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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Eulerian three-fluid flow framework for the study of fuel dispersal behavior under loss-of-coolant accident conditions

As the nuclear industry explores new fuel designs to accommodate increased burnup, studying fuel behavior during loss-of-coolant accidents is essential for ensuring the safe operation of light-water reactors. Here, this study presents a computational model to simulate the intricate three-phase flow dynamics of fuel dispersal following cladding breach, where solid fuel particles and carrier fission gases interact with the surrounding liquid or gas medium. The model utilizes a Eulerian three-fluid framework to depict the phase interaction within interpenetrating continua, treating fragmented fuel as granular material. Closure relationships for bulk-flow properties of the solid phase and detailed interfacial exchange terms in high-temperature, high-speed gas-solid-liquid flow scenarios are proposed. The model was validated using adiabatic experimental results in the literature, focusing on characterizing fuel dispersal behavior during loss-of-coolant accidents conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched probability density functions reported in experimental studies. Key highlights of this study include the theoretical description of a coupled three-phase flow with phase change, interpretation of the high-pressure boundary conditions and insights into the transient behavior of gas-solid-liquid phase dynamics during a simulated high-speed dispersal event.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Advancing Fusion with Machine Learning Research Needs Workshop Report

Abstract Machine learning and artificial intelligence (ML/AI) methods have been used successfully in recent years to solve problems in many areas, including image recognition, unsupervised and supervised classification, game-playing, system identification and prediction, and autonomous vehicle control. Data-driven machine learning methods have also been applied to fusion energy research for over 2 decades, including significant advances in the areas of disruption prediction, surrogate model generation, and experimental planning. The advent of powerful and dedicated computers specialized for large-scale parallel computation, as well as advances in statistical inference algorithms, have greatly enhanced the capabilities of these computational approaches to extract scientific knowledge and bridge gaps between theoretical models and practical implementations. Large-scale commercial success of various ML/AI applications in recent years, including robotics, industrial processes, online image recognition, financial system prediction, and autonomous vehicles, have further demonstrated the potential for data-driven methods to produce dramatic transformations in many fields. These advances, along with the urgency of need to bridge key gaps in knowledge for design and operation of reactors such as ITER, have driven planned expansion of efforts in ML/AI within the US government and around the world. The Department of Energy (DOE) Office of Science programs in Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) have organized several activities to identify best strategies and approaches for applying ML/AI methods to fusion energy research. This paper describes the results of a joint FES/ASCR DOE-sponsored Research Needs Workshop on Advancing Fusion with Machine Learning, held April 30–May 2, 2019, in Gaithersburg, MD (full report available at https://science.osti.gov/-/media/fes/pdf/workshop-reports/FES_ASCR_Machine_Learning_Report.pdf ). The workshop drew on broad representation from both FES and ASCR scientific communities, and identified seven Priority Research Opportunities (PRO’s) with high potential for advancing fusion energy. In addition to the PRO topics themselves, the workshop identified research guidelines to maximize the effectiveness of ML/AI methods in fusion energy science, which include focusing on uncertainty quantification, methods for quantifying regions of validity of models and algorithms, and applying highly integrated teams of ML/AI mathematicians, computer scientists, and fusion energy scientists with domain expertise in the relevant areas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Impact of Plate Thickness and Joint Geometry on Residual Stresses in 347H Stainless Steel Welds

Weldments of 347H stainless steel are potentially susceptible to stress relaxation cracking at elevated service temperatures. Mitigation of stress relaxation cracking susceptibility within a multipass weld requires a good understanding of welding practices and manufacturing techniques to control high tensile residual stresses. Here in this work, the dependence of residual stress distribution in 347H stainless steel on base plate thickness, joint geometry design, and preheating condition was systematically investigated by using three-dimensional finite element models. The finite element models were validated through good agreement between neutron diffraction measurements and calculated elastic strains. The single-V-groove welds with and without a preheating step all produced similar peak von Mises residual stresses, above 450 MPa, within both the fusion zone and heat-affected zone (HAZ). In plates thicker than 0.5 in. (12.7 mm), high tensile residual stress could be observed in a relatively large area, from the middle of the plate thickness to underneath the top surface. A double-V groove shifted the high tensile stress area to the middle thickness of the weld. A single-J-groove weld was able to confine the residual stress to a very small region near the middle thickness within the fusion zone and suppressed the von Mises residual stress within the HAZ to below 400 MPa.

