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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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DOE OSTI2021

Modeling Summary of ASNF in DOE Sealed Standard Canisters

A pathway for road-ready and final disposition packaging configurations for the aluminum-clad spent nuclear fuel (ANSF) fuel dictates storage within helium backfilled sealed DOE standard canisters. The typical packaging configuration for the 15-foot DOE canisters places 10 advance test reactor (ATR) elements within a Type 1a basket, and three baskets are loaded within each DOE canister. During in-reactor operations and cooling pond storage conditions, oxyhydroxide layers form on the surface of the aluminum clad fuel. These layers produce hydrogen gas over time due to the fuel’s radiation field. As part of the packing procedure, the ATR fuel should be dried to remove any residual physio-/chemi- sorbed water bound to the surface. The results of this modeling will include results at fully saturated and fully dried conditions. In addition, fuels that are currently stored at the Savannah River Site were also studied for their potential for hydrogen and pressure build up. These two additional fuels modeled were the Missouri University Research Reactor (MURR) fuel, which is packaged in the same configuration as the ATR, but with a 10-foot-tall DOE standard canister. This was selected due to its relatively high decay heat compared to other DOE-managed ASNF. The second additional fuel studied with the modeling effort was the High Flux Isotope Reactor (HFIR) fuel. This fuel is modeled as two separate DOE canisters with the inner and outer annulus split for storage. The HFIR was selected for study due to its high aluminum cladding surface area. In the associated experimental work, Task 2 - Oxyhydroxide Layer Radiolytic Gas Generation Resolution, additional tests were completed in a helium environment, and updated G-values for the radiolytic production of hydrogen from the oxyhydroxide layers were provided. These values were 2.92 ×10 -4 µmol/J at 50% relative humidity and 4.12 ×10 -4 µmol/J at 100% relative humidity. These values are lower than the value for Argon that was used in prior modeling results. In addition, prior modeling results have been completed with the G-value applied to just the mass of the corrosion layer, and this has been updated to apply the G-value for hydrogen generation to the full mass of the fuel. These two effects combine to show much smaller pressure and hydrogen build up for the sealed canister model. For a nominal scenario of stored ATR fuel, after 50 years the model results give a 1.36 atm total pressure, 7% mole percent hydrogen, for the upper decay heat, 1.51 atm total pressure, 16% mole percent hydrogen, and for upper decay heat with undried fuel 2.6 atm total pressure, 15% mole percent hydrogen. For the MURR nominal case, the model results give 1.34 atm and 6% hydrogen, for upper decay heat this gives 1.41 atm total pressure with 10.8 % hydrogen, and for upper decay heat with undried fuel, this gives 2.38 atm total pressure with 9.9% hydrogen. The nominal scenario for HFIR fuel gives 1.39 atm total pressure with 9.9% hydrogen, the upper decay heat case gives 1.43 atm with 12.1% hydrogen, and the upper decay heat with undried fuel gives 2.17 atm total pressure with 11.9% hydrogen. These results confirm the ATR scenario bounds the other intact ASNF modeled here. No case modeled yields significant oxygen, and the lower decay heat cases for all fuels modeled have hydrogen concentrations that are under the 4% flammability limit after 50 years of storage. In addition, the modeled pressures for all cases are all significantly below the 500-psi limit for the DOE standard sealed canister.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Role of the Mobile Active Site Flap in IMP Dehydrogenase Inhibitor Binding

