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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Modeled production, oxidation, and transport processes of wetland methane emissions in temperate, boreal, and Arctic regions

Abstract Wetlands are the largest natural source of methane (CH 4 ) to the atmosphere. The eddy covariance method provides robust measurements of net ecosystem exchange of CH 4 , but interpreting its spatiotemporal variations is challenging due to the co‐occurrence of CH 4 production, oxidation, and transport dynamics. Here, we estimate these three processes using a data‐model fusion approach across 25 wetlands in temperate, boreal, and Arctic regions. Our data‐constrained model—iPEACE—reasonably reproduced CH 4 emissions at 19 of the 25 sites with normalized root mean square error of 0.59, correlation coefficient of 0.82, and normalized standard deviation of 0.87. Among the three processes, CH 4 production appeared to be the most important process, followed by oxidation in explaining inter‐site variations in CH 4 emissions. Based on a sensitivity analysis, CH 4 emissions were generally more sensitive to decreased water table than to increased gross primary productivity or soil temperature. For periods with leaf area index (LAI) of ≥20% of its annual peak, plant‐mediated transport appeared to be the major pathway for CH 4 transport. Contributions from ebullition and diffusion were relatively high during low LAI (<20%) periods. The lag time between CH 4 production and CH 4 emissions tended to be short in fen sites (3 ± 2 days) and long in bog sites (13 ± 10 days). Based on a principal component analysis, we found that parameters for CH 4 production, plant‐mediated transport, and diffusion through water explained 77% of the variance in the parameters across the 19 sites, highlighting the importance of these parameters for predicting wetland CH 4 emissions across biomes. These processes and associated parameters for CH 4 emissions among and within the wetlands provide useful insights for interpreting observed net CH 4 fluxes, estimating sensitivities to biophysical variables, and modeling global CH 4 fluxes.

Ueyama, Masahito↗

DOE OSTI2020

Scaling Behavior of a Turbulent Kinetic Energy Closure Scheme for the Stably Stratified Atmosphere: A Steady-State Analysis

Abstract We present a turbulent kinetic energy (TKE) closure scheme for the stably stratified atmosphere in which the mixing lengths for momentum and heat are not parameterized in the same manner. The key difference is that, while the mixing length for heat tends toward the stability independent mixing length for momentum in neutrally stratified conditions, it tends toward one based on the Brunt–Väisälä time scale and square root of the TKE in the limit of large stability. This enables a unique steady-state solution for TKE to be obtained, which we demonstrate would otherwise be impossible if the mixing lengths were the same. Despite the model’s relative simplicity, it is shown to perform reasonably well with observational data from the 1999 Cooperative Atmosphere–Surface Exchange Study (CASES-99) using commonly employed model constants. Analyzing the scaling behavior of the nondimensional velocity and potential temperature gradients, or of the stability (correction) functions, reveals that for large stability the present model scales in the same manner as the first-order operational scheme of Viterbo et al. Alternatively, it appears as a blend of two cases of the TKE closure scheme of Baas et al. Critically, because a unique steady-state TKE can be obtained, the present model avoids the nonphysical behavior identified in one of the cases of Baas et al.

Meteorology & Atmospheric Sciences↗

DOE OSTI2020

Fracture Strength Determination Methods for Ceramic Materials Applied to Uranium Dioxide

The Advanced Fuels Campaign is currently focusing on development of accident-tolerant fuels that possess a range of property modifications intended to improve fuel performance during accident and transient conditions as well as extend license limits to burnups beyond 62 MWd/kgU. Both of these drivers have identified understanding and mitigating fuel cracking as a key performance criterion. Small-scale cantilever beam testing has been identified as a plausible method by which to collect fracture data for UO 2 as a function of chemical and structural evolutions introduced either during fabrication or irradiation. While this method has been found to be capable of providing data that are in reasonable agreement with literature for unirradiated UO 2 , the inherently small sample volumes that can be sampled limit its ability to capture the statistical nature of mechanisms that govern the fracture of brittle ceramics. A biaxial flexure strength test was developed to be used for unirradiated UO 2 . This method is standard in the community, but no systems presently in use at national laboratories, universities, or private companies are available to be used for nuclear fuel materials. This report describes the operation and benchmarking of this system, which has been validated for a number of common oxides. Future work will extend this system to characterization of both doped UO 2 and other relevant microstructural modifications that can also be measured using small-scale cantilever beam testing. Comparison of datasets collected using both methods will allow the overall applicability of small-scale techniques to be assessed and provide confidence or bounds on their use for irradiated fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Y-12 Groundwater Protection Program Monitoring Well Inspection and Maintenance Plan