14 SOLAR ENERGY↗
DOE OSTI2021

Regal Beloit Final Technical Report

The original project proposal submitted from NovaTorque Inc (NovaTorque) in 2016 was to improve the existing motor with 95% efficiency by reducing the losses by 21% to achieve 96%. A few months after the proposal was submitted, NovaTorque lost funding and went out of business. The assets of NovaTorque were then acquired by Regal Beloit Corporation (“Regal Beloit” or “Regal”). When the NovaTorque proposal was selected, the project was transferred to Regal Beloit. Once we had production samples from the new Regal production line, they were tested at the Regal Beloit test lab in Wausau, WI. The original NovaTorque motor had an efficiency of 95%, but when the technology was transferred to Regal Beloit, there were multiple manufacturing improvements made, even though the basic electromagnetic design did not change. The test results in Wausau showed that the motors made at the Regal Beloit plant had an efficiency of 96%. Since the goal of the project was to reduce the losses by 21%, a new efficiency target of 96.8% became the project objective. In the first budget period, motors were tested to get the baseline performance. We then used FEA modeling with ANSYS Maxwell to model the existing motor to get correlation between the FEA simulations and the actual test results. Once the model was validated, we evaluated some changes that could be made to the stator to reduce the losses and improve efficiency without changing the rotor or stator housing, keeping the modifications easy to implement. The changes were primarily in the area of making the stator axially shorter and adding Soft Magnetic Composite (SMC) tooth tips. In the second budget period, we proceeded to design and build the new stator that was identified above and identified additional improvements in the process that included a stator machining modification and the use of rectangular wire. When we actually built the motor, the choice of rectangular wire turned out to be a problem. The wire was made by squishing round wire to get the rectangular shape, which caused work hardening, making the wire too stiff to make the desired coils. We shifted to annealed square wire which was better, but we still could not maintain the proper coil envelope. The result was that we had reduced cross section area for stator laminations. We also had to have a radial offset resulting in a radial misalignment between the stator and rotor because of the oversized coils. After the motor was completed, it was shipped to Texas A&M University for testing. With the loss of flux from these issues, the measured motor efficiency was only 96.3%. The primary focus of this motor was to make sure our FEA simulation model predicted the measured losses and overall efficiency, this we moved on to the FEA simulation. The FEA simulations of the motor “as built” with misalignments had good correlation with the test results, so the next step was to use that model to optimize the design of the motor for a final build. This time we considered changes to the stator and rotor and also minor changes to the housing diameter. In the third budget period, we did the detailed design and construction of the final prototypes. The final prototypes had a slight increase in the stator diameter to fit in a standard Regal Beloit housing. We shortened the stator and use more layers of wire in the coils. We also increased the cone angle of the rotor and stator from the original 110 degrees to 130 degrees to get some additional efficiency and optimized the stator cross section. The predicted efficiency from the FEA simulations was 96.9%. When completed, the motors were tested. We were a little short of reaching our target efficiency goal of 96.8%. We were only able to get to 96.7% efficiency. While it may be possible with additional iterations in designs and future builds to gain that additional 0.1%, we believe that we are close to the best we can achieve from a practical viewpoint, and additional iterations would be more work than the potential gains would be worth. No other motor in this class can even reach the 96% that we started with.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Validation of Continuous-Energy ENDF/B-VIII.0 16 O, 56 Fe, and 63,65 Cu Cross Sections for Nuclear Criticality Safety Applications

Recently completed cross-section evaluations sponsored in part by the Nuclear Criticality Safety Program were incorporated into the 2018 release of the ENDF/B-VIII.0 cross-section library. Evaluated isotopes of interest to the nuclear data and criticality safety community include 16 O, 56 Fe, and 63,65 Cu. For performance validation, benchmark models defined in the International Criticality Safety Benchmark Evaluation Project Handbook were selected based on energy-integrated k eff sensitivities to total cross sections of interest and compared with experimental values. Of the 102 benchmark configurations that were utilized, 63 are sensitive to 16 O, 32 sensitive to 63,65 Cu, and 25 sensitive to 56 Fe. Selected benchmarks were modeled in SCALE 6.2.3 Criticality Safety Analysis Sequence (CSAS) continuous-energy Monte Carlo k eff calculations with ENDF/B-VII.1, with a hybrid ENDF/B-VII.1 with ENDF/B-VIII.0 data substituted for individual isotopes of interest, and with ENDF/B-VIII.0. ENDF/B-VIII.0 showed improved agreement with experimental k eff for 56 Fe, 63 Cu, elemental copper, and full library substitution while producing lessened agreement for 16 O and 65 Cu. Furthermore, with full library and isotope-specific ENDF/B-VIII.0 performance, a best-case ENDF library was formed by excluding underperforming isotopes’ ENDF/B-VIII.0 data, reverting 16 O and 65 Cu cross sections to ENDF/B-VII.1. This resulted in the average relative deviation between calculated and experimental data improving from 1.45σ for the ENDF/B-VIII.0 library to 1.32σ for the best-case library, relative to benchmark uncertainty.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Effect of particle characteristics, kinetics and transport phenomena on the prediction of particle mass loss and products yields during biomass fast pyrolysis

