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Overview of GSICS visible calibration methods.

Global Space-based Inter-Calibration System (GSICS) is an international collaborative effort initiated in 2005 by the World Meteorological Organization (WMO) and the Coordination Group for Meteorological Satellites (CGMS) to 1-monitor, 2-improve and 3-harmonize the quality of observations from operational weather and environmental satellites of the Global Observing System (GOS). GSICS aims at ensuring consistent accuracy among space-based observations worldwide for climate monitoring, weather forecasting, and environmental applications by 1-monitoring instrument performance, 2-operational inter-calibration of satellite instruments, 3-radiometrically scaling observations to absolute reference standards, 4-recalibration of archived datasets. Although many of the GSIC visible inter-calibration methods are based on medium pixel-level imagers such as MODIS, VIIRS, AVHRR, and geostationary sensors, the methods are applicable to high spatial resolution imagery such as Landsat. For sensor inter-calibration efforts, coincident ray-matched reflectance pairs are used to transfer the calibration from the reference to the target instrument. Spectral band adjustment factors (SBAF) are applied to account for any spectral band differences. For sensor stability monitoring, PICS, deep convective cloud (DCC) and polar ice Earth viewed targets are utilized. GSICS uses the moon for stability monitoring by using the GSICS Implementation of the USGS Robotic Lunar Observatory (ROLO) model (GIRO). GSICS is looking forward to the launch of CLARREO on the international space station (ISS) in 2023. The CLARREO hyperspectral reflective solar band (RSB) sensor will establish an absolute calibration reference in space, which will characterize invariant targets and will inter-calibrate concurrent sensors. Examples of these calibration methods will be presented at the workshop.

Visible calibration methods↗

DOE OSTI2019

Critical Properties of Perovskite Manganese Oxides Pr{sub 1−x}Ba{sub x}MnO{sub 3}

The critical properties of polycrystalline Pr{sub 1−x}Ba{sub x}MnO{sub 3} (x = 0.13 and 0.23) samples prepared by using a standard ceramic fabrication method were investigated. Pr{sub 1−x}Ba{sub x}MnO{sub 3} exhibited a second-order magnetic transition. As per the modified Arrott plot method and double logarithmic M-μ{sub 0}H curve, the critical exponents (CE) were calculated as β = 0.459 ± 0.03, γ = 1.346 ± 0.02, δ = 4.32 ± 0.04, and T{sub C} ≈ 130 K, for x = 0.13, and β = 0.424 ± 0.03, γ = 1.362 ± 0.02, δ = 4.19. ± 0.03, and T{sub C} ≈ 163 K, for x = 0.23. To confirm the reliability of such CE values, the M (H) data of Pr{sub 1−x}Ba{sub x}MnO{sub 3} were checked by the scaling equation M(H, t) = |t|{sup β}f{sub ±}(H/|t|{sup β + γ}), where t=(T/(T{sub C}))−1 refers to the reduced temperature, f{sub ±} is the scaling function above (+)/below (−) T{sub C}. The β values for Pr{sub 1−x}Ba{sub x}MnO{sub 3} (x = 0.13 and 0.23) are between β = 0.365 (3D Heisenberg exponent) and β = 0.5 (mean-field exponent), whereas γ values are fairly close to γ = 1.386. This reveals long- and short-range order coexisting in Pr{sub 1−x}Ba{sub x}MnO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Neural network based fast prediction of β N limits in HL-2M

