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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mechanisms of a novel regulatory light chain–dependent cardiac myosin inhibitor

Hypertrophic cardiomyopathy (HCM) is a genetic disease of the heart characterized by thickening of the left ventricle (LV), hypercontractility, and impaired relaxation. HCM is caused primarily by heritable mutations in sarcomeric proteins, such as β myosin heavy chain. Until recently, medications in clinical use for HCM did not directly target the underlying contractile changes in the sarcomere. Here, we investigate a novel small molecule, RLC-1, identified in a bovine cardiac myofibril high-throughput screen. RLC-1 is highly dependent on the presence of a regulatory light chain to bind to cardiac myosin and modulate its ATPase activity. In demembranated rat LV trabeculae, RLC-1 decreased maximal Ca2+-activated force and Ca2+ sensitivity of force, while it increased the submaximal rate constant for tension redevelopment. In myofibrils isolated from rat LV, both maximal and submaximal Ca2+-activated force are reduced by nearly 50%. Additionally, the fast and slow phases of relaxation were approximately twice as fast as DMSO controls, and the duration of the slow phase was shorter. Structurally, x-ray diffraction studies showed that RLC-1 moved myosin heads away from the thick filament backbone and decreased the order of myosin heads, which is different from other myosin inhibitors. In intact trabeculae and isolated cardiomyocytes, RLC-1 treatment resulted in decreased peak twitch magnitude and faster activation and relaxation kinetics. In conclusion, RLC-1 accelerated kinetics and decreased force production in the demembranated tissue, intact tissue, and intact whole cells, resulting in a smaller cardiac twitch, which could improve the underlying contractile changes associated with HCM.

Physiology↗
DOE OSTI2017

Characterization of enamel caries lesions in rat molars using synchrotron X-ray microtomography

Dental caries is a ubiquitous infectious disease with a nearly 100% lifetime prevalence. Rodent caries models are widely used to investigate the etiology, progression and potential prevention or treatment of the disease. To explore the suitability of these models for deeper investigations of intact surface zones during enamel caries, the structures of early-stage carious lesions in rats were characterized and compared with previous reports on white spot enamel lesions in humans. Synchrotron X-ray microcomputed tomography non-destructively mapped demineralization in carious rat molar specimens across a range of caries severity, identifying 52 lesions across the 30 teeth imaged. Of these lesions, 13 were shown to have intact surface zones. Depth profiles of fractional mineral density were qualitatively similar to lesions in human teeth. However, the thickness of the surface zone in the rat model ranges from 10 to 58 µm, and is therefore significantly thinner than in human enamel. These results indicate that a fraction of lesions in rat caries possess an intact surface zone and are qualitatively similar to human lesions at the micrometer scale. This suggests that rat caries models may be a suitable analog through which to investigate the structure of surface zone enamel and its role during dental caries.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Defining Threshold Values of Encapsulant and Backsheet Adhesion for PV Module Reliability

The width-tapered cantilever beam method is used to quantify the debond energy (adhesion) of encapsulant and backsheet structures of 32 modules collected from the field. The collected population of modules contains both those that have remained intact and those with instances of either or both encapsulant and backsheet delamination. From this survey, initial threshold values (an adhesion value above which a module should remain intact throughout its lifetime) for encapsulant and backsheet interfaces are proposed. For encapsulants this value is ~ 160J/m 2 and for backsheets ~ 10J/m 2 . Here, it is expected that these values will continue to be refined and evolve as the width-tapered cantilever beam method gets adopted by the PV industry, and that they may aid in the future improvement of accelerated lifetime tests and the development of new, low-cost materials.

14 SOLAR ENERGY↗
DOE OSTI2018

CLARITY reveals a more protracted temporal course of axon swelling and disconnection than previously described following traumatic brain injury

Abstract Diffuse axonal injury (DAI) is an important consequence of traumatic brain injury (TBI). At the moment of trauma, axons rarely disconnect, but undergo cytoskeletal disruption and transport interruption leading to protein accumulation within swellings. The amyloid precursor protein (APP) accumulates rapidly and the standard histological evaluation of axonal pathology relies upon its detection. APP+ swellings first appear as varicosities along intact axons, which can ultimately undergo secondary disconnection to leave a terminal “axon bulb” at the disconnected, proximal end. However, sites of disconnection are difficult to determine with certainty using standard, thin tissue sections, thus limiting the comprehensive evaluation of axon degeneration. The tissue‐clearing technique, CLARITY, permits three‐dimensional visualization of axons that would otherwise be out of plane in standard tissue sections. Here, we examined the morphology and connection status of APP+ swellings using CLARITY at 6 h, 24 h, 1 week and 1 month following the controlled cortical impact (CCI) model of TBI in mice. Remarkably, many APP+ swellings that appeared as terminal bulbs when viewed in standard 8‐µm‐thick regions of tissue were instead revealed to be varicose swellings along intact axons when three dimensions were fully visible. Moreover, the percentage of these potentially viable axon swellings differed with survival from injury and may represent the delayed onset of distinct mechanisms of degeneration. Even at 1‐month post‐CCI, ~10% of apparently terminal bulbs were revealed as connected by CLARITY and are thus potentially salvageable. Intriguingly, the diameter of swellings decreased with survival, including varicosities along intact axons, and may reflect reversal of, or reduced, axonal transport interruption in the chronic setting. These data indicate that APP immunohistochemistry on standard thickness tissue sections overestimates axon disconnection, particularly acutely post‐injury. Evaluating cleared tissue demonstrates a surprisingly delayed process of axon disconnection and thus longer window of therapeutic opportunity than previously appreciated. Intriguingly, a subset of axon swellings may also be capable of recovery.

