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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A phase-field model of quasi-brittle fracture for pressurized cracks: Application to UO 2 high-burnup microstructure fragmentation

Here, in this paper, we present a phase-field model of quasi-brittle fracture with pressurized cracks, with dedicated applications for polycrystalline materials. The model is formulated as a minimization problem within the variational framework. The external work done by pressure on the crack surfaces is included in the objective function. Several careful modeling choices lead to a regularization-length-independent critical strength. The model is constructed to give a softening response with an underlying linear traction-separation law. The pressure-dependent softening response and the regularization of the prescribed pressure are demonstrated with a (quasi) one-dimensional numerical analysis. In a two-dimensional numerical analysis under plane strain assumptions, the critical stress corresponding to crack propagation (as predicted by our quasi-brittle fracture model) is compared with linear elastic fracture mechanics (LEFM) analytical solutions. Our model is further utilized to simulate fission-gas-induced fragmentation of the UO 2 high-burnup structure (HBS). Simulation results show that pressurized bubbles can cause crack nucleation and propagation, and that the bubble size and the surrounding external pressure affect the critical pressure corresponding to crack nucleation. Simulations of a partial HBS at different recrystallization stages show that different grain structures (due to recrystallization) also influence crack paths and fragmentation morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth?

Here we present a joint experimental and computational study on the geometric and electronic structures of deprotonated sulfamic acid (SA) clusters [(SA) n –H] – (n = 1, 2) employing negative ion photoelectron spectroscopy and high-level ab initio calculations. The photoelectron spectra provide the vertical/adiabatic detachment energy (VDE/ADE) of the sulfamate anion (SM – ) H 2 N•SO 3 – at 4.85 ± 0.05 and 4.58 ± 0.08 eV, respectively, and the VDE and ADE of the SM – •SA dimer at 6.41 ± 0.05 and 5.87 ± 0.08 eV, respectively. The significantly increased electron binding energies of the dimer confirm the enhanced electronic stability upon the addition of one SA molecule. The CCSD(T)-predicted VDEs/ADEs agree excellently with the experimental data, confirming the identified structures as the most stable ones. Two types of dimer isomers possessing different hydrogen bonding (HB) motifs are identified, corresponding to SM – binding to a zwitterionic SA (SM – •SA z ) and a canonical SA (SM – •SA c ), respectively. Two N–H$\cdots$O HBs and one superior O–H$\cdots$O HB are formed in the lowest-lying SM – •SA c , while SM – •SA z has three moderate N–H$\cdots$O HBs, with the former being 4.71 kcal/mol more stable. Further theoretical analyses reveal that the binding strength advantage of SM – •SA c over SM – •SA z arises from its significant contributions of orbital interactions between fragments, illustrating that sulfamate strongly interacts with its parent SA acid and preferably chooses the canonical SA in the subsequent cluster formations. Given the prominent presence of SA, this study provides the first evidence that the canonical dimer model of sulfamic acid should exist as a superior configuration during cluster growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Anaerobic benzene oxidation in Geotalea daltonii involves activation by methylation and is regulated by the transition state regulator AbrB

ABSTRACT Benzene is a widespread groundwater contaminant that persists under anoxic conditions. The aim of this study was to more accurately investigate anaerobic microbial degradation pathways to predict benzene fate and transport. Preliminary genomic analysis of Geotalea daltonii strain FRC-32, isolated from contaminated groundwater, revealed the presence of putative aromatic-degrading genes. G. daltonii was subsequently shown to conserve energy for growth on benzene as the sole electron donor and fumarate or nitrate as the electron acceptor. The hbs gene, encoding for 3-hydroxybenzylsuccinate synthase (Hbs), a homolog of the radical-forming, toluene-activating benzylsuccinate synthase (Bss), was upregulated during benzene oxidation in G. daltonii , while the bss gene was upregulated during toluene oxidation. Addition of benzene to the G. daltonii whole-cell lysate resulted in toluene formation, indicating that methylation of benzene was occurring. Complementation of σ 54 - (deficient) E. coli transformed with the bss operon restored its ability to grow in the presence of toluene, revealing bss to be regulated by σ 54 . Binding sites for σ 70 and the transition state regulator AbrB were identified in the promoter region of the σ 54 -encoding gene rpoN, and binding was confirmed. Induced expression of abrB during benzene and toluene degradation caused G. daltonii cultures to transition to the death phase. Our results suggested that G. daltonii can anaerobically oxidize benzene by methylation, which is regulated by σ 54 and AbrB. Our findings further indicated that the benzene, toluene, and benzoate degradation pathways converge into a single metabolic pathway, representing a uniquely efficient approach to anaerobic aromatic degradation in G. daltonii . IMPORTANCE The contamination of anaerobic subsurface environments including groundwater with toxic aromatic hydrocarbons, specifically benzene, toluene, ethylbenzene, and xylene, has become a global issue. Subsurface groundwater is largely anoxic, and further study is needed to understand the natural attenuation of these compounds. This study elucidated a metabolic pathway utilized by the bacterium Geotalea daltonii capable of anaerobically degrading the recalcitrant molecule benzene using a unique activation mechanism involving methylation. The identification of aromatic-degrading genes and AbrB as a regulator of the anaerobic benzene and toluene degradation pathways provides insights into the mechanisms employed by G. daltonii to modulate metabolic pathways as necessary to thrive in anoxic contaminated groundwater. Our findings contribute to the understanding of novel anaerobic benzene degradation pathways that could potentially be harnessed to develop improved strategies for bioremediation of groundwater contaminants.