Artificial neural networks (NNs) are trained, based on the numerical database, to predict the no-wall and ideal-wall β N limits, due to onset of the n = 1 ( n is the toroidal mode number) ideal external kink instability, for the HL-2M tokamak. The database is constructed by toroidal computations utilizing both the equilibrium code CHEASE (Lütjens et al 1992 Comput. Phys. Commun. 69 287) and the stability code MARS-F (Liu et al 2000 Phys. Plasmas 7 3681). The stability results show that (1) the plasma elongation generally enhances both β N limits, for either positive or negative triangularity plasmas; (2) the effect is more pronounced for positive triangularity plasmas; (3) the computed no-wall β N limit linearly scales with the plasma internal inductance, with the proportionality coefficient ranging between 1 and 5 for HL-2M; (4) the no-wall limit substantially decreases with increasing pressure peaking factor. Furthermore, both the NN model and the convolutional neural network (CNN) model are trained and tested, producing consistent results. The trained NNs predict both the no-wall and ideal-wall limits with as high as 95% accuracy, compared to those directly computed by the stability code. Additional test cases, produced by the Tokamak Simulation Code (Jardin et al 1993 Nucl. Fusion 33 371), also show reasonable performance of the trained NNs, with the relative error being within 10%. The constructed database provides effective references for the future HL-2M operations. The trained NNs can be used as a real-time monitor for disruption prevention in the HL-2M experiments, or serve as part of the integrated modeling tools for ideal kink stability analysis.

Physics↗

DOE OSTI2015

SU-D-304-03: Small Field Proton Dosimetry Using MicroDiamond and Gafchromic Film

Purpose: Certain dosimetric characteristics continue to make proton beam therapy an appealing modality for cancer treatment. The proton Bragg peak allows for conformal radiation dose delivery to the target while reducing dose to normal tissue and organs. As field sizes become very small the benefit of the Bragg peak is diminished due to loss of transverse equilibrium along the central beam axis. Furthermore, aperture scattering contributes additional dose along the central axis. These factors warrant the need for accurate small field dosimetry. In this study small field dosimetry was performed using two different methods. Methods: Small field dosimetry measurements were performed using a PTW microdiamond detector and Gafchromic EBT2 film for aperture sizes ranging from 0.5cm to 10cm and a proton range in water of 10cm to 27cm. The measurements were analyzed and then compared to each other and to reference dosimetry data acquired with a Markus chamber. Results: A decrease in normalized output is observed at small field sizes and at larger ranges in water using both measurement methods. Also, a large variation is observed between the output measurements by microdiamond and film at very small field sizes. At the smallest aperture, normalized output ranged from 0.16 to 0.72 and the percent difference between both measurement methods ranged from 36% to 70% depending on proton range. At field sizes above 5cm the film and microdiamond agree within 3%. Conclusion: Although both measurement methods exhibit a general decrease in output factor at small field sizes, dosimetric measurements for small fields using these two methods can vary significantly. Dosimetry under standard conditions is not sufficient to correctly model the dose distributions and outputs factors for small field sizes, additional small field measurements should be performed.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Appalachian Basin Play Fairway Analysis Thermal Risk Factor and Quality Analyses

*This submission revises the analysis and products for Thermal Quality Analysis for the northern half of the Appalachian Basin (https://gdr.openei.org/submissions/638)* This submission is one of five major parts of a Low Temperature Geothermal Play Fairway Analysis. Phase 1 of the project identified potential Geothermal Play Fairways within the Appalachian basin of Pennsylvania, West Virginia and New York. This submission includes a subset of the necessary shapefiles, rasters, datasets, code, and references to code repositories that were used to create the thermal resource and risk factor maps as part of the project. This subset is those contents that were improved upon during calendar year 2016. Figures are provided as examples of some shapefiles and rasters. See also: Final Report: Low Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (https://gdr.openei.org/submissions/899). The 2015 data submission should be visited to obtain: 1) the regional standardized 1 square km grid used in the project as points (cell centers), polygons, and as a raster, 2) the raw well data for the state well temperature databases, 3) the COSUNA section shapefile and formation thermal conductivities by state as *.xlsx files, 4) the sediment thickness map and 30 m Digital Elevation Model for the Appalachian Basin as GeoTIFF raster files, 5) the BHT correction sections shapefile and drilling fluid databases as *.csv files, 6) the unbuffered interpolation regions as shapefiles, 7) several 50 km buffered interpolation regions as shapefiles, 8) several gridded interpolation regions as raster files, 9) an R script for organizing the thermal data and running the local spatial outlier analysis, 10) shapefiles and rasters for the prediction, uncertainty, and cross validation of the temperature at 1.5 km, 2.5 km, and 3.5 km depth, 11) shapefiles and rasters for the prediction, uncertainty, and cross validation depth to 100 degrees C, 12) an ArcGIS toolbox for thermal risk factor models, 13) an ArcGIS model for extracting results specific to each county of interest, 14) thermal resource cross section plots, 15) the geothermal Play Fairways.