Here a low computational cost model for the pyrolysis of biomass anisotropic particles was used to study the effect of thermal conductivity of the particle, CRECK kinetic scheme implementation, intraparticle secondary reactions, heats of reaction, and advection on particle conversion prediction. The model considers a shrinking anisotropic cylindrical particle with biomass pseudo-components, the appearance of liquid intermediates, intra-particle mass and heat transport and secondary reactions of volatiles. The model was validated against oak and birchwood single particle experiments. More accurate predictions for mass loss evolution are found when considering the change of the particle thermal conductivity anisotropy with conversion and the temperature dependency of the thermal conductivities of the biomass and the gas phase, compared to ignoring these phenomena. The CRECK biomass pyrolysis reaction scheme provides insights into the effect of biomass composition on the evolution of the liquid intermediate phase allowing future studies about the presence of heavy compounds in the bio-oil and other phenomena such as aerosol ejection. Secondary intraparticle vapor phase reactions showed a negligible effect in volatiles conversion while heterogeneous reactions slightly overestimate its conversion. Heats of reaction and product advection are important for accurate prediction of particle mass loss.

09 BIOMASS FUELS↗
DOE OSTI2022

Time-dependent THMC properties and microstructural evolution of damaged rocks in excavation damage zone

Modeling coupled thermo-hydro-mechanical-chemical (THMC) processes in host rocks near high-level nuclear waste (HLW) repositories at various time scales is an extremely challenging task. The current study integrates experimental, theoretical, and numerical methods in assessing the evolution of excavation damage zone (EDZ) over time and its implication on the long-term migration of hazardous species. Argillite and rock salt and are the focus of this study. The first part of the report presents a novel time-dependent directional microcrack damage theory for generic brittle rocks. It features detailed statistical description of the microcracks within a damaged solid, permitting a direct upscaling of microscale processes such as crack growth kinetics, crack closure/opening, sliding friction to explain the macroscopic creep, nonlinear elasticity, shear dilation, and loading-unloading hysteresis. This provides a basic platform for describing the anisotropic mechanical and transport properties of damaged rocks during excavation and subsequent THMC loadings. The model is validated and numerically implemented to Finite Element (FE) package ABAQUS through the user-defined material (UMAT) interface and have demonstrated great potential in resolving the time-dependent and anisotropic evolution of damage in the EDZ. The second part of the report presents a multi-scale experimental effort in characterizing the thermal, hydraulic, and mechanical properties of Mancos shale and Avery Island salt. For the Mancos shale, triaxial compression tests are performed at different confining pressures and temperatures to probe its thermomechanical properties relevant to HLW repositories. The obtained stress-strain data are interpreted using the proposed directional damage theory. Post-test specimens are subjected to gas permeability tests to reveal the correlation between permeability and the degree of microcracking. At microscale, temperature-controlled nanoindentation tests are performed and found a linear correlation between fracture toughness and elastic modulus from 25°C to 300°C. For Avery Island salt, we have designed and manufactured a novel relative-humidity controlled uniaxial creep device. Long-term creep tests at low stresses (< 5 MPa) are performed at different levels of relative humidity (RH). Besides confirming the much higher creep rates as one would expect through extrapolating the high-stress creep data, the results reveal that the steady-state creep rate of rock salt is strongly dependent on the ambient RH, an aspect that is often neglected in the literature. Both behaviors can be attributed to the pressure-solution creep mechanism which dominates at low stress and high RH levels. The third part of the report explores a set of numerical strategies in modeling the THMC behavior of porous geomaterials. A fully implicit, monolithic FE solution that can flexibly interface with different material models and coupling mechanisms for THMC problems is developed and verified through the ABAQUS user-defined element (UEL) interface. The scheme is used to study the THM response of a hypothetical HLW storage site with reference to an existing in-situ heater test. Strategies for integrating the UEL and the microcrack UMAT are suggested. Another numerical endeavor of this study is to implement a higher-order asymptotic homogenization method to account for the heterogeneous porous structures. The same method is then extended to perform microstructure-informed thermo-mechanical modeling of generalized continua. The above outcomes of this project provide a strong thrust towards enhancing the fundamental understanding and modeling capability of the long-term evolution of host rocks in EDZ, thus helping achieve the design goal of 1-million-year isolation of high-level nuclear wastes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Large-Eddy Simulation Study of Flow and Combustion Dynamics in a Full-Scale Hydrogen–Air Rotating Detonation Combustor-Stator Integrated System

