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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Correlated Trajectory Uncertainty for Adaptive Sequential Decision Making

One of the great challenges with decision making tasks on real world systems is the fact that data is sparse and acquiring additional data is expensive. In these cases, it is often crucial to make a model of the environment to assist in making decisions. At the same time, limited data means that learned models are erroneous, making it just as important to equip the model with good predictive uncertainties. In the context of learning sequential decision making policies, these uncertainties can prove useful for informing which data to collect for the greatest improvement in policy performance \citep{mehta2021experimental, mehta2022exploration} or informing the policy about unsure regions of state and action space to avoid during test time \citep{yu2020mopo}. Additionally, assuming that realistic samples of the environment can be drawn, an adaptable policy can be trained that attempts to make optimal decisions for any given possible instance of the environment \citep{ghosh2022offline, chen2021offline}. In this work, we examine the so-called ``probabilistic neural network'' (PNN) model that is ubiquitous in model-based reinforcement learning (MBRL) works. We argue that while PNN models may have good marginal uncertainties, they form a distribution of non-smooth transition functions. Not only are these samples unrealistic and may hamper adaptability, but we also assert that this leads to poor uncertainty estimates when predicting multiple step trajectory estimates. To address this issue, we propose a simple sampling method that can be implemented on top of pre-existing models.We evaluate our sampling technique on a number of environments, including a realistic nuclear fusion task, and find that, not only do smooth transition function samples produce more calibrated uncertainties, but they also lead to better downstream performance for an adaptive policy.

Offline Reinforcement Learning↗
DOE OSTI2026

Space-time evolution of particle emission in p–Pb collisions at $\sqrt{{s}_{\text{NN}}} = 5.02$ TeV with 3D kaon femtoscopy

The measurement of three-dimensional femtoscopic correlations between identical charged kaons (K ± K ± ) produced in p–Pb collisions at center-of-mass energy per nucleon pair $\sqrt{{s}_{\text{NN}}}=5.02$ TeV with ALICE at the LHC is presented for the first time. This measurement, supplementary to those in pp and Pb–Pb collisions, allows understanding the particle-production mechanisms at different charged-particle multiplicities and provides information on the dynamics of the source of particles created in p–Pb collisions, for which a general consensus does not yet exist. It is shown that the measured source sizes increase with charged-particle multiplicity and decrease with increasing pair transverse momentum. These trends for K ± K ± are similar to the ones observed earlier in identical charged-pion and ${\text{K}}_{\text{s}}^{0}{\text{K}}_{\text{s}}^{0}$ correlations in Pb–Pb collisions at various energies and in π ± π ± correlations in p–Pb collisions at $\sqrt{{s}_{\text{NN}}}=5.02$ TeV. At comparable multiplicity, the source sizes measured in p–Pb collisions agree within uncertainties with those observed in pp collisions, and there is an indication that they are smaller than those observed in Pb–Pb collisions. The obtained results are also compared with predictions from the hadronic interaction model EPOS 3, which tends to underestimate the source size for the most central collisions and agrees with the data for semicentral and peripheral events. Furthermore, the time of maximal emission for kaons is extracted. It turns out to be comparable with the value obtained in highly peripheral Pb–Pb collisions at the same energy, indicating that the kaon emission evolution is similar to that in p–Pb collisions.

Heavy Ion Experiments↗
DOE OSTI2021

Raman Spectroscopy Based On-Line, Real-Time Monitoring to Reduce Composition Uncertainties: Enhanced sensitivity through optimization of Raman Parameters

Optical spectroscopy-based on-line monitoring of Hanford processing streams can enable real-time characterization of chemical composition of process streams and batches, ultimately enabling and enhancing process control. It can provide immediate feedback on process conditions and has the potential to reduce the needed number of grab sample collections, thereby reducing times and costs associated with laboratory processing. Here we discuss the utilization of Raman spectroscopy to quantify multiple target analytes that are common within Hanford tanks and waste processing streams. Analytes include: nitrate, nitrite, carbonate, chromate, sulfate, phosphate, hydroxide, oxalate, ammonia, and aluminate. Most notably in this work, Raman applications to low-concentration streams are explored and optimized. Raman instrument specifications are compared; specifically, the impact of utilizing three different Raman excitation wavelengths, 405, 532, and 671 nm, is discussed. Also, Raman data collection parameters such as collection time and spectral averaging are measured and discussed. Finally, optical libraries of chemical targets were collected using optimized collection parameters and chemometric models were built to automate quantification of chemical targets. These models were validated through application to simulants and real Hanford process samples. Chemometric models performed well on both training and validation sets, suggesting these approaches can be successfully applied to on-line and real-time monitoring of low concentration Hanford processing streams. The use of the combine Raman wave lengths with the enhanced chemometric models for the low concentration streams significantly improved the chemical detection levels and significantly reduced uncertainties of those measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Simulation Based Inference with Domain Adaptation for Strong Gravitational Lensing