Weber, Maura T.↗
DOE OSTI2014

SU-E-T-45: Antibody Mean Residence Time in Blood and Its Correlation with Protein Molecular Weight

Purpose: Animal biodistribution data are required prior to introducing a new radiopharmaceutical into clinical trials. Protein engineering, using recombinant DNA techniques can produce a large number of related (cognate) antibodies to a given molecular target. Thus, it is important that these constructs be numerically related to one another via a single criterion. In the following, we use the mean residence time (MRT) in murine blood as this criterion. Methods: Five cognate anti-CEA (Carcinoembryonic Antigen) antibodies were compared with regard to their MRT in whole blood of CEA-positive tumor-bearing (LS174T) mice. MRT was defined by blood AUC (area under the curve) divided by the initial blood uptake value; all in units of percent injected dose per gram (%ID/g). Cognates included single chain scFv (25 kDa), diabody (50 kDa), minibody (80 kDa), F(ab')2 (120 kDa), and intact (155 kDa) forms of the murine cT84.66 antibody against CEA. All were labeled with radioactive iodine. Results: The agents, in the sequence listed, exhibited MRT values of 1.16 +/- 0.01 h, 0.99 h, 5.06 +/- 0.70 h, 6.61 +/- 0.36 h, and 59.3 +/- 2.4 h respectively. Because of the monotonic nature of the sequence, a linear correlation analysis was performed between molecular weight (MW) and MRT or ln(MRT) of the 5 proteins. Probability of random correlation was 0.10 for MRT and 0.01 for ln(MRT). Conclusion: MRT values of cognate anti-CEA antibodies were found to be a monotonically increasing sequence with respect to MW. Cognate MW values correlated best to ln(MRT) of the protein species. Thus MRT was proportional to an exponential function of molecular weight. The extended intact antibody circulation time presumably reflected its relatively maximal MW. Presence of an intact FC segment on this native antibody may also have influenced these results.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-422: Detection of Optimal Tangential Partial Arc Span for VMAT Planning in IntactLeft-Breast Treatment

Purpose: This study was designed to investigate an appropriate arc span for intact partial Left breast irradiation by VMAT planning. Methods: Four cases of carcinoma left intact breast was chosen randomly for this study. Both medial tangential and left-lateral tangential arc (G20°, G25°, G30°, G35°, G40°) were used having the same length and bilaterally symmetric. For each patient base plan was generated for 30° arc and rest of other arc plans were generated by keeping all plan parameters same, only arc span were changed. All patient plans were generated on treatment planning system Monaco (V 5.00.02) for 50 Gy dose in 25 fractions. PTV contours were clipped 3 mm from skin (patient). All plans were normalized in such a way that 95 % of prescription dose would cover 96 % of PTV volume. Results: Mean MU for 20°, 25°, 30°, 35° and 40° were 509 ± 18.8, 529.1 ± 20.2, 544.4 ± 20.8, 579.1 ±51.8, 607.2 ± 40.2 similarly mean hot spot (volume covered by 105% of prescription dose) were 2.9 ± 1.2, 3.7 ± 3.0, 1.5 ± 1.7, 1.3±0.6, 0.4 ± 0.4, mean contralateral breast dose (cGy) were 180.4 ± 242.3, 71.5 ± 52.7, 76.2 ± 58.8, 85.9 ± 70.5, 90.7 ± 70.1, mean heart dose (cGy) were 285.8 ± 87.2, 221.2 ± 62.8, 274.5 ± 95.5, 234.8 ± 73.8, 263.2 ± 81.6, V20 for ipsilateral lung were 15.4 ± 5.3, 14.3 ± 3.6, 15.3 ± 2.9, 14.2 ± 3.9, 14.7 ± 3.2 and V5 for ipsilateral lung were 33.9 ± 8.2, 31.0 ± 3.5, 42.6 ±15.6, 36.4 ± 12.9, 37.0 ± 7.5. Conclusion: The study concluded that appropriate arc span used for tangential intact breast treatment was optimally 30° because larger arc span were giving lower isodose spill in ipsilateral lung and smaller arc were giving heterogeneous dose distribution in PTV.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-536: Contra-Lateral Breast Study for Prone Versus Supine Patients