In the present work, a first-of-its-kind three-dimensional (3D) large-eddy simulation (LES) study is conducted to numerically investigate the combustion dynamics as well as aero-thermal phenomena in a full-scale nonpremixed hydrogen–air rotating detonation engine (RDE) (with a diverging-shaped lower-end wall), when integrated with nozzle guide vanes (NGV) acting as the turbine stator. The wall-modeled LES framework incorporates hydrogen–air detailed chemical kinetics and adaptive mesh refinement (AMR). A comparative analysis is carried out for two operating conditions with different fuel/air mass flow rates but global equivalence ratio of unity, and considering RDE configurations without and with stator. The LES model is validated against available experimental data for the low mass flux condition with respect to detonation wave speed/height, wave dynamics, and axial static pressure distribution. Numerical results indicate significant deflagrative combustion occurring in the fill region near the inner wall due to formation of recirculation zones in the injection near-field driven by the backward facing step. The leading detonation wave is found to be trailed by an azimuthal reflected-shock combustion (ARSC) wave, consistent with experimental observations, which consumes unburned vitiated reactants that leak through the main detonation wave. The main detonation wave characteristics, such as detonation wave speed/height and combustion efficiency, do not change appreciably with the presence of NGV. A novel combustion diagnostic technique based on chemical explosive mode analysis (CEMA) is employed to quantify the fraction of heat release occurring in the detonative mode versus deflagrative mode for the simulated conditions. The exit flow is found to be nearly fully subsonic and supersonic for the low and high mass flux conditions, respectively. Further analysis of the exit flow profiles shows that the presence of NGV renders the flow more axial and significantly impacts the exit Mach number and total pressure, while the total temperature shows negligible change. In addition, the low mass flux operating point, despite exhibiting more deflagrative losses within the combustor, yields overall lower pressure drop from plenum to exhaust, which is mainly attributed to lower pressure drop across the injectors. Lastly, the rotating detonation engine-nozzle guide vanes (RDE-NGV) configuration exhibits higher total pressure loss compared to rotating detonation engine (RDE) without stator across both the mass flux conditions. In conclusion, this study extends the state-of-the-art in numerical modeling of pressure gain combustion (PGC) systems by demonstrating high-fidelity 3D reacting LES of full-scale RDE-NGV systems relevant to RDE-turbine integration for stationary power generation.

Combustion↗
DOE OSTI2025

Experimental study of energy-dependent angular broadening of MeV electron beams for high-resolution imaging in thick samples

In scanning transmission electron microscopy (STEM), spatial resolution is primarily influenced by the projected size of the electron probe within the specimen. In thin samples, a large semi-convergence angle enables a tightly focused beam and sub-nanometer resolution. However, in thick specimens, resolution is fundamentally limited by transverse beam broadening from multiple large-angle scattering events—for example, a probe with 10 mrad angular divergence can broaden by ∼100 nm over a 10 μm path. Since this broadening scales inversely with beam energy, MeV-STEM offers a promising route for high-resolution imaging in thick materials. To quantitatively assess this effect, we performed high-precision measurements at UCLA’s PEGASUS beamline, characterizing beam divergence and intensity profiles for 3–8 MeV electrons transmitted through a wedged-silicon sample of varying thickness. Our results reconcile discrepancies among analytical models and validate Monte Carlo simulations. Here, we find that increasing beam energy from 3.0 to 5.8 MeV reduces angular broadening by a factor of 2.6, with diminishing returns observed at 7.6 MeV. These findings provide a quantitative framework for optimizing MeV-STEM parameters in high-resolution imaging of thick biological and microelectronic specimens, and for guiding beam energy selection in other advanced imaging modes beyond STEM.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In-situ imaging of flexure-induced fracture in tape-laminate composites using high-resolution X-ray computed tomography