Simulation based inference leverages machine learning to carry out Bayesian inference for systems with intractable likelihoods. However, transitioning a network trained on simulated data to real data runs the risk of encountering domain shift, leading to performance losses. We attempt to implement domain adaptation into the sbi neural posterior estimation framework using the Maximum Mean Discrepancy as an additional network loss. We test two network architectures and use masked autoregressive flow for density estimation. We test the network on a set of 400,000 simulated strong gravitational lensing images generated using deeplenstronomy. The source domain is defined as low noise whereas the target domain has a noise profile sampled from experimentally derived DES survey conditions. We find that, while DA does lead to performance improvements, they are marginal at ~6% less inference error. We also find a similar marginal improvement in uncertainty calibration at around 8%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Status of the ANNIE experiment

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a Gadolinium-loaded water Cherenkov detector located in the Booster Neutrino Beam at Fermilab. One of its primary physics goals is to measure the final state neutron multiplicity of neutrino-nucleus interactions. This measurement of the neutron yield as a function of the outgoing lepton kinematics will be useful to constrain systematic uncertainties and reduce biases in future long-baseline oscillation and cross-section experiments. ANNIE is also a testbed for innovative new detection technologies. It will make use of pioneering photodetectors called Large Area Picosecond Photodetectors (LAPPDs) with better than 100 picosecond time resolution, which will enhance its reconstruction capabilities and demonstrate the feasibility of this technology as a new tool in high energy physics. The status of the experiment is reported here in terms of the overall progress, the deployment of the first LAPPD and an overview of recently taken beam and calibration data. Additional future R\&D efforts and analysis opportunities involving the use of the novel detection medium of Water-based Liquid Scintillators (WbLS) are also briefly highlighted.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Idaho National Laboratory Integrated Multisite SSHAC Level 3: Probabilistic Volcanic Hazards Assessment