Purpose: There are several advantages to utilizing the prone technique for intact breast cancer patients. However, as the topography changes, accompanied by the influence of a supporting breast board and patient treatment couch, the question that arises is to whether there is a concern for contralateral breast dose for intact breast cancer patients being treated with this technique. Methods: An anthropomorphic phantom with breast mounds to duplicate intact breast cancer treatment was planned in prone and supine position. Two tangential beams were executed in the similar manner for as the radiotherapy planning system. For the prone setup, a breast dense foam board was used to support the phantom. A grid of 24 OSL nanodots was placed at 6cm, 4cm, and 2cm apart from the medial border for both prone and supine setups. The phantom was set up using megavoltage imaging and treated as per plan. Additional, a similar study was performed on a patient treated in prone position. Results: Overall, the contralateral breast dose was generally higher for prone setups at all locations especially when close to the medial border. The average mean dose was found to be 1.8%, 2.5% of the prescribed dose for supine respectively prone position. The average of the standard deviation is 1.04%, 1.38% for supine respectively prone position. As for patient treated in prone position average mean dose was found to be 1.165% of the prescribed dose and average of the standard deviation is 9.456%. Conclusion: There is minimal influence of scatter from the breast board. It appears that the volatility of the setup could lead to higher doses than expected from the planning system to the contralateral breast when the patient is in the prone position.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Soil Water Retention and Hydraulic Conductivity Data and Model at Trail Creek in Taylor River Watershed, Colorado 2024-2025

This data package includes soil water retention and hydraulic conductivity data and model fitting results from measurements of ex-situ soil samples and in-situ soil sensors near Trail Creek. Soil water retention curves (SWRC) characterize soil water content as a function of soil water potential. SWRC depends on soil texture and pore structure and can be used to describe the constraints on biogeochemical processes in terms of soil water availability. In this data package, the sample identification follows the format TR-X-Y, where TR refers to Trail Creek, X is the treatment block identifier, and Y is the location identifier. Specifically, TR-ASCC1 is the control treatment block under the Adaptive Silviculture for Climate Change (ASCC) project, and TR-ASCC2 is the clear-cut treatment block. TR-ASCC-EHSn is associated with ecohydrology sites under the East-Taylor Watershed Community Observatory Sites directory, and TR-ASCC-ERTn (upslope n=1) are ecohydrology sites along the electrical resistivity tomography transects. The sample and location information can be found in metadata.csv, and the data from the soil sensors will be included in a future data version when the observation period becomes sufficiently long for data analysis. Sampling and Measurements Each sample falls into one of the two sampling methods – (1) intact cores or (2) soil sensors – and one of the two measurement methods – (a) laboratory or (b) in-situ. The intact cores were measured using the laboratory methods, which include measurements of soil water potential (HYPROP & WP4C, METER), saturated (KSAT, METER) and unsaturated hydraulic conductivity (HYPROP). The in-situ method uses a pair of co-located soil sensors to measure volumetric water content (TEROS12, METER) and soil water potential (TEROS21, METER), and the hydraulic conductivity was not measured. In comparison, the laboratory methods progress from full saturation to dry conditions, and the in-situ method includes both dry-to-wet and wet-to-dry cycles. The sampling and measurement methods for each sample can be found in metadata.csv, and more information about the measurements is detailed in the Methods section below. Models Retention and hydraulic conductivity data were fitted with four van-Genuchten-type models (specified by “model_name” column in the files): (1) traditional constrained van Genuchten model (“vG_constrained”), (2) traditional unconstrained van Genuchten model (“vG_unconstrained”), (3) PDI-variant of the constrained van Genuchten model (“vG_constrained_PDI”), and (4) PDI-variant of the unconstrained van Genuchten model (“vG_unconstrained_PDI”). The difference between the constrained (1: n) and the unconstrained (2: n, m) van Genuchten models is the number of pore-size distribution parameters in the model equations, giving the unconstrained model more degrees of freedom when fitting the data. Between the traditional and the PDI-variant models, model fitting differs the most at the dry end of the measurements. The traditional models allow infinite suction at the residual water content (water content does not drop below residual water content), and the PDI-variant models enforce a soil water potential value of pF=6.8 (~ -630 MPa) at oven-dryness (water content reaches 0). The inclusion of the van-Genuchten-type models is due to their common application. If other retention models are required, users can access the data in data.csv for further data fitting. More information about the models can be found in the Methods section below. Fitting Tasks The model fitting can be categorized into three levels of tasks (specified by “fitting_task” column in the files). Level 1 (“fit_retention”) only includes retention data fitting (the only level available for the in-situ method). Level 2 (“fit_retention_conductivity”) includes both retention and hydraulic conductivity data fitting, and the saturated hydraulic conductivity (Ks, a parameter of the hydraulic conductivity functions) is fixed by the measurements from KSAT. Level 3 (“fit_retention_conductivity_Ks”) also includes both retention and hydraulic conductivity data fitting, but Ks is a fitted parameter without the constraints from KSAT measurements. Among the same retention models (e.g. vG_constrained models of the same sample), level 1 should produce the best retention data fitting. Level 2 should have the highest misfit of the retention and hydraulic conductivity data, because the retention and hydraulic conductivity functions share common model parameters, and the unsaturated hydraulic conductivity (HYPROP) data fitting is subject to Ks measured independently by KSAT. Level 3 should have mid-level misfits of the retention and hydraulic conductivity data. While level 3 fits the hydraulic conductivity data better than level 2, the fitted Ks value might be unreasonable due to the lack of constraints at the wet end of the measurements. General recommendation when using this data package: (1) Choice of sampling methods: Intact cores might suffer from sample gaps that would lead to overestimation of Ks (sample gaps can be inferred from the “soil_sample_volume” column in metadata.csv when the value is < 249). In-situ method has higher uncertainty in characterizing the wet end of the SWRC because of sensor limitations and the difficulty in reaching full saturation under natural conditions. (2) Choice of fitting tasks: When only retention data is needed, level 1 (“fit_retention”) should be prioritized. When both retention and hydraulic conductivity data are needed, level 2 (“fit_retention_conductivity”) could be prioritized. (3) Choice of models: This could depend on what the downstream models call for. If no specific model is required, model misfit could be used as a ranking criterion. Model misfit values in terms of RMSE can be found in model_parameters.csv. The following files are included in this data package: (1) metadata.csv – This file includes the general information of each sample, including location (description, geocoordinates, elevation), sampling and measurements details (method, depth, time or period, volume, instruments), and soil physical properties (bulk density, saturated hydraulic conductivity, only applicable to physical soil samples). (2) data.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity data of each sample. Column “instrument” specifies the instrument (HYPROP, WP4C, or TEROS) used to perform the measurements. (3) model_fit.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity fitted from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the variable does not apply to that fitting task. (4) model_parameters.csv – This file includes the fitted model parameters, model misfits, and conventional water content thresholds (field capacity and wilting point) from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the parameter does not apply to that model and/or that fitting task. (5) data_Ks.csv – This file includes the saturated hydraulic conductivity measurements from KSAT. (6) /figure/*.png – This folder includes three quick visualizations of the data, retention model fitting results and misfits, and hydraulic conductivity model fitting results, misfits, and parameters. The model fitting results are separated by samples and fitting tasks and colored by models. Zoom-in required. (7) /hyprop/*.bdhx – This folder includes proprietary hyprop files that require the free Labros SoilView-Analysis (METER) to open. Users can explore data fitting using other retention models (i.e. Brooks-Corey, Fredlund-Xing, Kosugi, bimodal models). Be aware that Ks value is pre-entered under “Fitting tab, Conductivity functions parameters” for level 2 fitting. If the value is lost, please refer to metadata.csv under “Ks” column. (8) Six file-level metadata that summarize file, header, column, and variable information of all files. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