This plan describes the systematic approach for: inspecting the physical condition of monitoring wells at Y-12, determining maintenance needs that extend the life of a well, and identifying those wells that no longer meet acceptable monitoring well design or well construction standards and require plugging and abandonment. The inspection and maintenance of groundwater monitoring wells is one of the primary management strategies of the Y-12 Groundwater Protection Program (GWPP) Management Plan, that is, the “proactive stewardship of the extensive monitoring well network at Y-12" (Consolidated Nuclear Security, L.L.C. [CNS], 2018). Effective stewardship, and a program of routine inspections of the physical condition of each monitoring well, ensures that representative water-quality samples and hydrologic data are obtained from the well network and protects the subsurface environment. In accordance with the Y-12 GWPP Monitoring Optimization Plan (MOP) for Groundwater Monitoring Wells at the Y-12 National Security Complex, Oak Ridge, Tennessee (CNS, 2017), the status designation (active or inactive) for each well determines the scope and extent of well inspections and maintenance activities. This plan, in conjunction with the above document, formalizes the GWPP approach to focus available resources on monitoring wells which provide the most useful data, and for that reason the GWPP inspects and performs maintenance on the wells sampled by the GWPP. This plan applies to groundwater monitoring wells installed at Y-12 and the related waste management facilities located within the three hydrogeologic regimes: (1) the Bear Creek Hydrogeologic Regime (Bear Creek Regime), (2) the Upper East Fork Poplar Creek Hydrogeologic Regime (East Fork Regime), and (3) the Chestnut Ridge Hydrogeologic Regime (Chestnut Ridge Regime). The Bear Creek Regime encompasses the section of Bear Creek Valley (BCV) immediately west of Y-12. The East Fork Regime encompasses most of the Y-12 process, operations, and support facilities in BCV west of Scarboro Road. The Chestnut Ridge Regime is directly south of Y-12 and encompasses a section of Chestnut Ridge that is bounded to the west by a surface drainage feature (Dunaway Branch, located immediately west of Industrial Landfill II) and by Scarboro Road to the east. The GWPP maintains an extensive database of geographic and construction details and related information for the monitoring wells in each hydrogeologic regime in the Updated Subsurface Database for Bear Creek Valley, Chestnut Ridge, and Parts of Bethel Valley on the U.S. DOE Oak Ridge Reservation (CNS, 2019). A detailed description of the hydrogeologic framework at Y-12 can be found in the GWPP Management Plan (CNS, 2018).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

The Journal of Open Source Software (JOSS): Bringing Open-Source Software Practices to the Scholarly Publishing Community for Authors, Reviewers, Editors, and Publishers

Open-source software (OSS) is a critical component of open science, but contributions to the OSS ecosystem are systematically undervalued in the current academic system. The Journal of Open Source Software (JOSS) contributes to addressing this by providing a venue (that is itself free, diamond open access, and all open-source, built in a layered structure using widely available elements/services of the scholarly publishing ecosystem) for publishing OSS, run in the style of OSS itself. A particularly distinctive element of JOSS is that it uses open peer review in a collaborative, iterative format, unlike most publishers. Additionally, all the components of the process—from the reviews to the papers to the software that is the subject of the papers to the software that the journal runs—are open. We describe JOSS’s history and its peer review process using an editorial bot, and we present statistics gathered from JOSS’s public review history on GitHub showing an increasing number of peer reviewed papers each year. We discuss the new JOSSCast and use it as a data source to understand reasons why interviewed authors decided to publish in JOSS. JOSS’s process differs significantly from traditional journals, which has impeded JOSS’s inclusion in indexing services such as Web of Science. In turn, this discourages researchers within certain academic systems, such as Italy’s, which emphasize the importance of Web of Science and/or Scopus indexing for grant applications and promotions. JOSS is a fully diamond open-access journal with a cost of around US$\$$5 per paper for the 401 papers published in 2023. The scalability of running JOSS with volunteers and financing JOSS with grants and donations is discussed.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