The Idaho National Laboratory (INL) resides on the eastern Snake River Plain (ESRP), part of the Snake River Plain (SRP) with a complex origin and geologic history of volcanism. Much of the Quaternary (last 2.58 million years) volcanism within 400 km of INL is genetically associated with a major thermal anomaly referred to as the Yellowstone hotspot, which is currently located more than 180 km northeast of INL. Near INL, local volcanic sources include silicic domes near its southern border, and numerous dike-fed basaltic vents of the ESRP, some of which are near or within the INL boundaries. Quantitative probabilistic assessments of screened-in volcanic hazardous phenomena for nine different facility complexes at the INL are presented for a Senior Seismic Hazard Analysis Committee (SSHAC) Level 3 (SL3) study. The comprehensive, integrated multisite SSHAC study consists of a single regional Probabilistic Volcanic Hazards Assessment (PVHA) that pertains to all nine INL facility complexes, with site-specific information developed at each respective area of interest (AOI), referred to as the "INL facility AOI" (Figure ES-1). Hazard products are generated for specified INL facility AOIs for use by multiple stakeholders from different agencies in risk-informed decision-making regarding site selection, operations, and design of nuclear facilities at INL, consistent with U.S. Department of Energy (DOE) and U.S. Nuclear Regulatory Commission (NRC) regulatory guidance. The study also serves as the basis for future periodic safety assessments required for existing DOE facilities, such as 10-year evaluations of natural-phenomena hazards. Elements of the INL PVHA including initial characterization, screening, quantitative assessments of eruption and hazard potential, and consideration of facility needs are conducted using the three phases of the SSHAC process: evaluation, integration, and documentation. As per regulatory guidance, the SSHAC framework provided the necessary processes and procedures for the PVHA Technical Integration (TI) team, at three workshops, five formal working meetings and many TI team remote meetings, to conduct initial characterization, screen the volcanic hazards, create PVHA model inputs, exercise those models in the PVHA, consider facility-specific volcanic hazard needs, and perform final hazard calculations. The Participatory Peer Review Panel (PPRP) provided independent oversight and performed process and technical reviews of the PVHA throughout its duration. The study included an extensive New Data Collection and Analyses (NDCA) program developed by the PVHA TI team to reduce uncertainties in hazard-significant elements in the PVHA model. NDCA activities generated 20 reports providing important contributory datasets and results to the project database for characterizing the ESRP. For example, a report compiling the dimensions of ESRP shield volcanoes and lava fields was used to construct volcanic footprints (areas of impact), was compared with data from INL subsurface cores, and was used to validate the results of lava-flow inundation modeling on the contemporary terrain. Another example is the acquisition of aeromagnetic data over INL and its surrounding area, with maps of buried magmatic features (e.g., subsurface volcanoes and swarms of feeder dikes) that informed the PVHA conceptual model of volcanism. The SSHAC evaluation process was used to conduct all elements of the PVHA including initial characterization and screening. Existing data and NDCA activities provided the foundation to develop the tectonomagmatic conceptual model of volcanism for the region of geographical interest in the SRP and Yellowstone hotspot volcanic system, and for considering volcanoes in the western US. Considering Quaternary volcanic sources active during this period, the screening approach identified and evaluated magma compositions, types of eruptive and intrusive phenomena, types of hazardous phenomena, and proximity of sources to INL. The PVHA TI team evaluated 18 types of magmatic sources in terms of 20 potentially hazardous phenomena, resulting in 360 screening decisions. The screening process resulted in 140 screened-in hazardous volcanic phenomena for Quaternary volcanic sources 1) proximal to INL facility complexes in the ESRP (64 basaltic and 54 silicic), 2) regional sources associated with the Yellowstone caldera system and Blackfoot Reservoir volcanic field (7), and 3) more distal sources from thirteen Cascade volcanoes and two volcanoes at Long Valley caldera (CA).

58 GEOSCIENCES↗
DOE OSTI2020

Simulation and Development of the Radial Time Projection Chamber For the Bonus12 Experiment in CLAS12

Knowledge of the structure of nucleons (i.e. protons and neutrons) is a central topic of interest to nuclear/particle physicists. Much more is known about the structure of the proton than the neutron due to the lack of high-density free neutron targets. The Barely Off-shell Nucleon Structure experiment (BONuS12) at Jefferson Lab (JLab) is a second generation experiment upgraded/optimized to advance our knowledge of the neutron's structure using the deep-inelastic scattering of electrons off deuterium. Typically, since deuterium is a nuclear target, corrections for off-shell and nuclear binding effects must be taken into account in order to extract results on the neutron. These corrections are model-dependent and therefore have limited our success in extracting neutron information using deuterium targets. In the BONuS12 experiment, 10.6 GeV electrons are scattered off of a deuterium target. By detecting the low momentum spectator proton at backward angles, the uncertainty due to final state interactions is minimized. The goal of the experiment is to measure the ratio of the neutron to proton structure functions ($F^n_2/F^p_2$) as the Bjroken scaling variable x approaches 1. The newly designed Radial Time Projection Chamber (RTPC) for BONuS12 detects the spectator proton in coincidence with the scattered electron, which is detected in the CEBAF Large Acceptance Spectrometer (CLAS12). This work presents the simulation and development of the new BONuS12 RTPC. The design, construction, and testing of the Drift-gas Monitoring Sysytem (DMS) for the BONuS12 experiment is also described. The results of the DMS operation as well as the first preliminary data from the BONuS12 experimental run are given. Because the BONuS12 data analysis depends on CLAS12 working effectively, an effort to verify the CLAS12 operation with the extraction of the inclusive deep inelastic cross section from the first experiment in CLAS12 (Run Group A) will be presented.