EARTH SCIENCE > LAND SURFACE > SOILS↗
DOE OSTI2014

Comparison of fission product release predictions using PARFUME with results from the AGR-1 safety tests

Safety tests were conducted on fourteen fuel compacts from AGR-1, the first irradiation experiment of the Advanced Gas Reactor (AGR) Fuel Development and Qualification program, at temperatures ranging from 1600 to 1800°C to determine fission product release at temperatures that bound reactor accident conditions. The PARFUME (PARticle FUel ModEl) code was used to predict the release of fission products silver, cesium, strontium, and krypton from fuel compacts containing tristructural isotropic (TRISO) coated particles during the safety tests, and the predicted values were compared with experimental results. Preliminary comparisons between PARFUME predictions and post-irradiation examination (PIE) results of the safety tests show different trends in the prediction of the fractional release depending on the species, and it leads to different conclusions regarding the diffusivities used in the modeling of fission product transport in TRISO-coated particles: • For silver, the diffusivity in silicon carbide (SiC) might be over-estimated by a factor of at least 102 to 103 at 1600°C and 1700°C, and at least 10 to 102 at 1800°C. The diffusivity of silver in uranium oxy-carbide (UCO) might also be over-estimated, but the available data are insufficient to allow definitive conclusions to be drawn. • For cesium, the diffusivity in UCO might be over-estimated by a factor of at least 102 to 103 at 1600°C, 105 at 1700°C, and 103 at 1800°C. The diffusivity of cesium in SiC might also over-estimated, by a factor of 10 at 1600°C and 103 at 1700°C, based upon the comparisons between calculated and measured release fractions from intact particles. There is no available estimate at 1800°C since all the compacts heated up at 1800°C contain particles with failed SiC layers whose release dominates the release from intact particles. • For strontium, the diffusivity in SiC might be over-estimated by a factor of 10 to 102 at 1600 and 1700°C, and 102 to 103 at 1800°C. These values might be somewhat over-estimated because the strontium retention during irradiation cannot be assessed a priori, which affects the magnitude of the calculated release during safety testing. The diffusivity of strontium in UCO cannot be derived from these heating tests, but it is assumed to be modeled correctly using the IAEA recommended value for kernel diffusivity. • For krypton, there is no reliable release data for compacts heated up at 1600°C, which includes all the compacts containing only intact particles. At 1700 and 1800°C, comparisons show an over-prediction of the release from compacts containing particles with failed SiC by 1 to 1.5 orders of magnitude. The available data from these heating tests do not allow to determine which of the TRISO-coating’s layers diffusivities are under or over-estimated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Analysis of Selected Legacy 85 Kr Samples