ACCESS and LRG-BEASTS: A Precise New Optical Transmission Spectrum of the Ultrahot Jupiter WASP-103b

We present a new ground-based optical transmission spectrum of the ultrahot Jupiter WASP-103b (T{sub eq}=2484 K). Our transmission spectrum is the result of combining five new transits from the ACCESS survey and two new transits from the LRG-BEASTS survey with a reanalysis of three archival Gemini/GMOS transits and one VLT/FORS2 transit. Our combined 11-transit transmission spectrum covers a wavelength range of 3900–9450 Å with a median uncertainty in the transit depth of 148 parts per million, which is less than one atmospheric scale height of the planet. In our retrieval analysis of WASP-103b’s combined optical and infrared transmission spectrum, we find strong evidence for unocculted bright regions (4.3σ) and weak evidence for H{sub 2}O (1.9σ), HCN (1.7σ), and TiO (2.1σ), which could be responsible for WASP-103b’s observed temperature inversion. Our optical transmission spectrum shows significant structure that is in excellent agreement with the extensively studied ultrahot Jupiter WASP-121b, for which the presence of VO has been inferred. For WASP-103b, we find that VO can only provide a reasonable fit to the data if its abundance is implausibly high and we do not account for stellar activity. Our results highlight the precision that can be achieved by ground-based observations and the impacts that stellar activity from F-type stars can have on the interpretation of exoplanet transmission spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Tritium Transport Phenomena in Molten-Salt Reactors

In this work, we review phenomena relevant to tritium transport in molten-salt reactors, which produce tritium from lithium and beryllium salts at significantly higher levels than other reactor types. Modeling of such phenomena began following MSRE operations, and these early models attempted to predict measured tritium distributions in the MSRE, accounting for turbulent mass-transport processes (using established heat transfer correlations), permeation through a variety of metal structures such as heat exchanger tubes, and transport to and from bubbles introduced into the salt by gas sparging. The models reasonably reproduced the MSRE data, but did so best when the permeability of structures was reduced by about a factor of 1,000. This issue does not appear to have been conclusively resolved, and all of the more recent attempts to model tritium transport in molten salts appear to make use of the same methodology. MSRE remains, however, essentially our only source of integral tritium transport data relevant to MSRs. Here, we generalize the MSRE approach to permeation in order to include potential rate-limiting effects at interfaces, as well the effects of added hydrogen. Appropriately non-dimensionalized, this system of equations identifies two dimensionless numbers whose relative values clearly delineate the conditions under which mass transport, surface effects, permeation, and hydrogen swamping are expected to become rate-limiting. We also describe the preliminary conceptual design of a forced convection FLiBe loop, into which tritium would be introduced for the purpose of providing validation data for such a model. The primary purpose of this is to investigate the coupled transport phenomena described above and identify those that are rate-limiting in MSRs. Additional test section configurations are described that would address other transport phenomena relevant to MSRs, including bubbly flows and graphite interactions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Evaluation of Thermal Scattering Law for U 3 Si 2 Using Temperature-Dependent Phonon Density of States