Dzbenski, Nathan↗
DOE OSTI2021

Defense Waste Processing Facility Nitric-Glycolic Flowsheet Chemical Process Cell Chemistry: Part 2

The conversions of nitrite to nitrate, the destruction of glycolate, and the conversion of glycolate to formate and oxalate were modeled for the Nitric-Glycolic flowsheet using data from Chemical Process Cell (CPC) simulant runs conducted by Savannah River National Laboratory (SRNL) from 2011 to 2016. The goal of this work was to develop empirical correlation models to predict these values from measurable variables from the chemical process so that these quantities could be predicted a-priori from the sludge or simulant composition and measurable processing variables. The need for these predictions arises from the need to predict the REDuction/OXidation (REDOX) state of the glass from the Defense Waste Processing Facility (DWPF) melter. This report summarizes the work on these correlations based on the aforementioned data. Previous work on these correlations was documented in a technical report covering data from 2011-2015. This current report supersedes this previous report. Further refinement of the models as additional data are collected is recommended. The glass REDOX depends on the concentrations of nitrate and manganese (oxidants), and of glycolate, formate, oxalate, carbon, and antifoam (reductants) in the melter feed. The waste sludge contains nitrite, nitrate, manganese (Mn), and oxalate. Virtually all of the nitrite is converted to nitrate or NO+NO 2 +N 2 O gases in the CPC. The portion of the nitrite converted to nitrate increases the amount of nitrate in the sludge. The amount of glycolate in the final melter feed depends on the amount of the glycolic acid feed that is destroyed. Similarly, the amounts of formate and oxalate formed during the decomposition of glycolic acid are required. The material balance on carbon was found to not close in most cases. Generally, there was less carbon at the end of testing compared to the inputs. The most uncertain product variable was glycolate, so material balances were performed where the glycolate concentration was adjusted, usually upward, to close the balance. Correlation versus the original, as-measured, data was generally poor, but correlation against the material balance adjusted values was greatly improved. It was also shown that the correlation of the measured REDOX versus the predicted REDOX was much better when the material balance adjusted glycolate values were used. Three data series were primarily used during the regressions of the data; these series were 1) Sludge Batch 9 NG flowsheet simulant runs NG51-62 (SB9-NG); 2) Scaled Runs + Bounding Hydrogen Runs (SR+BH); and 3) Runs GN43-50 and 57 (43-50,57). The glycolate destruction was found to correlate with acid stoichiometry (AS), percent reducing acid (PRA), and for some data series, headspace to simulant volume ratio (HSV), mercury (Hg), and nitrate. Although glycolate destruction for pairs of data series (e.g., [SB9-NG] and [SR+BH]) were found to depend on HSV, the combination of all three data series was not found to have significant dependence on this variable. The best model for glycolate destruction depended on AS, nitrate, and Hg. This model predicted the product glycolate compositions of the data to within 92-106%. The conversion of glycolate to formate was high when noble metals and Hg were not present, with values up to 100%. When noble metals and Hg were present, this conversion ranged from zero to 7%, and was dependent on AS. Lower AS gave higher conversions to formate. The conversion to oxalate was found to depend on the AS and the initial concentration of nitrite. An alternative fit versus AS and the form of ruthenium (Ru) used is a possible alternative. This fit was somewhat less statistically significant. This second model predicts that more oxalate is formed when Ru-nitrosyl nitrate is used rather than Ru chloride. The conversion of glycolate to oxalate ranged from zero to 6%. The conversion of nitrite to nitrate depended primarily on AS and PRA, with HSV and Hg being significant when these variables were varied. For multiple series of data, nitrite was also needed to SRNL-STI-2017-00172 5HYLVLRQ viL distinguish between data series, and the effect of HSV became insignificant. The best model for nitrite to nitrate conversion depended on AS, PRA, nitrite, and Hg. The 95% confidence intervals on the predicted values of glycolate destruction, glycolate to oxalate conversion, and nitrite to nitrate conversion were used to determine the uncertainty in the predicted REDOX when starting with only the composition of the sludge, AS, and PRA. Using the 95% confidences on an individual value (that is the confidence in getting a particular value for one single test as opposed to what the mean would be for multiple tests), the uncertainty in the predicted REDOX was calculated. The uncertainty in the actual product composition glycolate, oxalate, formate, and nitrate concentrations translated to an uncertainty in the REDOX value of ±0.1,which is approximately the uncertainty claimed in the REDOX model itself.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Toward virtual thin-beam 𝜈 cross-section measurements: A feasibility study of 𝜈-Ar interaction analysis with DUNE-PRISM