Here, this study presents development of an in-situ flexure test for imaging progressive inter- and intralaminar fracture in tape-laminate composites using X-ray computed tomography (CT). The intent of this test is to provide detailed experimental observations of ply-level damage that can be used to validate existing, and develop new, progressive damage analysis (PDA) tools. The test consists of a vertically mounted specimen which is flexed using two eccentric compressive loads using an in-situ uniaxial load stage. The flexure specimen contains a starter notch mid-span which promotes initiation of composite failure within the X-ray field of view. Specimens with two different laminate stacking sequences were tested, imaged, analyzed. For a quasi-isotropic laminate with large angle changes between adjacent plies, there was near simultaneous growth of transverse cracks and delaminations below the midplane of the laminate. For a laminate with small angles between adjacent plies, there was extensive formation of transverse crack networks which penetrated the laminate thickness without delamination growth. In addition to imaging fracture, the X-ray CT data from both specimen types were used to quantify the variability in thickness and analyze the local orientation of individual plies. Overall, the proposed test and the image-data analysis methodology provided an important insight into the fracture processes in tape laminates and highlights the inherent ply-level geometrical variabilities that should be accounted for in PDA simulations.

42 ENGINEERING↗
DOE OSTI2023

Final Report on Development of Microwave Resonant Cavity Transducer for Fluid Flow Sensing: Development of Microwave Cavity Flow Meter for Advanced Reactor High Temperature Fluids

We are investigating a microwave resonant cavity transducer for flow sensing in the vessel of a high temperature fluid advanced reactor (AR), such as a molten salt cooled reactor (MSCR) or a sodium fast reactor (SFR). This transducer is a hollow metallic cylindrical cavity, with one of the flat walls of the cylinder flexible enough to undergo microscopic deflection due to dynamic fluid pressure. Membrane deflection leads to a shift in the microwave resonant frequency, which can be detected with a spectrum analyzer. We have developed a continuum electromechanics model of the microwave resonant cavity transducer performance. The deflection of the membrane is calculated using equations from the theory of plates and shells for deflection of radially constrained thin circular disk under uniform load. The microwave frequency shift is calculated using the equations from the microwave cavity perturbation theory. The transducer model was validated with proof-of-concept experimental data of water flow sensing with a Brass 360 right circular cylinder with 22.2mm diameter and 203µm thick wall. The cavity was excited through a subwavelength hole in TE 011 mode with resonant frequency f ≈ 17.8GHz. Subsequently, we have performed a preliminary proof-of-principle test of flow sensing in high temperature liquid sodium in environment. For this test, we have developed a cylindrical resonator with the same dimensions as for the Brass 360 cavity. The resonator for high temperature liquid sodium test was machined from stainless steel 316 and electroplated with silver on the interior surfaces. We have also developed and insertion probe consisting of a 50cm WR-42 brass waveguide enclosed in a protective SS316 tube. The cavity was excited through a subwavelength hole on the side of the wall of the cylinder in the TE 011 mode with resonant frequency f ≈ 17.8GHz. The liquid sodium setup consists of a cylindrical vessel with a center feed line, where a transducer inserted through the top cap of the vessel measures velocity of the impinging liquid jet. The sodium flow sensing study was performed in a liquid sodium vessel at 340°C temperature and ambient pressure. The flow rate was changed by varying sodium pump power, and a frequency shift of several hundred kHz was observed. The transducer was removed after 70 days of testing. No visual damage was observed, and the electromagnetic response remained the same. As a calibration experiment, we have assembled a water vessel with a center feed, and with dimensions similar to those of the liquid sodium setup. Water flow sensing was performed before and after liquid sodium test. The responses in both cases are similar and agree with COMSOL computer simulations. Because long-term (multi-year) experimental tests of transducer resilience to harsh environment are not practical, we have developed a probabilistic model of creep to estimate transducer resilience to the harsh environment. The probabilistic model considers diffusion creep under the condition of high temperature and low stress, where the stress and temperature are allowed to be random variables with Gaussian distributions. Using the probabilistic model, we estimate inelastic membrane deflections due to creep for several temperature ranges. We conclude that for temperatures less than 650°C, creep has negligible long-term effect on the transducer performance.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