Inosine 5′-monophosphate dehydrogenase (IMPDH) is a promising antibiotic target. This enzyme catalyzes the NAD-dependent oxidation of inosine 5′-monophosphate (IMP) to xanthosine 5′-monophosphate (XMP), which is the rate-limiting step in guanine nucleotide biosynthesis. Bacterial IMPDH-specific inhibitors have been developed that bind to the NAD + site. These inhibitors display varied affinities to different bacterial IMPDHs that are not easily rationalized by X-ray crystal structures of enzyme–inhibitor complexes. Inspection of X-ray crystal structures of 25 enzyme–inhibitor complexes, including 10 newly described, suggested that a mobile active site flap may be a structural determinant of inhibitor potency. Saturation transfer difference NMR experiments also suggested that the flap may contact the inhibitors to varying extents in different IMPDHs. Flap residue Leu413 contacted some inhibitors but was not structured in the crystal structures of other inhibitor complexes. The substitution of Leu413 with Phe or Ala in Bacillus anthracis IMPDH had inhibitor-selective effects, suggesting residue 413 could be a structural determinant of affinity. Curiously, the Ala substitution increased the potency of most inhibitors, even those that contacted Leu413 in the crystal structures. Presteady-state and steady-state kinetics experiments showed that the Leu413Ala substitution had comparable effects on inhibitor binding to the noncovalent E·IMP complex and the covalent intermediate E-XMP*, suggesting that the flap had similar interactions in both complexes. These results demonstrate that contacts do not necessarily indicate favorable interactions, and poorly structured mobile regions should not be discounted when assessing binding determinants.

Conformation↗
DOE OSTI2025

An adaptive and stability-promoting layerwise training approach for sparse deep neural network architecture

This work presents a two-stage adaptive framework for progressively developing deep neural network (DNN) architectures that generalize well for a given training data set. In the first stage, a layerwise training approach is adopted where a new layer is added each time and trained independently by freezing parameters in the previous layers. We impose desirable structures on the DNN by employing manifold regularization, sparsity regularization, and physics-informed terms. We introduce a ε – δ – stability-promoting concept as a desirable property for a learning algorithm and show that employing manifold regularization yields a ε – δ stability-promoting algorithm. Further, we also derive the necessary conditions for the trainability of a newly added layer and investigate the training saturation problem. In the second stage of the algorithm (post-processing), a sequence of shallow networks is employed to extract information from the residual produced in the first stage, thereby improving the prediction accuracy. Numerical investigations on prototype regression and classification problems demonstrate that the proposed approach can outperform fully connected DNNs of the same size. Moreover, by equipping the physics-informed neural network (PINN) with the proposed adaptive architecture strategy to solve partial differential equations, we numerically show that adaptive PINNs not only are superior to standard PINNs but also produce interpretable hidden layers with provable stability. As a result, we also apply our architecture design strategy to solve inverse problems governed by elliptic partial differential equations.

42 ENGINEERING↗
DOE OSTI2021

Modeling of ATR fuel in DOE Standard Canisters with Helium Backfilled Condition

Road-ready and final disposition packaging configurations for the advanced test reactor (ATR) fuel dictates storage within helium backfilled sealed DOE standard canisters. These sealed canisters are intended for extened (>50 year) dry storage). The typical packaging configuration for the 15-foot DOE canisters places 10 ATR elements within a Type 1a basket, and three baskets are loaded within each DOE canister. During in-reactor operations and cooling pond storage conditions, oxyhydroxide layers form on the surface of the aluminum clad fuel. These layers produce hydrogen gas over time due to the fuel’s radiation field. As part of the packing procedure, the ATR fuel should be dried to remove any residual physio-/chemi- sorbed water from the surface. As testing to the effectiveness of the drying procedure is still underway, this modeling will include results at fully saturated and fully dried conditions. In previous modeling efforts, the G-value for the production of hydrogen from the oxyhydroxide layers was assumed to be in argon environments as measured by Task 2 - Oxyhydroxide Layer Radiolytic Gas Generation Resolution. Previous experimental testing showed differences in the hydrogen generated based on the gaseous environment. In the associated experimental work, Task 2 - Oxyhydroxide Layer Radiolytic Gas Generation Resolution, additional tests were completed in a helium environment, and updated G-values for the radiolytic production of hydrogen from the oxyhydroxide layers were provided. These values are 28% and 58% higher than values for argon. In addition, a change to the modeling of the oxyhydroxide radiolysis has been made from previous reports. This change assumes the dependency of the dose rate on the overall reaction rate is applied to the total weight of the sample, rather than to just the weight of the oxyhydroxide layer. This decreases the dependency of the radiolytic reaction on the thickness of the oxyhydroxide layer. For a nominal scenario of stored ATR fuel, assuming the chemi-/physio- sorbed water have been fully removed, the internal canister pressure increases to 1.61 atm over a 50 year period, with a hydrogen mole percentage of 21%. As in previous modeling, any oxygen present is in negligible amounts (<1 ppt). If a small amount residual air is present, nitric acid can form up to 1300 ppm. For a scenario with high fuel decay heat, the model shows internal pressure increasing to 2.1 atm, with 39.3 mole percentage of hydrogen. In a scenario where significant chemi-/physio- sorbed water is present within the corrosion layer, the nominal scenario shows a pressure increase to 2.54 atm, with 21.1 mole percent hydrogen. The high decay heat case shows a pressure increase to 3.18 atm with 39.9 mole percent hydrogen.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Laboratory Evaluation to Increase Effectiveness of Field-Scale Soil Flushing in the Hanford 100 Areas