Bullows, James E.↗
DOE OSTI2023

Development of bubble evolution model for new mechanistic transient fission gas release capability in BISON

This report summarizes efforts within NEAMS to investigate the mechanisms that govern fission gas behavior in UO 2 . In particular, the focus is on understanding how fission gas behavior causes transient fission gas release and fragmentation/pulverization of high burnup structure (HBS) in UO 2 . HBS forms in the periphery of the pellet where temperatures are relatively low. Previously, MD simulations were performed to determine the reaction energies for various Xe and U defects with bubbles, as a function of Xe to vacancy ratio or, equivalently, pressure. As had been shown in FY22, it was found that the unmodified version of the Simple Integrated Fission Gas Release and Swelling (SIFGRS) model within BISON greatly over-predicted the number gas atoms per vacancy in the bubbles in the outer rim of the pellet (a ratio of > 1 million). This was due to slow grain boundary vacancy diffusivity and not accounting for the pressure-dependent reaction energy for Xe interstitials with bubbles. The application of the pressure dependent reaction energies was able to restrict Xe to vacancy ratios to 2:1, which is far more realistic than those originally obtained from SIFGRS.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

High-Burnup LOCA Burst Susceptibility BISON Analysis in PWRs and BWRs

Accurately assessing high-burnup fuel behavior during loss-of-coolant accidents (LOCAs) is essential for understanding fuel fragmentation, relocation, and dispersal (FFRD) risks across the US light-water reactor fleet. This work updates previous Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program multiphysics LOCA analyses for a pressurized water reactor (PWR) and a boiling water reactor (BWR) by incorporating recent model and material property advancements in the BISON fuel performance code, including a high-burnup structure (HBS) model, revised cladding burst criteria, and updated thermal–mechanical correlations. This update was needed to support ongoing industry initiatives and upcoming regulatory changes. Full-core, rod-resolved operating histories generated using Virtual Environment for Reactor Analysis (VERA) and system-level LOCA conditions obtained from TRACE were applied to statistically representative rod samples in BISON to evaluate burst behavior and FFRD susceptibility. These calculations used two cladding burst correlations and three fuel pulverization models so that the predictions of these models could be compared. The updated PWR simulations show markedly improved numerical stability as the number of crashed simulations decreased by 95% compared to the previous study, and hence higher confidence in results. The updated PWR simulations predicted cladding bursts exclusively among once-burned, high-power rods, with two different cladding burst models identifying the same burst-susceptible population. Resulting FFRD susceptibility estimates are significantly reduced compared with earlier studies, driven by cooler predicted fuel and plenum temperatures, lower hoop strains, and reduced fission gas release in the updated models. In contrast, none of the BWR rods were predicted to burst under either burst criterion, reaffirming minimal BWR FFRD susceptibility even with updated HBS and material models. Comparisons between the PWR and BWR end-of-cycle predictions are made. Comparison with prior work highlights significant shifts in PWR fuel performance metrics and confirmation of earlier BWR conclusions. Overall, the updated results underscore the importance of having high-resolution detailed modeling capability and continuously integrating evolving material models and physics into high-resolution multiphysics simulations. The unified assessment presented here strengthens confidence in predicting high-burnup LOCA behavior by improving agreement between different cladding burst correlations. These results also provide an improved foundation for future BISON model development, FFRD susceptibility calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO3]−: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational Fingerprints