Legacy samples composed of 85 Kr encapsulated in solid zeolite 5A material and five small metal tubes containing a mixture of the zeolite combined with a glass matrix resulting from hot isostatic pressing have been preserved. The samples were a result of krypton R&D encapsulation efforts in the late 1970s performed at the Idaho Chemical Processing Plant. These samples were shipped to Oak Ridge National Laboratory (ORNL) in mid-FY 2014. Upon receipt the outer shipping package was opened, and the inner package, removed and placed in a radiological hood. The individual capsules were double bagged as they were removed from the inner shipping pig and placed into individual glass sample bottles for further analysis. The five capsules were then x-ray imaged. Capsules 1 and 4 appear intact and to contain an amorphous mass within the capsules. Capsule 2 clearly shows the saw marks on the capsule and a quantity of loose pellet or bead-like material remaining in the capsule. Capsule 3 shows similar bead-like material within the intact capsule. Capsule 5 had been opened at an undetermined time in the past. The end of this capsule appears to have been cut off, and there are additional saw marks on the side of the capsule. X-ray tomography allowed the capsules to be viewed along the three axes. Of most interest was determining whether there was any residual material in the closed end of Capsule 5. The images confirmed the presence of residual material within this capsule. The material appears to be compacted but still retains some of the bead-like morphology. Based on the nondestructive analysis (NDA) results, a proposed path forward was formulated to advance this effort toward the original goals of understanding the effects of extended storage on the waste form and package. Based on the initial NDA and the fact that there are at least two breached samples, it was proposed that exploratory tests be conducted with the breached specimens before opening the three intact capsules. Portions of these would be analyzed to determine the fraction of krypton/xenon remaining in the matrix and the amount of rubidium remaining in the matrix. The inner surface of the breached capsules would be examined for corrosion. The materials contained in Capsules 2 and 5 have been examined. There appears to be a relatively uniform distribution of Kr and Rb throughout the pellets examined. The chemical composition of the pellets appears to be consistent with 5A molecular sieves. The material contained within Capsule 5 showed ~1 at. % lead. The origin of the Pb is currently indeterminate. X-ray diffraction analysis shows a significant shift from the 5A structure, most likely due to the Kr encapsulation / sintering process that occurred when the samples were made. The capsule walls were also examined and showed extensive corrosion throughout. Elemental mapping of the capsule material appeared consistent with carbon steel, while the weld material appeared consistent with a stainless steel. The interior surface of the capsule appeared to have a layer of material containing Al, Si, and Ca similar to the 5A molecular sieve. Analysis for Rb within the corrosion sites was inconclusive.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Effect of Microstructure Constraints on the Homogenized Elastic Constants of Elastomeric Sylgard/GMB Syntactic Foam.

Previous numerical studies of Sylgard filled with glass microballoons (GMB) have relied on various microstructure idealizations to achieve a large range of volume fractions with high mesh quality. This study investigates how different microstructure idealizations and constraints affect the apparent homogenized elastic constants in the virgin state of the material, in which all GMBs are intact and perfectly bonded to the Sylgard matrix, and in the fully damaged state of the material in which all GMBs are destroyed. In the latter state, the material behaves as an elastomeric foam. Four microstructure idealizations are considered relating to how GMBs are packed into a representative volume element (RVE): (1) no boundary penetration nor GMB-GMB overlap, (2) GMB-GMB overlap, (3) boundary penetration, and (4) boundary penetration and GMB-GMB overlap. First order computational homogenization with kinematically uniform displacement boundary conditions (KUBCs) was employed to determine the homogenized (apparent) bulk and shear moduli for the four microstructure idealizations in the intact and fully broken GMB material states. It was found that boundary penetration has a significant effect on the shear modulus for microstructures with intact GMBs, but that neither boundary penetration nor GMB overlap have a significant effect on homogenized properties for microstructures with fully broken GMBs. The primary conclusion of the study is that future investigations into Sylgard/GMB micromechanics should either force GMBs to stay within the RVE fully and/or use periodic BCs (PBCs) to eliminate the boundary penetration issues. The implementation of PBCs requires the improvement of existing tools in Sandia’s Sierra/SM code.