Neutrino-nucleus cross section measurements are critical for future neutrino oscillation analyses. However, our models to describe them require further refinement, and a deeper understanding of the underlying physics is essential for future neutrino oscillation experiments to realize their ambitious physics goals. Current neutrino cross section measurements provide clear deficiencies in neutrino interaction modeling, but almost all are reported averaged over broad neutrino fluxes, rendering their interpretation challenging. Using the concept of deep underground neutrino experiment-precision reaction independent spectrum measurement (DUNE-PRISM)—a movable near detector that samples multiple off axis positions—neutrino interaction measurements can be used to construct narrow virtual fluxes (less than 100 MeV wide). These fluxes can be used to extract charged-current neutrino-nucleus cross sections as functions of outgoing lepton kinematics within specific neutrino energy ranges. Based on a dedicated simulation with realistic event statistics and flux-related systematic uncertainties, but assuming an almost-perfect detector, we run a feasibility study demonstrating how DUNE-PRISM data can be used to measure muon neutrino charged-current integrated and differential cross sections over narrow fluxes. We find that this approach enables a largely model-independent reconstruction of powerful observables, including energy transfer, typically accessible only in electron scattering measurements, but that large exposures may be required for differential cross section measurements with few-percentage statistical uncertainties.

Neutrino interactions↗
DOE OSTI2025

FY2025 Status Report: Model 9975 O Ring Fixture Long-Term Leak Performance

Leak testing experiments to monitor the aging performance of Viton® GLT and GLT-S O-rings used in the model 9975 shipping package have been ongoing since 2004 at Savannah River National Laboratory. Seventy tests using mock-up 9975 primary containment vessels (PCVs) with GLT O-rings were assembled and heated to temperatures ranging from 200 to 450 °F. Due to material substitution, fourteen tests with GLT-S O-rings were initiated in 2008 and heated to temperatures ranging from 200 to 400 °F. The conditioning temperatures are elevated compared to the calculated maximum O-ring temperature in a 9975 package in storage, 158 °F, to accelerate aging and enable observations of O-ring failures in a reasonable time frame. The mock-up PCV fixtures are leak tested periodically, and all GLT O-ring fixtures aged at 350 °F or above have failed to maintain a leak-tight seal. Eight GLT O-ring fixtures aged at 300 °F have failed after 2.8 to 5.7 years at temperature while the remaining fixtures at 300 °F were retired from testing following more than five years of aging without failure. Two of these retired fixtures were returned to testing and heated to 350 °F to evaluate the impact of additional heating at higher temperature for aged O-rings. Fixture #20 failed after 3 months while fixture #18 failed after 9 months at 350 °F. These O-rings demonstrated that aged and in-service O-rings can continue to be used, even at higher temperatures, after being in storage, and their leak performance are consistent with other samples at 350 °F. There has been one GLT O-ring fixture which failed after 13.4 years of aging at 200 °F. However, 20 other GLT O-rings aging at 200 °F have remained leak-tight for over 16.9 years and remain in test. There are two GLT O-ring fixtures at 270 °F; one fixture has failed after 12.9 years while the other fixture remains in test after 12.5 years. All GLT-S O-ring fixtures aged at 300 °F or above have failed their leak test. No failures have yet been observed in GLT-S O-ring fixtures aging at 250 °F for 14.9 years, while one GLT-S O-ring fixture failed after 12.4 years at 200 °F. The leak testing data to date suggest the GLT and GLT-S O-rings aging in the K-Area Complex (KAC) storage at temperatures of 158 °F might maintain a leak-tight seal for up to 59 years. Data from the O-ring fixtures are generally consistent with results from compression stress-relaxation testing and provide confidence in the predictive models based on those results. However, uncertainty exists in extrapolating these elevated temperature results to the lower temperatures of interest for normal storage in KAC. The collective data from these test efforts suggest the minimum O-ring service life at KAC normal storage conditions should be at least 34 years for GLT and GLT-S O-rings. Measurement of compression set in O-rings removed from failed fixtures, compared to that from KAC surveillance O-rings, indicate significant margin remains for O-rings still in service in 9975 packages in KAC. Aging and periodic leak testing will continue for the remaining 24 mock-up PCV fixtures.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