A coupled equilibrium boundary layer model with stable water isotopes and its application to local water recycling

The contribution of evapotranspiration (ET) to regional precipitation, known as “local water recycling”, is a key process in the water cycle that can affect water management. However, the amount of planetary boundary layer (PBL) moisture that arises from ET is highly uncertain due to complex atmosphere and land surface conditions. In this study, an idealized two-layer equilibrium boundary layer model was coupled with a stable water isotope module including HDO and H 2 18 O to constrain PBL growing season water transport processes. The model was validated using turbulent heat fluxes and isotope ratios of water vapor (δ m ) and precipitation (δ P ) measured at a cropland site and a nearby tall tower in the Upper Midwest, United States. The results show that the PBL equilibrium features of δ m and δ P are well-constrained by thermal and moisture equilibrium in the PBL. For this study region, the summer values of rain evaporation fraction (f) and local water recycling ratio (LRR) are estimated to be 0.09 and 0.29 ± 0.12, respectively. The summer LRR values for the years 2006–2010 were 0.35, 0.36, 0.17, 0.29, and 0.29, respectively. The small value of LRR in 2008 corresponded to a drought condition with the lowest precipitation and second lowest ET among the five years. The summer magnitude of the amount effect is –2.8‰ (mm day –1 ) –1 and –0.8‰ (mm day –1 ) –1 for HDO and H 2 18 O, respectively. The local water recycling is identified as a significant factor influencing the continental isotope effect. Cropland has likely changed the regional LRR by –7.6 to 19.5% under different pre-agriculture land use scenarios. In conclusion, the feedback processes revealed here indicate that local water recycling is expected to be weakened under drought conditions, but it will be enhanced if irrigation is applied more intensely with more frequent drought events as the climate continues to warm.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A review of NEST models for liquid xenon and an exhaustive comparison with other approaches

This paper discusses the microphysical simulation of interactions in liquid xenon, the active detector medium in many leading rare-event searches for new physics, and describes experimental observables useful for understanding detector performance. The scintillation and ionization yield distributions for signal and background are presented using the Noble Element Simulation Technique (NEST), a toolkit based on experimental data and simple empirical formulas, which mimic previous microphysics modeling but are guided by data. The NEST models for light and charge production as a function of the particle type, energy, and electric field are reviewed, along with models for energy resolution and final pulse areas. NEST is compared with other models or sets of models and validated against real data, with several specific examples drawn from XENON, ZEPLIN, LUX, LZ, PandaX, and table-top experiments used for calibrations.

WIMPs↗
DOE OSTI2022

Crystal Prediction and Design of Tunable Light Emission in BTB–Based Metal–Organic Frameworks

Metal-organic frameworks (MOFs) have recently been shown to exhibit unique mechanisms of luminescence based on charge transfer between structural units in the framework. These MOFs have the potential to be structural tuned for targeted emission with little or no metal participation. Here a computationally led, material design and synthesis methodology is presented that elucidates the mechanisms of light emission in interpenetrated structures comprised of metal centers (M = In, Ga, InGa, InEu) and BTB (1,3,5-Tris(4-carboxyphenyl)benzene) linkers, forming unique luminescent M-BTB MOF frameworks. Gas phase and periodic electronic structure calculations indicate that the intensity of the emission and the wavelength are overwhelmingly controlled by a combination of the number of interacting stacked linkers and their interatomic spacings, respectively. In the MOF, the ionic radii of the metal centers primarily control the expansion or shrinkage of the linker stacking distances. Experimentally, multiple M-BTB-based MOFs are synthesized and their photoluminescence was tested. Experiments validated the modeling by confirming that shifts in the crystal structure result in variations in light emission. Through this material design method, the mechanisms of tuning luminescence properties in interpenetrated M-BTB MOFs have been identified and applied to the design of MOFs with specific wavelength emission based on their structure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Characterizing the seismic response of a molten salt nuclear reactor