L-cysteine S-sulfate, Cys-SSO3H, and their derivatives play essential roles in biological chemistry and pharmaceutical synthesis, yet their intrinsic molecular properties have not been studied to date. In this contribution, the deprotonated anion [cysS-SO3]− was introduced in the gas phase by electrospray and characterized by size-selected, cryogenic, negative ion photoelectron spectroscopy. The electron affinity of the [cysS-SO3]• radical was determined to be 4.95 ± 0.10 eV. In combination with theoretical calculations, it was found that the most stable structure of [cysS-SO3]− (S1) is stabilized via three intramolecular hydrogen bonds (HBs); i.e., one O-H……N between the -COOH and -NH2 groups, and two N-H……O HBs between -NH2 and -SO3, in which the amino group serves as both HB acceptor and donor. In addition, a nearly iso-energetic conformer (S2) with the formation of an O-H……N-H……O-S chain-type binding motif competes with S1 in the source. The most reactive site of the molecule susceptible for electrophilic attacks is the linkage S atom. Theoretically predicted infrared spectra indicate that O-H and N-H stretching modes are the fingerprint region (2800 to 3600 cm−1) to distinguish different isomers. The obtained information lays out a foundation to better understand the transformation and structure–reactivity correlation of Cys-SSO3H in biologic settings.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1993

A CCD color-magnitude diagram for the globular cluster IC 4499

A color-magnitude diagram (CMD) based on CCD observations in B and V is presented for the Galactic globular cluster IC 4499. The CMD reaches the main-sequence turnoff and reveals a horizontal branch (HB) similar to that of M3 in morphology; however, RR Lyrae variables compose 68 percent of the HB stars in IC 4499. We find V(HB) = 17.68 +/- 0.03 mag and, after adopting a metal abundance of (Fe/H)=- 1.65 +/- 0.10, derive a reddening of E(B-V) = 0.15 +/- 0.03 using the color of the red giant branch. We show that the (B-V) color extent of the IC 4499 HB is significantly smaller than that of M3 and NGC 3201. In particular, the red HBs of these clusters appear morphologically indistinguishable, whereas the blue HBs of M3 and NGC 3201 are more extended than that of IC 4499. If this difference is due to a variation in the mass range along the blue HB, we estimate that, in the mean, stars on the blue HB of IC 4499 are at least roughly 0.02 solar mass more massive than similar stars in M3 and NGC 3201.

Sarajedini, Ata↗
NASA NTRS1997

Heatpipe power system and heatpipe bimodal system design and development options

The Heatpipe Power System (HPS) is a potential, near-term, low-cost space fission power system. The Heatpipe Bimodal System (HBS) is a potential, near-term, low-cost space fission power and/or propulsion system. Both systems will be composed of independent modules, and all components operate within the existing databases. The HPS and HBS have relatively few system integration issues; thus, the successful development of a module is a significant step toward verifying system feasibility and performance estimates. A prototypic HPS module is being fabricated, and testing is scheduled to begin in November 1996. A successful test will provide high confidence that the HPS can achieve its predicted performance.

Space Propulsion Reactors↗
NASA NTRS1999

The Second-Parameter Effect in Metal-Rich Globular Clusters

Recent Hubble Space Telescope (HST) observations have shown that the metal-rich globular clusters (GCs) NGC 6388 and NGC 6441 exhibit a pronounced 2nd parameter effect. Ordinarily metal-rich GCs have only a red horizontal-branch (HB) clump. However, NGC 6388 and NGC 6441 also possess an unexpected population of blue HB stars, indicating that some 2nd parameter is operating in these clusters. Quite remarkably, the HBs in both clusters slope upward with decreasing B -V from the red clump to the top of the blue tail. We review the results of ongoing stellar evolution calculations which indicate (1) that NGC 6388 and NGC 6441 might provide a crucial diagnostic for understanding the origin of the 2nd parameter effect, (2) that differences in age or mass loss along the red-giant branch (RGB) - the two most prominent 2nd parameter candidates - cannot explain the HB morphology of these GCs, and (3) that noncanonical effects involving an enhanced helium abundance or rotation can produce upward sloping HBs. Finally we suggest a new metal-depletion scenario which might help to resolve a baffling conundrum concerning the surface gravities of the blue HB stars in these clusters.