A More Precise Measurement of the Radius of PSR J0740+6620 Using Updated NICER Data

PSR J0740+6620 is the neutron star with the highest precisely determined mass, inferred from radio observations to be 2.08 ± 0.07 M ⊙ . Measurements of its radius therefore hold promise to constrain the properties of the cold, catalyzed, high-density matter in neutron star cores. Previously, Miller et al. and Riley et al. reported measurements of the radius of PSR J0740+6620 based on Neutron Star Interior Composition Explorer (NICER) observations accumulated through 2020 April 17, and an exploratory analysis utilizing NICER background estimates and a data set accumulated through 2021 December 28 was presented in Salmi et al. Here we report an updated radius measurement, derived by fitting models of X-ray emission from the neutron star surface to NICER data accumulated through 2022 April 21, totaling ~1.1 Ms additional exposure compared to the data set analyzed in Miller et al. and Riley et al., and to data from XMM-Newton observations. We find that the equatorial circumferential radius of PSR J0740+6620 is ${12.92}_{-1.13}^{+2.09}$ km (68% credibility), a fractional uncertainty ~83% the width of that reported in Miller et al., in line with statistical expectations given the additional data. If we were to require the radius to be less than 16 km, as was done in Salmi et al., then our 68% credible region would become $R={12.76}_{-1.02}^{+1.49}$ km, which is close to the headline result of Salmi et al. Our updated measurements, along with other laboratory and astrophysical constraints, imply a slightly softer equation of state than that inferred from our previous measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Investigation of Coincidence Counting for Improving Minimal Detectable Activity of 110m Ag in Single Particle Gamma Analysis

Post-irradiation examination (PIE) of fuel particles from the fourth Advanced Gas Reactor Fuel Development and Qualification (AGR) Program irradiation (AGR-5/6/7) is being performed at Oak Ridge National Laboratory (ORNL). Tristructural isotropic (TRISO)-coated particles and associated compacts for the AGR-5/6/7 experiment fabricated by BWX Technologies Nuclear Operations Group were formed into a graphite matrix compact and irradiated at the Advanced Test Reactor at Idaho National Laboratory. At ORNL, particles are deconsolidated from the graphite matrix compact and individually scanned for emitted gamma rays with the Irradiated Microsphere Gamma Analyzer (IMGA). The IMGA system comprises a single high purity germanium (HPGe) detector, an automated particle handling vacuum system, and an ORTEC DSPEC-50 digital spectrometer for gamma ray analysis. IMGA quantifies gamma ray-emitting fission product inventories of individual TRISO particles, and these inventories can be compared with the measured average inventories per particle and radionuclide inventories predicted by AGR-5/6/7 physics calculations to determine if a particle experienced radionuclide release. Details on IMGA data collection methods can be found in the literature. The TRISO particle’s SiC layer provides structural support, as well as a barrier for fission product release during irradiation or subsequent safety testing. A weakened or compromised SiC layer can be identified by the release of radionuclides, such as 137 Cs, which is detected by IMGA. However, select radionuclides, such as 90 Sr, 110 mAg, and 154 Eu have been shown to migrate through an intact SiC layer. Measurement of the radionuclide 110 mAg is significant as its release has been shown to be particularly sensitive to in-reactor conditions (e.g., temperature) with broad variable particle to-particle release behaviors observed within a single compact. As such, 110 mAg activity is often used for particle selection for comprehensive PIE as bounding 110 mAg retention particles are hypothesized to represent limits in particle behaviors within a compact. As TRISO particle fuel PIE activities continue over time, IMGA measurements of the 110 mAg inventory are eventually hindered because of its relatively short half-life (~250 days). As the fuel ages from its end of irradiation (EOI) date, the measurement uncertainty and minimum detectable activity (MDA) of 110m Ag increase because the detector background continuum begins to dominate. For particles from the second AGR irradiation experiment (AGR-2), the 110m Ag MDA was above 20% of the calculated average particle inventory after approximately five half-lives, and 110m Ag activity was no longer measurable with IMGA after approximately seven half-lives. Therefore, coincidence counting approaches have been explored to determine feasibility of leveraging new approaches to overcome limitations associated with increasing MDA over time.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Molten Salt Reactor Experiment Benchmark Evaluation