36 MATERIALS SCIENCE↗
DOE OSTI2018

AGR-3/4 Experiment Preliminary Mass Balance

AGR-3/4 was an experiment primarily aimed at studying fission product transport in graphite and graphitic materials. To accomplish this, 80 designed-to-fail (DTF) particles coated only with a thin pyrocarbon layer were incorporated among the roughly 7500 tristructural isotropic-coated driver fuel particles in each capsule. It was anticipated that intact DTF particles would behave like TRISO particles with SiC layer failures (releasing cesium and other metallic fission products to some extent, but retaining fission gases), and failed DTF particles would behave like TRISO particles with failed TRISO coatings (releasing both cesium and other metallic fission products and fission gases). The DTF particles provided a known source of fission products to migrate out into the fuel compact matrix and out into the surrounding concentric rings of graphite and graphitic matrix material for study. Post-irradiation examinations have focused on measuring the total releases of fission products from the fuel compacts (mass balance) and the spatial distribution of fission products in the rings. The total mass balance is an important parameter for comparison to fission product transport simulations of the AGR-3/4 experiment, and the spatial distribution within carbon rings is being used to derive fission product diffusion coefficients. To determine the fission product mass balance, each of the 12 irradiation capsules was disassembled, and their component parts analyzed via gamma counting and destructive leach or burn-leach methods. In “standard” capsules (Capsules 1, 3-5, 7-8, 10, and 12), inner rings, outer rings, sink rings, spacers, foils, felts, and through tubes were all analyzed for gamma-emitting fission products. Beta-emitting Sr-90 was measured as well, but because of the analysis program on the inner and outer rings, the Sr-90 inventory of the inner and outer rings is not yet available. “Fuel body” Capsules 2, 6, 9, and 11 were retained intact for future heating tests; thus, the inner and outer rings from these capsules were not measured. The most commonly detected radionuclide fission products were Ag-110m, Cs-134, Cs-137, Eu-154, Eu-155, and Sr-90. Sb-125 was also frequently detected in the sink rings and spacers; however, the zircaloy spacers used in Capsules 1 through 6 contained natural antimony that transmuted to Sb-125 and made it impossible to separate Sb-125 released from the fuel from that generated in the spacers. Summing the fission product inventory measured on each capsule component made it clear that the presence of 80 DTF particles in each capsule resulted in noticeably higher releases of cesium, europium, and strontium from AGR-3/4 fuel when compared to AGR-1 fuel which did not have DTF particles. Greater than 30 particles worth of Cs-134 was measured outside of the fuel compacts in Capsules 3-5, 7, 8, and 10. In Capsule 11 (an intact fuel body for which the inner and outer rings were not measured), 26 particle equivalents of Cs-134 was measured outside of the outer ring. Based on experience from AGR 1, it is very unlikely that any driver particles failed during the irradiation; therefore, this cesium is assumed to be overwhelmingly dominated by release from DTF particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Demonstration of acoustic monitoring for structural health of microreactors: Through use of neural networks and resonant ultrasound spectroscopy

Nuclear microreactors prioritize modularity and portability and are intended to be a cost-effective technology for non-conventional nuclear markets. As such, the development of microreactors into a safe and feasible solution for energy security applications will necessitate the development of non-destructive technologies to monitor the integrity of inaccessible reactors components during operation. This demonstration applies linear and nonlinear acoustic techniques, in combination with machine learning, to detect and classify mechanical changes (stress and damage) in a test article which are broadly representative of potential operating challenges within a functioning microreactor. All necessary data has been collected for this demonstration, with minor experimental issues identified that can be addressed in follow-on work. Motivated by the expected conditions within a functioning microreactor, we have demonstrated our monitoring techniques on a core-block-like test article using an unstructured excitation source that approximates the noisy acoustic environment expected during reactor operation. At all stress states mechanically applied to the test article, a machine learning model using an artificial neural network was able to classify with 100% accuracy whether a 3D laser vibrometry point measurement was made on an intact or artificially defective test article. Further, model predictions about whether the defect interface was rough or smooth were 95% accurate, indicating the ability of acoustic techniques to recover defect characteristics. Resonant ultrasound spectroscopy (RUS) was also applied to the dataset to provide further quantitative insights about material properties. RUS analysis was ultimately hampered by several minor experimental and data issues, limiting results to certain cases for this demonstration. Last, analysis using nonlinear RUS exhibited sensitivity to changing levels of applied stresses for each intact and defective state. As presented in this demonstration, acoustic monitoring exhibits sensitivity to stress changes, which are of concern due to high thermal gradients expected during startup and operation. Further, our techniques distinguish between measurements made on intact and damaged test articles.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Structural Dynamic Analysis of Spent Nuclear Fuel

This unlimited distribution milestone report is the deliverable for M2SF-19PN010202014. This report completes the modeling and analysis related to the Equipos Nucleares Sociedad Anónima/U.S. Department of Energy (ENSA/DOE) spent nuclear fuel (SNF) multimodal transportation test (MMTT) campaign performed in 2017. A previous report studied the shock and vibration data generated during the MMTT and determined effective modeling and analysis methodologies and strategies. This report completes the modeling and analysis activity by applying the structural dynamic analysis models and methods to the Atlas railcar system. This analysis demonstrates that the MMTT configuration provided a conservative, bounding shock and vibration environment for SNF in comparison to finite element model results that are configured to represent the Atlas railcar system and all of its SNF package combinations. Additionally, this report establishes a technical basis for recommending that no further analysis is necessary to demonstrate that SNF cladding will remain intact during shock and vibration loading conditions that occur during normal conditions of transportation (NCT). 10 CFR 71.71 defines package tests to demonstrate acceptable package performance under NCT conditions. The focus of this work is to demonstrate that SNF cladding will remain intact within the package while it is subjected to what 10 CFR 71.71 calls: Vibration normally incident to transport. The MMTT recorded negligible shock and vibrations on the SNF cladding during the test campaign, and this analysis supports the conclusion that intact fuel rods carried in any current SNF transportation package will experience similar, negligible, shock and vibration conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Analysis of Silver Release from Furnace-Tested TRISO Particles