The thermal scattering law for uranium silicide, a candidate material for high-density nuclear fuel, was evaluated from the temperature-dependent phonon density of states obtained using the quasi-harmonic approximation. For uranium silicide model systems of various volumes near the equilibrium volume, Hellmann-Feynman forces were calculated by performing ab initio lattice dynamics simulations based on density functional theory. Subsequently, the quasi-harmonic approximation was applied by interpolating the results of the harmonic approximation for each volume system. As a sensitivity test, the phonon density of states was calculated for the structures with temperature-dependent volumes at 298 K and 1000 K, obtained by the quasi-harmonic approximation, and the corresponding thermal neutron scattering cross section was evaluated. The temperature-dependent volume and heat capacity of uranium silicide obtained by the quasi-harmonic approximation showed reasonable agreement with experimental data while lattice thermal expansion showed deviation from experimental observations. Thermal scattering cross sections evaluated from 0 K and temperature-dependent phonon density of states exhibited differences of up to 4.1% at 1000 K. This study examines the impact of temperature on the thermal scattering law, employing ab initio lattice dynamics simulations through the quasi-harmonic approximation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

The Onset of Nucleate Boiling Prediction in a Mini Channel with the Eulerian Multiphase Flow

The prediction of boiling incipience is a critical issue for a reactor. Vapor lock causes operating instability and undesirable temperature rise, especially for small channels. This study uses the Eulerian multiphase flow boiling model to predict the onset of nucleate boiling in a millimeter scale rectangular channel. Two wall boiling models, namely the RPI (Rensselaer Polytechnic Institute) and the non-equilibrium sub cooled model are applied. Computational fluid dynamics is employed for this study to investigate the impact of operating conditions like liquid flow rate, operating pressure, heat flux, velocity profile, turbulence model, and inlet liquid temperature. Here, the effect of fundamental boiling parameters on the surface wall temperature and vapor volume fraction is also studied. The parameters under consideration are the bubble departure diameter, bubble departure frequency, nucleate site density, quenching time period, and interface heat transfer coefficients. A series of CFD calculations is conducted by varying the considered variables systematically in a wide range of flow conditions covering laminar, transition, and turbulent flows. The sub-component heat fluxes like the liquid convective, the vapor convective, the evaporative, and the quenching terms are monitored to infer the boiling dynamics in the transition region from the single-phase flow to the nucleate boiling zone. It is found that the CFD approach to detecting the boiling incipience point agrees reasonably with available experimental data. However, its limitations, like inaccuracy for lower flow rates and early transition to boiling flow, are also noticed due to the nature of the considered RPI model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Modeling light signals using data from the first pulsed neutron source program at the DUNE vertical drift ColdBox test facility at the CERN Neutrino Platform

In this paper, we present a first quantitative test of detected light signals produced in a pulsed neutron source run in a small vertical drift LArTPC at the CERN Neutrino Platform ColdBox test facility. The ColdBox cryostat, detectors, neutron sources, and particle interactions are modeled and simulated using Fluka. We demonstrate the ability to identify the contribution from neutron interactions using X-ARAPUCA photodetectors, and show first comparisons of data to simulation, which indicate reasonable agreement. A time constant is also fitted from the neutron-beam-off light signal spectrum and found consistent between data and simulation. Several important systematic effects are discussed and serve as guides for future runs at larger LArTPCs.

Detector modelling and simulations I (interaction ↗

DOE OSTI2024

First detailed calculation of atmospheric neutrino foregrounds to the diffuse supernova neutrino background in Super-Kamiokande

The diffuse supernova neutrino background (DSNB)—a probe of the core-collapse mechanism and the cosmic star-formation history—has not been detected, but its discovery may be imminent. A significant obstacle for DSNB detection in Super-Kamiokande (Super-K) is detector backgrounds, especially due to atmospheric neutrinos (more precisely, these are foregrounds), which are not sufficiently understood. We perform the first detailed theoretical calculations of these foregrounds in the range 16–90 MeV in detected electron energy, taking into account several physical and detector effects, quantifying uncertainties, and comparing our predictions to the 15.9 live time years of pre-gadolinium data from Super-K stages I–IV. We show that our modeling reasonably reproduces this low-energy data as well as the usual high-energy atmospheric-neutrino data. To accelerate progress on detecting the DSNB, we outline key actions to be taken in future theoretical and experimental work. In a forthcoming paper, we use our modeling to detail how low-energy atmospheric-neutrino events register in Super-K and suggest new cuts to reduce their impact. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Characterization of vacuum conductance in commercially available (sintered) and additively manufactured porous structures