This laboratory study was initiated to develop an improved technical understanding of the key controlling geochemical and physical processes of mobilizing residual Cr(VI) in Hanford sediments to provide increased effectiveness in soil flushing activities planned for Hanford 100 Areas. This was accomplished by (1) quantifying Cr mass, release rate, and surface phase changes as Cr is leached from different Hanford sediments; (2) maximizing Cr leaching during soil flushing by evaluating different leach solutions and leach strategies; and (3) minimizing leaching of remaining residual Cr after soil flushing ends. To quantify geochemical controls on Cr leaching from sediments, sequential liquid extractions were used to identify aqueous, adsorbed, and solid Cr surface phases (precipitates or Cr incorporated into other phases) before and after water-saturated and unsaturated leach experiments with pH 8 artificial groundwater and with other amendment solutions. Changes in the Cr release rate from sediments were also correlated to changes in Cr surface phases. During unsaturated infiltration, water advection occurs primarily through larger pores, with less movement through smaller grain layers leading to a slower release of Cr trapped in smaller pores next to smaller grains. To quantify these physical controls on Cr leaching from sediments, 10 ft high 1-D infiltration experiments were conducted at differing leach solution application rates, and Cr leaching during application and subsequent residual water flow was quantified. Qualitative 2-D experiments were also conducted to evaluate surfactant addition to increase flow in low-permeability zones. Cr-contaminated Hanford sediments from the 100-H, 100-K, 100-D, and 200 East Areas exhibited a wide variety of leach behavior from rapid release of a small amount of Cr to fast (i.e., minutes) and slow (i.e., hours or more) release of high Cr. Sediments with low labile Cr (< 0.2 µg/g) exhibited fast Cr release but less overall release, and most (>95%) leached from the sediments within a few pore volumes in water-saturated columns. With nearly no sorption of chromate, aqueous and sorbed Cr (as chromate) were released quickly from sediment within the first few pore volumes, resulting in high leach concentrations, fast initial Cr release rates, and changes in pre- and post-leach extractions. In contrast, sediments with high labile Cr (0.2 to 20 µg/g) exhibited a combination of fast and slow Cr release due to multiple Cr surface phases contributing to Cr release from the sediment at different rates with greater overall release. This resulted in elevated Cr effluent concentrations even after dozens of pore volumes were leached. In addition, the Cr release rate decreased with increasing time during leaching. A decrease in labile Cr (aqueous Cr, adsorbed Cr, pH 5 acetate dissolved precipitates) in post-leach extractions compared to pre-leach extractions showed initial aqueous and adsorbed Cr release, followed by dissolution of high-solubility precipitates such as CaCrO 4 (if present), then slow dissolution of calcite that may contain some chromate and possibly BaCrO 4 . The labile Cr in all sediments correlated well with the Cr release rate (r 2 = 0.81). Labile Cr also correlated well with the leached mass in water-saturated columns (r 2 = 0.98), and therefore can be used for prediction of potential removal with flushing applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Surface Protected Organozirconium Catalyzes C─H Alumination of Saturated Hydrocarbons