High temperature testing of intact TRISO particles previously irradiated in the AGR-5/6/7 experiment was performed in the Furnace for Irradiated TRISO Testing (FITT) to directly confirm diffusive release of silver and europium from intact TRISO particles. Testing was conducted from 1,100–1,600°C for exposure times up to 100 h to directly confirm silver through layer release below safety testing temperatures. The FITT analysis showed highest levels of silver release at 1,300–1,400°C which confirms athermal release behaviors previous observed in step-wise and transient safety tests. Additionally, release was non-uniform with some particles releasing a majority of their inventory while others did not appear to release silver under identical testing conditions, which was consistent with historic observations. An assessment of the effective silver diffusion coefficient in the SiC layer was conducted and indicated maximum values in the 1,300–1,400°C range. The magnitude of the calculated diffusion coefficients also exceeded currently accepted diffusion coefficients. The release behavior of europium from intact particles was also analyzed in FITT for at 1,450–1,550°C for 500 h to 750 h. Direct confirmation of europium release below safety testing temperatures was confirmed absent contributions from matrix release. The analysis indicated europium release follows a general Arrhenius behavior and suggests general uniform release and indicates irradiation conditions influence observed release response. Calculated diffusion kinetics agree well with historic experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Discovery top-down proteomics in symbiotic soybean root nodules

Proteomic methods have been widely used to study proteins in complex biological samples to understand biological molecular mechanisms. Most well-established methods (known as bottom-up proteomics, BUP) employ an enzymatic digestion step to cleave intact proteins into smaller peptides for liquid chromatography (LC) mass spectrometry (MS) detection. In contrast, top-down proteomics (TDP) directly characterizes intact proteins including all possible post-translational modifications (PTMs), thus offering unique insights into proteoform biology where combinations of individual PTMs may play important roles. We performed TDP on soybean root nodules infected by the symbiotic Bradyrhizobium japonicum in both the wildtype bacterium and a nifH- mutant, which lacks the ability to fix nitrogen in the soybean root nodule. TDP captured 1648 proteoforms derived from 313 bacterial genes and 178 soybean genes. Leghemoglobin, the most abundant protein in the sample, existed in many truncated proteoforms. Interestingly, these truncated proteoforms were considerably more abundant in the wildtype relative to the nifH- mutant, implicating protease activity as an important factor in nitrogen fixation. Proteoforms with various PTMs and combinations thereof were identified using an unrestricted open modification search. This included less common PTMs such as myristoylation, palmitoylation, cyanylation, and sulfation. In parallel, we collected high resolution MS imaging (MSI) data of intact proteins and biopolymers (<20 kDa due to current technical limitations) from sections of the soybean root nodules using matrix-assisted laser desorption/ionization (MALDI) coupled to high resolution Orbitrap. Several detected proteoforms exhibited unique spatial distributions inside the infection zone and cortex, suggesting functional compartmentalization in these regions. A subset of peaks from the MALDI-MSI were assigned to proteoforms detected in TDP LCMS data based on matching accurate masses. Many of the proteins detected in both LCMS and MALDI-MSI are currently uncharacterized in UniProt: the PTM and spatial information presented here will be valuable in understanding their biological functions. Taken together, our study demonstrates how untargeted TDP approach can provide unique insights into plant proteoform biology. On-going technology developments are expected to further improve TDP coverage for more comprehensive high-throughput analysis of proteoforms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Predicting Saturated Hydraulic Conductivity over Time for Degrading Saltstone Vault Concrete - 20376