As one of the six advanced reactor concepts selected by the 2002 Generation IV roadmap as a technology meriting future research, Molten Salt Reactors (MSRs) attracted broad attention and multiple private and public entities are working towards its commercialization. Facing stringent regulatory requirements, validations of computational codes used to calculate and prove the safety characteristics of MSRs play a key role. This project developed the world-first, MSR-related reactor physics benchmark based on a series of zero-power experiments conducted at the Molten Salt Reactor Experiment (MSRE). The benchmark was successfully reviewed by the International Reactor Physics Experiment Evaluation Project (IRPhEP) committee and is available in the IRPhEP handbook starting form the 2019 edition. To benchmark experimental data from the MSRE, a three-dimensional high-fidelity model was developed using the Monte Carlo neutron transport code Serpent 2 and ad-hoc methods have been implemented to account for the unique feature of fuel salt motion. The calculated effective multiplication factor, k eff , for the first criticality experiment, when 235 U was progressively added to the fuel salt in order to achieve criticality with stationary salt and isothermal conditions, was 1.02132 (±3 pcm). The total uncertainty for experimental k eff was estimated to be 420 pcm. The calculated k eff is 2.154% larger than the experimental and benchmark model value, which is approximately five times the benchmark model uncertainty. It is to be noted that, for systems containing large volume of graphite (or other carbonaceous materials), Monte Carlo codes tend to overestimate the keff of the benchmark model by 1% to 2%. The bias is possibly due to uncertainties in the impurity content of the graphite blocks, uncertainty in the neutron capture cross section of carbon or uncertainty in the properties of nuclear-grade graphite. The calculated reactivity coefficient of 235 U concentration (0.2228 ± 0.0014, represented as the change of reactivity over the relative change of 235 U mass in loop) matches well with the experimental value (0.223 ± 0.006), strengthening the confidence on the accurate representation of the fuel salt composition in the MSRE benchmark. Additional reactivity effect calculations, including the control rod bank worth, reactivity effects of fuel circulation and isothermal and fuel temperature coefficients show good agreement with the experimental values (within 1σ) as well.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

New Thermonuclear Rate of 7 Li(d,n)2 4 He Relevant to the Cosmological Lithium Problem

Accurate 7 Li(d,n)2 4 He thermonuclear reaction rates are crucial for precise prediction of the primordial abundances of lithium and beryllium and to probe the mysteries beyond fundamental physics and the standard cosmological model. However, uncertainties still exist in current reaction rates of 7 Li(d,n)2 4 He widely used in big bang nucleosynthesis (BBN) simulations. In this work, we reevaluate the 7 Li(d,n)2 4 He reaction rate using the latest data on the three near-threshold 9 Be excited states from experimental measurements. We present for the first time uncertainties that are directly constrained by experiments. Additionally, we take into account for the first time the contribution from the subthreshold resonance at 16.671 MeV of 9 Be. We obtain a 7 Li(d,n)2 4 He rate that is overall smaller than the previous estimation by about a factor of 60 at the typical temperature of the onset of primordial nucleosynthesis. We implemented our new rate in BBN calculations, and we show that the new rates have a very limited impact on the final light element abundances in uniform density models. Typical abundance variations are in the order of 0.002%. For nonuniform density BBN models, the predicted 7 Li production can be increased by 10% and the primordial production of light nuclides with mass number A > 7 can be increased by about 40%. Our results confirm that the cosmological lithium problem remains a long-standing unresolved puzzle from the standpoint of nuclear physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Sequential Bayesian Experimental Design for Calibration of Expensive Simulation Models

Simulation models of critical systems often have parameters that need to be calibrated using observed data. For expensive simulation models, calibration is done using an emulator of the simulation model built on simulation output at different parameter settings. Using intelligent and adaptive selection of parameters to build the emulator can drastically improve the efficiency of the calibration process. The article proposes a sequential framework with a novel criterion for parameter selection that targets learning the posterior density of the parameters. The emergent behavior from this criterion is that exploration happens by selecting parameters in uncertain posterior regions while simultaneously exploitation happens by selecting parameters in regions of high posterior density. Furthermore, the advantages of the proposed method are illustrated using several simulation experiments and a nuclear physics reaction model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