Surface grafted organozirconium catalyzes C─H/Et─Al exchange reactions, involving saturated hydrocarbons and AlEt 3 , to afford organoaluminum compounds and ethane. The Zr(O t Bu) 3 @SiO 2 -Al 2 O 3 –700 (1) catalyst contains monopodal ≡SiO─Zr(O t Bu) 3 and only a few residual silanols (<5%). Nonetheless, these silanols are the Achille's heel of 1, providing a pathway for surface and catalyst degradation during catalysis, limiting the alkylaluminum yield and catalyst turnover. Support degradation, involving the cleavage of Si─O bonds by activated surface organometallics, is inhibited by capping silanols with ─SiMe 3 . Residual silanols in 1 react with allyltrimethylsilane, as determined by solid-state 13 C and 29 Si nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and reaction stoichiometry, to form Zr(O t Bu) 3 /SiMe 3 @SiO 2 -Al 2 O 3–700 (2), which is resistant to degradation by AlEt 3 . C─H alumination of dodecane catalyzed by 2 produces higher yields of the 1-dodecylaluminum product in comparison to 1, and in >95% selectivity. Additionally, methane undergoes 2-catalyzed C─H alumination, providing a route to AlMe 3 .

Banerjee, Sayak [Iowa State Univ., Ames, IA (Unite↗
DOE OSTI2025

Loading Capacity and Dilute Nitric Acid Rinse of Diglycolamide Resin for the Recovery of Transplutonium and Rare Earth Elements from Mark-18A Targets

N,N,N′,N′-tetraoctyldiglycolamide (TODGA) as a resin (“DGA resin”) produced by Eichrom Technologies will be used by Savannah River National Laboratory for the indiscriminate extraction of trivalent actinides and rare earth elements with the intent of recovering Cm and Am from dissolved irradiated 242 Pu Mark-18A targets in 7 to 9 M nitric acid. The extracted constituents will be recovered as an oxide by direct thermal decomposition of the loaded resin followed by calcination of the resultant residue. The characteristics of DGA resin with non-radiological feed simulant representative of the anticipated feed in the Mark-18A process, with Sm and Nd as surrogates for Cm and Am, respectively, including breakthrough point and saturation capacity were evaluated in this work. Additionally, this work examined the losses from the loaded resin by rinsing the resin bed with dilute acid to reduce the nitrate concentration in the resin bed prior to thermal decomposition operations to improve the safety posture of the process. A resin loading profile was developed, and the resin was determined to have a trivalent metal saturation capacity of 74 μmol/mL resin under the experimental conditions evaluated. Following a wash of the loaded resin bed with fresh 8 M HNO 3 , the trivalent metals retained was reduced to 68 μmol/mL resin, which represents the practical capacity of the resin for the Mark-18A process. Lighter lanthanides breakthrough the resin well before the saturation capacity is reached. Rinsing the saturated resin bed with 0.26 M HNO 3 was found to result in a rapid reduction in retention of rare earth elements by the resin. After 2.8 bed volumes of dilute acid rinse, the mean resin bed free acid concentration was reduced to 0.28 M and 3.1 bed volumes of dilute acid rinse resulted in a reduction of the cumulative rare earth element retention to 52 μmol/mL of resin.

Transplutonium separations↗
DOE OSTI2025

Realization and Calibration of Continuously Parameterized Two-Qubit Gates on a Trapped-Ion Quantum Processor

Continuously parameterized two-qubit gates are a key feature of state-of-the-art trapped-ion quantum processors, as they have favorable error scalings and show distinct improvements in circuit performance over more restricted maximally entangling gatesets. In this work, we provide a comprehensive and pedagogical discussion on how to practically implement these continuously parameterized Mølmer–Sørensen gates on the Quantum Scientific Computing Open User Testbed, a low-level trapped-ion processor. To generate the arbitrary entangling angles, θ, we simply scale the amplitude of light used to generate the entanglement. However, doing so requires careful consideration of amplifier saturation as well as the variable light shifts that result. As such, we describe a method to calibrate and cancel the dominant fourth-order effects, followed by a dynamic virtual phase advance during the gate to cancel any residual light shifts, and find a linear scaling between θ and the residual light shift. Once we have considered and calibrated these effects, we demonstrate performance improvement with decreasing θ. Finally, we describe nuances of hardware control to transform the XX-type interaction of the arbitrary-angle Mølmer–Sørensen gate into a phase-agnostic and crosstalk-mitigating ZZ interaction.