This report documents the work performed in characterizing the vacuum conductance of porous structures made by conventional sintering (purchased as commercially available products from Mott Corporation ranging from 20 to 100 media grade) and additive manufacturing (powder bed fusion). The additively manufactured structures described in this report were originally intended to be the first iteration of several in an effort to produce desirable conductance characteristics. While resources were not available to link the experimental results to a modeling effort to better understand why certain characteristics were observed, the author hopes that this report may provide a useful set of data for future use, especially as sintered porous structures are not uncommonly procured from Mott corporation for research and development purposes. For that reason, all of the raw data is tabulated in the Appendix: it is possible to reproduce all of the figures shown in this report independently. For a quick order-of magnitude scan of the conductances, refer to Figures 5, 6, 8 and 9.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Modeling Subsurface Explosions Recorded on a Distributed Fiber Optic Sensor

Fiber optic distributed acoustic sensors (DAS) are becoming a widely used tool for seismic sensing. Here we examine recordings of two subsurface chemical explosions, DAG-1 and DAG-3, each of which was about one metric ton (TNT equivalent), that were recorded from a helical fiber installed in two boreholes 80 m away from the source location. Several clear phases including the initial P wave, a weak S wave, and a surface reflected P wave are observed on the helical DAS data. We estimate a velocity model using arrival times measured from the fiber. The DAS waveform data were compared with colocated accelerometers at specific depths in both frequency and time domains. Furthermore, the spectra of the DAS data matched spectra estimated from the accelerometer records. Comparisons of observed waveform shape between the accelerometer records and the fiber measurements (strain-rate) show reasonable agreement except for the data near the event depth. The DAS data and the accelerometer agreed in relative amplitudes but we had difficulties in matching absolute amplitudes, possibly due to errors in metadata. Synthetic strain-rate waveforms were calculated using a 2D wavenumber algorithm and matched the waveform shape and relative amplitudes. In general, DAS is effective at recording strong ground motions at high spatial density. Comparison of the synthetic seismograms with observed data indicate that the waveforms are not consistent with a pure isotropic explosion source and that the observed S waves originate from very near the source region.

58 GEOSCIENCES↗

DOE OSTI2022

Are Terrestrial Biosphere Models Fit for Simulating the Global Land Carbon Sink?

The Global Carbon Project estimates that the terrestrial biosphere has absorbed about one-third of anthropogenic CO 2 emissions during the 1959–2019 period. This sink-estimate is produced by an ensemble of terrestrial biosphere models and is consistent with the land uptake inferred from the residual of emissions and ocean uptake. The purpose of our study is to understand how well terrestrial biosphere models reproduce the processes that drive the terrestrial carbon sink. One challenge is to decide what level of agreement between model output and observation-based reference data is adequate considering that reference data are prone to uncertainties. To define such a level of agreement, we compute benchmark scores that quantify the similarity between independently derived reference data sets using multiple statistical metrics. Models are considered to perform well if their model scores reach benchmark scores. Our results show that reference data can differ considerably, causing benchmark scores to be low. Model scores are often of similar magnitude as benchmark scores, implying that model performance is reasonable given how different reference data are. While model performance is encouraging, ample potential for improvements remains, including a reduction in a positive leaf area index bias, improved representations of processes that govern soil organic carbon in high latitudes, and an assessment of causes that drive the inter-model spread of gross primary productivity in boreal regions and humid tropics. The success of future model development will increasingly depend on our capacity to reduce and account for observational uncertainties.

58 GEOSCIENCES↗

DOE OSTI2024

Development and Experimental Validation of a Heat Transfer Model for Spilled Molten Salt Pools