At the Savannah River Site (SRS), low-level liquid tank waste is mixed with cementitious materials to produce a solid, monolithic waste form referred to as saltstone. The liquid saltstone mixture is pumped into massive concrete structures referred to as saltstone disposal units (SDUs) for curing and long-term storage. SDUs are vaults made of high performance concrete forming a barrier between saltstone and the surrounding environment. Predicting the long-term performance of SDU vault concrete, as well as the saltstone material itself, is critical to understanding the potential releases of radionuclides to the surrounding environment as described in the Saltstone Disposal Facility (SDF) performance assessment (PA). The hydraulic conductivity profile for SDU vault concrete was conservatively assumed to degrade linearly from the initial saturated hydraulic conductivity of the intact concrete over a long period of time. The initial hydraulic properties of saturated SDU vault concrete have been measured, and the final hydraulic properties of degraded vault concrete are assumed to be the same as the porous backfill material that will surround the vault after closure. The assumed final condition of the vault concrete is also conservative in that it provides a greater estimate of water penetration through the vault than would generally be expected. Therefore, insights that provide more realistic but conservative estimates as to how degradation processes may change the hydraulic properties of the SDU vault concrete, the time dependent relationship of the vault concrete hydraulic properties to degradation (and thus time), and the final hydraulic properties of the vault concrete provides useful additions to the SDF PA. This paper focuses on the assumption that the saltstone vault concrete saturated hydraulic conductivity would decrease linearly as a function of degradation time; this assumption resulted from a worst-case, weighted (by relative layer thickness), arithmetic average of intact and backfill material hydraulic conductivities representing flow parallel to a layered system. This research indicates that the effective saturated hydraulic conductivity of the degraded SDU vault concrete should be based on the relative thickness-weighted geometric mean of the intact and degraded layers hydraulic conductivities. This alternative, which is supported extensively in the relevant literature and evaluated in this paper, leads to a more realistic and defensible estimate of the effective saturated hydraulic conductivity in degraded vault concrete while remaining conservative. The impact of using the more realistic estimate of the effective saturated hydraulic conductivity for the degraded concrete decreases the effective saturated hydraulic conductivity by up to several orders of magnitude for early times (i.e., when the SDU vault concrete is assumed degraded via sulfate attack and carbonation). This revised estimate of the effective saturated hydraulic conductivity has been implemented in the recently revised SDF PA. (authors)

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

Comparison of Gas Phase Fragmentation Behaviors of Nuclear Fuel Cycle Ligands in Lanthanide and Americium Metal Ligand Nitrate Clusters

Introduction (120 words): Transport of metal ions across the aqueous-organic phase boundary is an essential step in a hydrometallurgical nuclear fuel reprocessing strategy. The study of transport agents for nuclear fuel elements is imperative to guide the design of ligands that boost the separation efficiency of the recovery process from fission products. However, limited studies have been made on the chemistry of these transport agents when complexing with transuranic elements in gas-phase where all surrounding factors are essentially excluded. This work investigates the reagent ligand complexations to transuranic and other metals and their dissociations in the gas phase. Comparisons are made between 4f and 5f elements and between ligands. Methods (120 words): (N,N-diisobutylcarbamoylmethyl)phenyloctylphosphine oxide (CMPO) and N,N,N',N'-tetraoctyldiglycolamide (TODGA) have been selected to complex with metal nitrates. The actinide americium and lanthanides neodymium, samarium, and europium were investigated as part of this work. The lanthanides were selected to act as size and electron configuration analogues of the minor actinides. Metal complexes with two ligands and two nitrates ([M(NO3)2(CMPO)2]+, for example) are studied in Bruker micrOTOF-Q II mass spectrometer equipped with collision-induced dissociation capability. The comparisons of the mass spectra are made in groups of homogenous ligands and mixed TODGA-CMPO ligands clusters. Comparisons are also made based on the complexed metals (Am and lanthanides). Preliminary data (300 words): Collision-induced dissociation mass spectrometry data are collected on two ligands complexed with metal nitrates where the two ligands are homogenous, with (CMPO)2 or (TODGA)2, or heterogeneous, with (TODGA)(CMPO). Several fragmentation patterns are observed among complexes with the CMPO ligand whereas the TODGA ligand commonly dissociates intact from the complex. Most of the metal complexes exhibit similar fragmentation patterns, but there are a few notable deviations in fragmentation patterns between the Am and Ln-bearing complexes. For the [M(CMPO)2(NO3)2]+ complexes, the initial loss of nitrate in the form of nitric acid is observed in all four complexes. However, [Am(CMPO)2(NO3)2]+ exhibits an additional fragmentation not found in the lanthanide complexes. Also, a significantly different ratio of the second nitric acid loss is found in the Am complex. These deviations may indicate the different interaction behaviors between actinides and lanthanides. The [M(TODGA)2(NO3)2]+ complexes exhibit the fragmentation as the loss of one TODGA ligand as an intact form and the loss of nitrate as nitric acid. The Am complex exhibits an additional fragmentation after losing the TOGDA ligand, which is not observed among the Ln complexes. The heterogeneous [M(TODGA)(CMPO)(NO3)2]+ complexes exhibit both similarities and differences between the Am and Ln complexes. For example, the heterogenous Am complex does not exhibit the loss of an intact TODGA ligand while all three Ln complexes do. This indicates that TODGA may bind more strongly to Am than Ln. Additionally, the intensity of the loss of CMPO ligand (as partially or whole) is found to be significantly larger than that of the loss of TODGA (as partially of whole) indicating that TODGA is bound to the metal significantly stronger than CMPO. Planned computational analysis will help understand the deviation in fragmentation behaviors between americium and lanthanide metal centers, or between TODGA and CMPO ligands. Novel aspect (20 words): Gas-phase actinide and lanthanide complex formation and fragmentation provide insight into the coordination environment differences of f-element metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