3D Crustal Tomography Model of Utah

The ability to accurately locate seismic events is necessary for treaty monitoring. When using techniques that rely on the comparison of observed and predicted travel times to obtain these locations, it is important that the estimated travel times and their estimated uncertainties are also accurate. The methodology of Ballard et al. (2016a) has been used in the past to generate an accurate 3D tomographic global model of compressional wave slowness (the SAndia LoS Alamos 3D tomography model, i.e. SALSA3D). To re-establish functionality and to broaden the capabilities of the method to local distances, we have applied the methodology of Ballard et al. (2016a) to local data in Utah. This report details the results of the initial model generated, including relocations performed using analyst picked mining events at West Ridge Mine and three ground-truth events at Bingham Mine. We were successfully able to generate a feasible tomography model that resulted in reasonable relocations of the mining events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

HEU Metal Delayed Critical Experiments with 10 to 19 Inch Thick Graphite Reflectors

Approximately 100 graphite-reflected highly enriched uranium (HEU, 93.14 wt % 235 U) metal annular and cylindrical critical experiments were performed in the early 1960s at the Oak Ridge Critical Experiments Facility (ORCEF). This report presents details from experiment logbooks, experimental data sheets and the author's memory for 44 HEU metal (93.14 wt % 235 U) critical assemblies with graphite reflectors varying from 10 to 19 in. thick, outside diameters varying from 7 to 15 in., inside diameters varying from 7 to 13 in. and critical HEU metal masses varying from 20.4 to 69.0 kg. The data from the 44 experiments described in this report are acceptable for use as criticality safety benchmark experiments for the International Criticality Safety Evaluation Program (ICSBEP) once the uncertainty analysis on the measured k eff is completed. Based on previous ICSBEP benchmarks with this HEU metal at ORCEF, the uncertainties in the measured k eff are expected to be as low as ±0.0004. Preparation of this report is part of an effort at Oak Ridge National Laboratory (ORNL) to document more than 15 undocumented series of critical and subcritical experiments enumerated in Critical and Subcritical NEA Benchmark Possibilities for Measurements at ORCEF and Other US DOE Facilities (Mihalzo, ORNL/TM-2019/1188, 2019) and performed by ORNL at ORCEF and other US Department of Energy critical experiments facilities. More than 500 operational days of critical facility time were used, not including setup and dismantlement time. This documentation for a part of one series of graphite reflected highly enriched uranium metal critical experiments, that used 50 operational days of ORCEF time, was performed using funding received from the DOE Office of Nuclear Energy’s Nuclear Energy University Programs at the University of Tennessee Nuclear Engineering Department. This documentation was also supported by the Nuclear Criticality, Radiation Transport, and Safety programs at ORNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Nuclear quantum effects (NQEs) are known to impact a number of features associated with chemical reactivity and physicochemical properties, particularly for light atoms and at low temperatures. In the imaginary time path integral formalism, each atom is mapped onto a “ring polymer” whose spread is related to the quantum mechanical uncertainty in the particle’s position, i.e., its thermal wavelength. A number of metrics have previously been used to investigate and characterize this spread and explain effects arising from quantum delocalization, zero-point energy, and tunneling. Many of these shape metrics consider just the instantaneous structure of the ring polymers. However, given the significant interest in methods such as centroid molecular dynamics and ring polymer molecular dynamics that link the molecular dynamics of these ring polymers to real time properties, there exists significant opportunity to exploit metrics that also allow for the study of the fluctuations of the atom delocalization in time. Here we consider the ring polymer delocalization from the perspective of computational topology, specifically persistent homology, which describes the 3-dimensional arrangement of point cloud data, (i.e. atomic positions). We employ the Betti sequence probability distribution to define the ensemble of shapes adopted by the ring polymer. The Wasserstein distances of Betti sequences adjacent in time are used to characterize fluctuations in shape, where the Fourier transform and associated principal components provides added information differentiating atoms with different NQEs based on their dynamic properties. We demonstrate this methodology on two representative systems, a glassy system consisting of two atom types with dramatically different de Broglie thermal wavelengths, and ab initio molecular dynamics simulation of an aqueous 4 M HCl solution where the H-atoms are differentiated based on their participation in proton transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