Yale, Christopher Gordon [Sandia National Laborato↗
DOE OSTI2023

Impact of controlled prewetting on part formation in binder jet additive manufacturing

Binder jetting is an additive manufacturing process that bonds powder through selectively depositing binder by inkjet printing. The part is then extracted and densified by sintering and/or infiltration. The process offers low costs and fast build rates, but properties can be poor due to residual porosity after sintering. The inkjet printing process may contribute to this residual porosity by creating large pores. The droplet kinetic energy ejects some powder particles from the bed and rearranges others. Particle ejection and rearrangement are theorized to create porous regions in binder-jetted parts. In this work, small amounts of moisture are added to the spread powder before printing and the impact on part formation, part properties, and printing parameters measured with varied droplet spacing, droplet velocity, and print frequency. Moisture is added by applying an atomized fluid mixture to the powder between layer spreading and binder printing. The fluid mixture partially evaporates but leaves a stable residue to increase cohesion and enhance imbibition. Moisture addition to the powder increases the range of droplet spacings for line formation while reducing particle ejection, powder rearrangement, and balling in layer and multilayer parts. Excessive moisture addition decreases the effective saturation of printed lines, but saturation in 3D parts is less impacted. Increased surface roughness in the first few layers of a print was also mitigated with prewetting. Finally, high-speed X-ray imaging verified prewetting reduction in particle ejection and rearrangement.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Solids Loading Aqueous Slurry Formation of Corn Stover Before Pretreatment in a Fed-batch Bioreactor

With the increase on population the world will depend on renewable sources to meet the increasingly energy needs. Use of lignocellulosic biomass as a renewable source has been proven efficient for conversion to cellulosic ethanol and capable of contributing to achieve the threshold on energy demand while reducing greenhouse gases in 90% when compared with fossil fuels (Wang et al., 2007, 2012). However, the processing of biomass encounters limitations in feeding and flow within biorefineries due to the system plugging by compaction and slurry high yield stress, preventing transport of biomass materials and in some cases unexpected plant shutdowns that results in high operational costs (dos Santos et al., 2021; Ximenes et al., 2021). Different solutions for biomass handling and slurry formation from densified materials like pellets have been studied. Cellulosic biomass residues are typically processed in pretreatment reactors to which acid or base is added (Humbird et al., 2002). Other pretreatments such as liquid hot water (LHW) and steam explosion that act without the addition of chemicals use pressures above the saturation vapor of water, to disrupt biomass structure (Ruiz et al., 2021). Although these methods are widely known, the use of pretreatments like acid digestion and LHW present challenges like waste disposal and could be energy inefficient (Mosier et al., 2005). Alternatively other approaches like enzymatic liquefaction have been applied for biomass transformation into slurries with promising results and without the use of pretreatments (dos Santos et al., 2021). Nevertheless, enzymatic liquefaction implementation faces difficulties due to the recalcitrant properties of biomass, its variability, and the release of enzyme inhibitors. While it has been proven that chemical composition properties in biomass have effects on enzyme inhibition (Huang et al., 2022; Kim et al., 2011; Zhai et al., 2018), hindering the efficiency of the liquefaction, not ample research has been conducted in understanding the physical properties as particle size, porosity, water adsorption retention and their effect in the ability to form a slurry at high solids concentration (Yan et al., 2020). In order to improve lignocellulosic biomass handling and formation of biomass slurries, enzyme assisted liquefaction for slurry creation from corn stover at solids loadings up to 30% is reported in this work. Two different kinds of biomass (pelleted corn stover and cobs) were liquefied in a fed-batch process using commercial enzymes Celluclast 1.5L or Ctec-2 at 1FPU or 3 FPU per gram of dry solids in 10 mM sodium citrate buffer solution (pH 4.8). Pellets were fed into a 1 L stirred bioreactor according to a predefined fed-batch protocol over the first 5 hours until reaching 30% of solids loading. After 6, 24 and 96 hours, samples were taken and characterized with respect to their sugar composition, rheology and water absorption. Successful slurry creation with dramatically reduced yield stress was achieved for corn stover for both assessed enzymes. Yield stresses of 178±7 Pa (3 FPU, Celluclast 1.5L) and 79±6 Pa (3 FPU, Ctec-2) were measured for corn stover at 24 hours, compared to 6,000 Pa for samples without enzyme. Yield stress was 155± 29 Pa (3FPU, Ctec-2) and 257 ± 72 Pa (1 FPU, Celluclast 1.5L) for corn cobs at 24 hours. Yield stress decreased when residence time increased with an enhanced fluidity noted for higher enzyme concentrations. A profile for 6, 24 and 96h of yield stress measurements is presented.