Abstract One Generation IV nuclear reactor, which uses a fluoride salt as a coolant, graphite reflector blocks as a moderator, and circulating buoyant TRISO pebbles as fuel is at an advanced stage of development. To characterize the seismic behavior of components of this reactor, validate numerical models for analysis, and develop recommendations for design, a set of earthquake‐simulator experiments on a scaled model of the reactor vessel and its internals was executed on a six‐degree‐of‐freedom earthquake simulator. The model was seismically isolated at its base using two types of spherical sliding bearings. The scaled model involved representations of the prototype reactor vessel, core barrel, reflector blocks, coolant, and spherical fuel pebbles. The material and geometric properties of different test components were selected based on a dynamic similitude scaling analysis and an approximate length scale of 0.4. Four sets of three‐component earthquake motions were used as inputs for testing. Instrumentation on the test specimen recorded the dynamic responses of the outer vessel, core barrel, and reflector‐block assembly, the hydrodynamic responses (sloshing and hydrodynamic pressure) of the liquid coolant, pebble consolidation under earthquake shaking, and the behavior of the isolation systems. This paper describes the design of the experiments and presents key results from the tests. The dynamic responses of the outer vessel, core barrel, and the reflector blocks revealed that the components responded as a unit for the intense shaking used in the experiments. The sloshing response of the fluid in a thin annulus near the perimeter of the vessel was heavily damped. The change in the packing fraction of the pebble bed under repeated, intense 3D earthquake shaking was less than 3%. Seismically isolating the vessel substantially reduced demands on its internal components.

Engineering↗
DOE OSTI2020

Toward Validation of Toxicological Interpretation of Diffusive Gradients in Thin Films in Marine Waters Impacted by Copper

Determination of Mytilus galloprovincialis larvae median effect concentration (EC50), of Cu in coastal marine waters by diffusive gradient in thin-films (DGT), has been shown to effectively reduce the need to consider dissolved organic carbon (DOC) concentration and quality. West coast marine and estuarine organisms’ chronic toxicity test protocol was used to validate previously modelled protective effects, afforded to highly sensitive marine larvae by ligand competition, in five diverse site waters. The results demonstrate significant narrowing of toxicological endpoints, where EC50s ranged from 3.74 – 6.67 µg/L as CDGT Cu versus 8.76 – 26.8 µg/L as CuDISS over a DOC range of 0.74 – 3.11 mg/L. Additionally, DOC quality (characterized by fluorescence excitation and emission matrices) indicates that the heterogeneity of competing Cu binding ligands, in common marine waters, minimizes the need for class determinations toward explaining the degree of protection, when assumptions in criterion maximum concentration (CMC) setting are conservative. A CDGT Cu EC50 of 3.7 µg/L, and corresponding CMC CDGT Cu of 1.8 µg/L, for universal application by regulatory compliance-monitoring programs, are proposed as a superior approach toward both integration of dynamic water quality over effective exposure periods and quantification of biologically-relevant trace Cu speciation and are demonstrated by in situ data.

Diffusive Gradients in Thin-films, copper, seawate↗
DOE OSTI2021

Engineering integration in elementary science classrooms: Effects of disciplinary language scaffolds on English learners' content learning and engineering identity

Abstract Background Limited research examines the effects of integrated science and engineering (SE) instruction emphasizing disciplinary literacy and language activities on engineering identity and content understanding. Far fewer studies target English learners (ELs). Purpose The impact of an SE intervention on the development of science, engineering, and technology knowledge as well as engineering identity was examined. To address ELs' learning needs, the curricular design was built on a validated SE model by integrating (1) developmental, (2) language scaffolds, and (3) culturally based accommodations. Design/Method Separate analysis of variance examined the effects of the intervention on science, engineering, and technology knowledge as well as engineering identity. The relationship among engineering identity and content outcomes was also examined. ELs from kindergarten to second grade classrooms were randomly assigned to the integrated SE group or control group. Results Integrated SE instruction significantly increased ELs' science, engineering, and technology knowledge as well as a substantially developed engineering identity. Overall, ELs' engineering identity is associated with an increase in science, engineering, and technology content knowledge. However, second grade girls' identity development was not associated with learning measures. These correlations suggest the context of the engineering activity may have reinforced gendered stereotypes and reduced the effects for girls' engineering attitudes. Conclusions Integrated SE instruction emphasizing disciplinary literacy and cultural accommodations increases early elementary ELs' learning and engineering identity. Future studies should examine the unique effects of language scaffolds and cultural modifications on student learning and the impact of gender stereotypes on girls' engineering attitudes.

Aguirre‐Muñoz, Zenaida↗