A spill of radionuclide-bearing molten salt is one of the major postulated events that needs to be analyzed for liquid fluorine salt-cooled high-temperature reactor (FHR) or molten salt reactor licensing purposes. In this postulated event, radioactive source term materials (RSTMs) in the molten salt are discharged from the reactor vessel to the reactor building. The release of RSTMs from the spilled salt pool to the gas space in the reactor building is expected to be controlled by the cooling behavior of the spilled salt, including the growth and shrinkage of the solid crust on the surface of the spilled salt pool. This paper presents a simulation model for spilled salt pool heat transfer and validation efforts. The validation data come from two molten salt spill tests that were performed recently: the PELE2 test by the Rapid Experimental Laboratory of Kairos Power LLC (KP) and the Argonne salt cooling test conducted by Argonne National Laboratory. The former was a large-scale test involving kilograms of molten spilled FLiNaK salt, and the latter was a relatively smaller-scale test targeting various processes associated with a salt spill event. Both tests generated valuable data sets that can be used to assess salt cooling and validate evaluation models. This paper provides a new one-dimensional model that can simulate the cooling process of a spilled salt pool as well as the thermal responses of heat structures, such as the stainless steel liner and the concrete below the salt. The model has been implemented as part of KP-SAM code, which is a branch of the systems code SAM specific to KP FHR. In conclusion, the simulation results of the model are compared with the data of the PELE2 and Argonne tests, and reasonable agreements are observed between the model and test data.

heat transfer model↗

DOE OSTI2024

MemFriend: Understanding Memory Performance with Spatial-Temporal Affinity

In HPC applications, memory access behavior is one of the main factors affecting performance. Improving an application’s memory access behavior involves optimizing data layout and/or restructuring code, and requires studying spatial-temporal data locality. Existing data locality analyses focus on single-location metrics and are restricted to evaluating temporal locality. We introduce spatial-temporal affinity metrics that quantify temporal access proximity, forward access correlation, and nearby access correlation between pairs of memory locations. We describe methods for distinguishing between potential vs. realized affinity and for reasoning about affinity at multiple resolutions (3D, 2D, 1D). Finally, we construct spatial-temporal affinity signatures that classify memory behavior and that be used to reason about changes in software (data relayout, code refactoring) or hardware (caching, prefetching). We describe methods for signature visualization, interpretation, and quantitative comparison of signatures. We evaluate our methodology using applications with variants that contrast data structures, data layouts and algorithms. We show that spatial-temporal affinity analysis provides novel insights and enables predictive reasoning about application performance when contrasted with reuse distance analysis.

Suriyakumar, Yasodhadevi↗

DOE OSTI2022

Instantiation of HCML Demonstrating Bayesian Predictive Modeling for Attentional Control

The research team developed models of Attentional Control (AC) that are unique to existing modeling approaches in the literature. The goal was to enable the research team to (1) make predictions about AC and human performance in real-world scenarios and (2) to make predictions about individual characteristics based on human data. First, the team developed a proof-of-concept approach for representing an experimental design and human subjects data in a Bayesian model, then demonstrated an ability to draw inferences about conditions of interest relevant to real-world scenarios. Ultimately, this effort was successful, and we were able to make reasonable (meaning supported by behavioral data) inferences about conditions of interest to develop a risk model for AC (where risk is defined as a mismatch between AC and attentional demand). The team additionally defined a path forward for a human-constrained machine learning (HCML) approach to make predictions about an individual's state based on performance data. The effort represents a successful first step in both modeling efforts and serves as a basis for future work activities. Numerous opportunities for future work have been defined.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Search for 2p2h Interactions in the NOνA Near Detector

The physics of 2p2h interactions and their contribution to the NO$\nu$A near detector data are not fully understood. This study attempts to shed some light on these interactions and the accuracy of the models used to simulate them through a search for a specific 2p2h interaction in the NO$\nu$A near detector. By performing an event selection algorithm based on particle identifier algorithms run over reconstructed data, a signal region is created to minimize the background while maximizing the number of 2p2h events where a muon neutrino interacts with a neutron and a proton coupled by a meson exchange current and produces two protons and one muon. In the signal region, separation is found between the signal events and the background in plots of the angles between the protons and the muon. Although a full statistical analysis is not completed in this study, comparing the angle plots for simulation and data shows that the model used to simulate the events reasonably approximates reality and that the near detector data likely includes signal events. Signal events are also identified in event displays, further indicating that there is some contribution of the signal to the overall NO$\nu$A near detector data.

Gable, Kyle↗