reactor (HFIR) normally to 2 and 10 dpa at the target temperatures of 300 °C and 600 °C. Post-irradiation tensile testing was performed at room temperature, 300 °C, and 600 °C. The mechanical properties of AM 316L SS were significantly influenced by the characteristic microstructures of printed materials, which include fine grains and high-density dislocations. Compared with the traditional 316L SS, AM 316L showed higher initial strength and lower ductility. Regardless of sampling location, the AM 316L steel retained relatively high strength and ductility to the highest irradiation dose. A prompt necking at yield (with little uniform ductility) was observed after irradiation at 300 °C but no embrittlement was observed up to 10 dpa. Ductilization by irradiation–the radiation-induced increase of ductility–was observed for the 600 °C irradiation only and it occurred in low dose range only. The neutron irradiation increased the data variation in many tensile property datasets, particularly after 600 °C irradiation, and no clear dependence of tensile properties on build thickness or sampling location was observed.

36 MATERIALS SCIENCE↗