Gutierrez, Diana↗
DOE OSTI2023

In-situ determination of moisture- and temperature-driven deflection of an encapsulated Si photovoltaic cell

Module reliability and service lifetime are critical factors in improving photovoltaic system performance and reducing the levelized cost of electricity (LCOE). Soldering and lamination of the cell impart residual stresses that persist over time and superimpose additional loads during operation. This paper demonstrates the use of X-ray Topography (XRT) to image in-situ the dynamic response of a glass/backsheet mini-module upon drying at elevated temperature after saturation at humidity levels compatible with accelerated testing. The local water content in the encapsulant is also determined in-situ over time via Water Reflectometric Detection (WaRD), with diffusion of water in the front (glass side) and rear (backsheet side) resolved. As water diffuses out from the back of the glass/backsheet module, the cell curves towards the backsheet concomitantly. Here we find that the cell edges deflect 40μm out-of-plane with respect to its center while the encapsulant dries, compared to ~100 μm deflection when heating from 25°C to 85°C. The local cell deflections (changes in cell orientation) are correlated with the dynamic loss of water in the backside encapsulant. We conclude that the observed cell deflections are the result of hygroscopic stress induced by the encapsulant upon moisture outdiffusion. Therefore, the cell experiences a continually changing stress state and curvature dependent on local humidity and temperature. Depending on cell architecture and interconnection, this “breathing” mode of the cell may induce wear out and fatigue of the interconnects, affect the electrical connection of cracked pieces or cause failure near the interconnected edges of two cells.

14 SOLAR ENERGY↗
DOE OSTI2026

Study of Nuclear Structure Functions at Jefferson Lab

This thesis presents a study of nuclear modification of quark distributions (the EMC effect) using inclusive electron-scattering data from Jefferson Lab Hall C, with emphasis on experiment E12-10-008 (XEM2). The analysis spans nuclei from light to heavy targets and combines measurements at multiple spectrometer settings to constrain EMC ratios over a broad range in Bjorken-x and Q2. A complete analysis framework was developed to extract charge-normalized and efficiency-corrected yields, including detector calibrations, beam-current calibration, density-loss corrections for cryogenic targets, background subtraction, radiative and Coulomb corrections, and systematic studies. Instrumental cross-checks, including HMS–SHMS comparisons and reconstruction studies, show that residual spectrometer differences are predominantly multiplicative in the kinematic region relevant to the EMC analysis. The extracted EMC ratios are broadly consistent with previous measurements while extending coverage across many nuclei. The EMC slope increases from light to heavy nuclei and shows signs of saturation at large A. After accounting for the dominant A dependence, the results are consistent with no isospin dependence, but also consistent with the predicted modification from the isovector model.