Sweigart, Allen V.↗
NASA NTRS2015

Thirty Years of Change in Subalpine Forest Cover from Landsat Image Analysis in the Sierra Nevada Mountains of California

Landsat imagery was analyzed to understand changes in subalpine forest stands since the mid-1980s in the Sierra-Nevada region of California. At locations where long-term plot measurements have shown that stands are becoming denser in the number of small tree stems (compared to the early 1930s), the 30-year analysis of Landsat greenness index (NDVI) indicated that no consistent increases in canopy leaf cover have occurred at these same locations since the mid-1980s. Interannual variations in stand NDVI closely followed snow accumulation amounts recorded at nearby stations. In contrast, at eastern Sierra whitebark pine stand locations where it has been observed that widespread tree mortality has occurred, decreasing NDVI trends over the past 5-10 years were consistent with rapid loss of forest canopy cover. Landsat imagery was further analyzed to understand patterns of post-wildfire vegetation recovery, focusing on high burn severity (HBS) patches within burned areas dating from the late 1940s. Analysis of landscape metrics showed that the percentage of total HBS area comprised by the largest patch of recovered woody cover was relatively small in all fires that occurred since 1995, but increased rapidly with time since fire. Patch complexity of recovered woody cover decreased notably after more than 50 years of regrowth, but was not readily associated with time for fires that occurred since the mid 1990s. The aggregation level of patches with recovery of woody cover increased steadily with time since fire. The study approach using satellite remote sensing can be expanded to assess the consequences of stand-replacing wildfires in all forests of the region.

Fires↗
NASA NTRS2016

Landscape Patterns of Burn Severity in the Soberanes Fire of 2016

The Soberanes Fire started on July 22, 2016 in Monterey County on the California Central Coast from an illegal campfire. This fire burned for 10 weeks at a record cost of more than $208 million for protection and control. A progressive analysis of the normalized burn ratio from the Landsat satellite showed that the final high burn severity (HBS) area for the Soberanes Fire comprised 22 percent of the total area burned, whereas final moderate burn severity (MBS) area comprised about 10 percent of the total area burned of approximately 53,470 ha (132,130 acres). The resulting landscape pattern of burn severity classes from the 2016 Soberanes Fire revealed that the majority of HBS area was located in the elevation zone between 500 and 1000 m, in the slope zone between 15 percent and 30 percent, or on south-facing aspects.

Soberanes Fire↗
DOE OSTI2023

Multiscale modeling for high burnup structure formation and associated pulverization

This report summarizes the lower length scale modeling work performed in the fiscal year 2023 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstrutural evolution and associated pulverization criteria in the high burnup regions. This year, the resolution mechanisms within the cluster dynamics code has been updated and it influence on the bubble growth in HBS regions at the mesoscale is studied. To improve the accuracy of phase-field models of fission gas bubble growth, a new Helmholtz free energy for high-density Xe gas is derived from a virial equation of state. Two previously used strategies for representing net vacancy production in phase-field models of fission gas bubble growth are compared with each other and with analytical models of bubble growth. The vacancy source only model is found to be more convenient to parameterize realistically compared with the vacancy source+sink model. Furthermore, the phase-field-fracture simulation have been performed using MD- informed failure stress values and realistic HBS structure obtained from the phase-field simulations. We also present the uncertainty bands on prediction of the critical stress to account for the effect of the lower length scale variabilities on the failure criteria at the mesoscale. It is observed that pulverization may occur in partially restructured regions with restructuring fraction as low as 17%. In light of this, an update to the BISON’s pulverization criteria is recommended.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Detailed characterization of a PWR fuel rod at high burnup in support of LOCA testing

Experimental investigations of the fuel microstructure and volatile fission products along the pellet of a high burnup specimen (local burnup 76 GWd/tHM) have been conducted to support future transient testing. Detailed microscopy examinations have been carried out at different length scales. Transmission electron microscopy has highlighted a significant amount of damage across the entire radius with the formation of networks of dislocations. The optical and scanning electron microscopy determined the formation of three zones in the pellet with different characteristics. An intermediate region with no grain subdivision, lower porosity than the central zone porosity and high retained fission gas in nanometric bubbles and in the matrix was present between r/r0 ˜ 0.55 and 0.8. The high retention of gas in this region might suggest that the region will be prone to fine fragmentation, in addition to the HBS. An abrupt transition in the structure was observed at mid radius, with a third region developing from the mid radius to the pellet center. In this part of the pellet, metallic and grey phases with size between hundreds of nanometers and a few micrometers have formed at grain boundaries. The majority of fission gas has been released from the grain matrix and the original grains have polygonised, forming sub-grain domains separated by low-angle grain boundaries. No final explanation can be given for the polygonization occurring in the center, but on the basis of the irradiation history and the analysis of all the post irradiation examination (PIE) data, it is postulated that the polygonization within the original grains is an effect of dynamic recovery occurring at high temperature in the fuel center.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The role of UC inclusions in the development of fission gas bubble superlattice neutron-irradiated monolithic U-10Mo fuels