Sharda, Abhyuday [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2020

Shear Behavior of Artificial Clay Seams within Bedded Salt Structures

Bedded salt contains thin layers of clay, also known as clay seams, in-between far thicker layers of salt. These inhomogeneities are thought to have first-order effects on the closure of nearby drifts and potential roof collapses. Despite their importance, characterizations of the peak shear strength and residual shear strength of clay seams in salt are extremely rare in the published literature. A previous paper reported results from laboratory direct shear experiments on clay seam samples from the Permian Basin in New Mexico. These clay seams behaved similar to intact salt, which was attributed to the abundance of salt crystals intersecting the clay seams. None of those specimens contained a distinct ¼" - ½" (6 -12 mm) thick clay seam, as has been observed in drifts at the Waste Isolation Pilot Plant (WIPP). Due to the difficulty in obtaining WIPP samples with these types of clay seams, artificial seams of bentonite and brine sandwiched between sections of salt were created and shear tested. Eight 4" diameter samples were created with either a ¼" or ½" a thick seam and then consolidated at 3000 psi prior to shear testing. The direct shear tests on these samples were performed at nominal normal stresses representative of expected WIPP in-situ conditions (500 to 1500 psi). The resulting shear stress vs. shear displacement curves exhibited a peak followed by a gradual decay of shear strength. The shear stress never transitioned to a true residual shear stress plateau, so the final shear strength at the end of each test (0.75" of shear displacement) was analyzed instead. Both the peak shear strength and the final shear strength conformed to Mohr- Coulomb behavior with friction angles and cohesion strengths consistent with a saturated, highly consolidated, clay. These new artificial clay seam results and the previous clay-interspersed-with-salt results likely bound the expected shear behavior of WIPP clay seams.

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

Modeling of ATR Fuel in DOE Standard Canisters with Helium Backfill

One pathway for road-ready and final disposition packaging configurations for the aluminum-clad spent nuclear fuel (ANSF) fuel is storage within helium backfilled sealed Department of Energy (DOE) standard canisters. The typical packaging configuration for the 15-foot DOE standard canisters places 10 advance test reactor (ATR) elements a basket, and three baskets are loaded within each DOE canister. During in-reactor operations and cooling pond storage conditions, oxyhydroxide layers form on the surface of the aluminum clad fuel. These layers produce hydrogen gas over time due to the fuel’s radiation field. As part of the packing procedure, the ATR fuel should be dried to remove any residual physio-/chemi- sorbed water bound to the surface. A 50-year CFD model of the DOE canister packaged with fuel was developed to provide a temperature profile for coupled chemical modeling of the conditions within the canister. The results of this modeling include results at fully saturated and fully dried fuel cladding conditions. In the associated experimental work, radiolysis experiments tests were completed in a helium environment, and G-values for the radiolytic production of hydrogen from the oxyhydroxide layers were provided. That reaction was coupled with the thermal profiles and gas-phase reactions to develop a 50-year model of the conditions within a sealed DOE canister with ATR fuel. For a nominal scenario of stored ATR fuel, after 50 years the model results give a 1.36 atm total pressure, 7% mole percent hydrogen, for the upper decay heat, 1.51 atm total pressure, 16% mole percent hydrogen, and for upper decay heat with undried fuel 2.6 atm total pressure, 15% mole percent hydrogen. No case modeled yields significant oxygen, and for the lower decay heat case that is modeled, hydrogen concentrations are under the 4% flammability limit after 50 years of storage. The modeled pressures for all cases modeled are below the pressure limit for the DOE standard sealed canister.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Fe Coated Optical Fiber for Distributed Corrosion Monitoring in Soil and Aqueous Environment

Natural gas pipeline corrosion represents a substantial cost and safety concern during normal operations. Effective monitoring of corrosion is important to detect and mitigate pipeline risks before corrosion-related catastrophic events happen. Here, we describe the use of Fe-coated optical fiber sensors (OFS) for distributed corrosion monitoring where Fe acts as a corrosion proxy. By using an optical backscatterring reflectometer (OBR), corrosion was monitored based on the increase in backscattered intensity amplitude of the light being passed as Fe undergoes corrosion. The Fe-coated OFSs were prepared with a film thickness between 25-225 nm by an electroless plating approach and corroded by a CO2-saturated acidic electrolyte. The corrosion rate was approximately 2.5 mm/yr for Fe with a film thickness of 30 nm and increased with film thickness. Backscattering-based corrosion rates were supported by visible light transmission measurements, which have been previously demonstrated. Additionally, a correlation between the intermittent transmission and residual Fe film thickness during corrosion of Fe was established. Corrosion was measurable out to > 100 m which is a significant improvement over our previous work showing corrosion sensing at < 10 m. The corrosion sensor was also tested in soil at >1 ft depth. Fe-coated OFS was loaded into a Draka cable which provides mechanical support during fiber deployment and installation into either acidified soil, top-soil, or sandy soil.

aqueous environment↗
DOE OSTI2020

NSFnets (Navier-Stokes flow nets): Physics-informed neural networks for the incompressible Navier-Stokes equations

In the last 50 years there has been a tremendous progress in solving numerically the Navier-Stokes equations using finite differences, finite elements, spectral, and even meshless methods. Yet, in many real cases, we still cannot incorporate seamlessly (multi-fidelity) data into existing algorithms, and for industrial-complexity applications the mesh generation is time consuming and still an art. Moreover, solving ill-posed problems (e.g., lacking boundary conditions) or inverse problems is often prohibitively expensive and requires different formulations and new computer codes. Here, we employ physics-informed neural networks (PINNs), encoding the governing equations directly into the deep neural network via automatic differentiation, to overcome some of the aforementioned limitations for simulating incompressible laminar and turbulent flows. We develop the Navier-Stokes flow nets (NSFnets) by considering two different mathematical formulations of the Navier-Stokes equations: the velocity-pressure (VP) formulation and the vorticity-velocity (VV) formulation. Since this is a new approach, we first select some standard benchmark problems to assess the accuracy, convergence rate, computational cost and flexibility of NSFnets; analytical solutions and direct numerical simulation (DNS) databases provide proper initial and boundary conditions for the NSFnet simulations. The spatial and temporal coordinates are the inputs of the NSFnets, while the instantaneous velocity and pressure fields are the outputs for the VP-NSFnet, and the instantaneous velocity and vorticity fields are the outputs for the VV-NSFnet. This is unsupervised learning and, hence, no labeled data are required beyond boundary and initial conditions and the fluid properties. The residuals of the VP or VV governing equations, together with the initial and boundary conditions, are embedded into the loss function of the NSFnets. No data is provided for the pressure to the VP-NSFnet, which is a hidden state and is obtained via the incompressibility constraint without extra computational cost. Unlike the traditional numerical methods, NSFnets inherit the properties of neural networks (NNs), hence the total error is composed of the approximation, the optimization, and the generalization errors. Here, we empirically attempt to quantify these errors by varying the sampling (“residual”) points, the iterative solvers, and the size of the NN architecture. For the laminar flow solutions, we show that both the VP and the VV formulations are comparable in accuracy but their best performance corresponds to different NN architectures. The initial convergence rate is fast but the error eventually saturates to a plateau due to the dominance of the optimization error. For the turbulent channel flow, we show that NSFnets can sustain turbulence at , but due to expensive training we only consider part of the channel domain and enforce velocity boundary conditions on the subdomain boundaries provided by the DNS data base. We also perform a systematic study on the weights used in the loss function for balancing the data and physics components, and investigate a new way of computing the weights dynamically to accelerate training and enhance accuracy. In the last part, we demonstrate how NSFnets should be used in practice, namely for ill-posed problems with incomplete or noisy boundary conditions as well as for inverse problems. We obtain reasonably accurate solutions for such cases as well without the need to change the NSFnets and at the same computational cost as in the forward well-posed problems. As a result, we also present a simple example of transfer learning that will aid in accelerating the training of NSFnets for different parameter settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Ultimate compressive strength and severe plastic deformation of equilibrated single-crystalline copper nanoparticles

Mechanical properties and deformation mechanisms of defect-free copper nanoparticles are investigated by combining experiments with atomistic simulations. The compressive strength of the particles increases with decreasing size and tends to saturate near the theoretical strength in the small-size limit. In this limit, the intrinsic size dependence of the strength is governed by the stochastic nature of dislocation nucleation near the particle surface. The particle deformation process evolves from the initial strain softening to strain hardening as the particle accumulates residual damage. The normalized strength-size relation for Cu is compared with those for Au, Ni, and Pt. The lack of universal behavior among the four FCC metals is discussed. Heavily deformed Cu nanoparticles develop polycrystalline structures and change the lattice orientation from [111] to [110]. The experiments and simulations reveal the twinning mechanism of the lattice rotation leading to the new grain formation.

36 MATERIALS SCIENCE↗