Uranium Carbide (UC) inclusions are the most prevalent impurities in Uranium-Molybdenum (U-Mo) fuel and are considered undesirable because they could potentially affect fuel performance. This work revealed that, like grain boundaries (gBs), UC inclusions could help facilitate the formation of the fission gas bubble superlattice (GBS). The GBS is a highly organized complex defect structure that can effectively store fission gases, thereby inhibiting fuel swelling. Transmission electron microscopy (TEM) showed that GBS self-organization can initiate at the UC/U-Mo interfaces in U-10Mo fuel irradiated to low fission density. Furthermore, this study also revealed that the UC boundary in U-10Mo irradiated to low fission density is wavy and periodic in morphology and that GBS formation is semi-coherent with the UC boundary. Because the initiation of GBS occurs at gBs and UC/U-Mo interfaces, the fission gas inventory is always highest at those regions compared to the U-Mo grain interior. Consequently, at higher fission densities, it is likely that high burnup structure (HBS) development via grain refinement will begin at gBs and UC/U-Mo interfaces.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

High-fidelity multiscale model development for accelerated fuel qualification for high discharge burnup [Poster]

Reactor vendors seek economic benefits associated with increasing nuclear fuel service lifetime in the existing light-water reactors fleet. FFRD phenomena represent a major safety concern which still needs to be addressed. Formation of high burnup structure (HBS) in conjunction with LOCA can lead to relocating fuel to escape the fuel pin and get dispersed into the primary coolant system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Pore-scale visualization of natural hydrate-bearing sediments

Accurate modeling of gas hydrate reservoir productivity and geomechanical risks associated with subsurface dissociation of natural gas hydrates (NGH) requires the determination of model parameters through physical testing on natural hydrate-bearing sediments (HBS). This involves investigating the hydro-mechanical behavior of undisturbed hydrate samples from nature under in situ conditions using pressure core characterization and analysis, which provides a unique opportunity for research. By employing state-of-the-art micro computed tomography imagery on cryogenically preserved, hydrate-bearing sediment samples, we can determine hydrate saturation as well as permeability with and without the presence of hydrates in the sediment. Furthermore, utilizing a machine learning based image segmentation technique, it is possible to extract pore space and grain information. Subsections of the entire image volume were used to determine anisotropic permeabilities using a finite-difference method Stokes solver (FDMSS). Additionally, permeability measurements on whole pressure and temperature preserved hydrate-bearing core were analyzed by utilizing the National Energy Technology Laboratory’s (NETL) Pressure Core Characterization and X-ray CT Visualization Tool (PCXT) to manipulate, cut, and analyze pressure preserved sediment. Permeabilities were measured under a broad range of vertical stress states to simulate expected pressure changes during production scenarios, and the results show that permeabilities derived from images are in agreement with those from traditional core derived experiments. The collected stress-dependent permeability, permeability anisotropy, and corresponding gas hydrate saturations provide valuable input into numerical simulations of reservoir productivity. These properties have been proven to be key parameters determining a long-term reservoir response under depressurization.

Liu, Mengwei [Oak Ridge Institute for Science and ↗
DOE OSTI2024

A framework of computer vision-enhanced microfluidic approach for automated assessment of the transient sickling kinetics in sickle red blood cells

The occurrence of vaso-occlusive crisis greatly depends on the competition between the sickling delay time and the transit time of individual sickle cells, i.e., red blood cells from sickle cell disease (SCD) patients, while they are traversing the circulatory system. Many drugs for treating SCD work by inhibiting the polymerization of sickle hemoglobin (HbS), effectively delaying the sickling process in sickle cells (SS RBCs). Most previous studies on screening anti-sickling drugs, such as voxelotor, rely on in vitro testing of sickling characteristics, often conducted under prolonged deoxygenation for up to 1 hour. However, since the microcirculation of RBCs typically takes less than 1 minute, the results of these studies may be less accurate and less relevant for in vitro-in vivo correlation. In our current study, we introduce a computer vision-enhanced microfluidic framework designed to automatically capture the transient sickling kinetics of SS RBCs within a 1-min timeframe. Our study has successfully detected differences in the transient sickling kinetics between vehicle control and voxelotor-treated SS RBCs. This approach has the potential for broader applications in screening anti-sickling therapies.

59 BASIC BIOLOGICAL SCIENCES↗