15 GEOTHERMAL ENERGY↗

DOE OSTI2016

Final Report of a CRADA Between Pacific Northwest National Laboratory and Cummins, Incorporated (CRADA No.PNNL/283): “Enhanced High and Low Temperature Performance of NO x Reduction Catalyst Materials”

The NO x Storage-Reduction (NSR, also known as lean-NO x trap – LNT), is based upon the concept of storing NO x as nitrates over storage components, typically barium species, during a lean-burn operation cycle and then reducing the stored nitrates to N 2 during fuel-rich conditions over a precious metal catalyst [1]. NO x Selective Catalytic Reduction (SCR), on the other hand, is accomplished by deliberately introducing reductant urea into the engine exhaust to reduce NO x with the aid of a Cu(Fe)/zeolite catalyst [2]. These two technologies have been recognized as the most promising approaches for meeting stringent NO x emission standards for diesel vehicles within the Environmental Protection Agency’s (EPA’s) 2007/2010 mandated limits. For NSR, problems arising from either or both thermal and SO 2 deactivation must be addressed to meet durability standards. For SCR, SO 2 deactivation is less of an issue, but hydrothermal deactivation of the zeolite catalysts must be addressed. With continuing R&D efforts in advanced powertrains, highly novel operating modes for internal combustion engines (ICEs) are being researched in order to meet the very stringent new demands for fuel efficiency (e.g., U.S. ‘‘CAFE’’ standards for average miles/gallon are scheduled to increase dramatically over the next 10–15 years). These new ICE engine operation modes, while highly fuel-efficient, result in much lower exhaust temperatures than current engines; temperatures so low that it is hard to imagine how the current catalytic emission control technologies will be able to function. For example, while steady-state operation of the NO x reduction technology at 150 °C may be required, current ‘‘light-off’’ temperatures for CHA-based zeolite catalysts are closer to 200 °C. Therefore, understanding low-temperature limitations in NO x reduction has become one of the most daunting challenges in R&D on new catalyst materials and processes that can effectively eliminate emissions at these quite low exhaust temperatures. This project has two clear focuses: (1) development of potassium-based high-temperature NSR materials, and studying their key causes of deactivation and methods of regeneration. By comparing results obtained on ‘Simple Model’ Pt-K/Al 2 O 3 with ‘Enhanced Model’ Pt-K/ MgAlO x and Pt-K/TiO 2 materials, we have developed an understanding of the role of various additives on the deactivation and regeneration processes. Studies have also been performed on the real commercial samples being used in a Dodge Ram truck with a Cummins diesel emission control system. However, the results about these ‘commercial samples’ will not be covered in this report. Following a brief description of our experimental approach, we will present a few highlights from some of the work performed in this CRADA with more details about these results provided in publications/reports/presentations lists presented at the end of the report. (2) for the Cu and Fe/Chabazite SCR catalysts, since these are so newly developed and references from open literature and industry are nearly absent, our work started from zeolite synthesis and catalyst synthesis methodology development, before research on their low- and high-temperature performance, deactivation, regeneration, etc. was conducted. Again, most work reported here is based on our “model” catalysts synthesized in-house. Work done on the ‘commercial samples’ will not be covered in this report.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Ni and Cr addition to alloy waste forms to reduce radionuclide environmental releases

Reference alloy waste forms (RAW) were fabricated and underwent hybrid corrosion/immersion testing to parameterize the ANL analytical oxidative-dissolution model to enable the calculation of fractional release rates and to determine the effectiveness of Ni and Cr trim additions in reducing release rates of radionuclide surrogates. Figure 1 shows the prototypical multiphase microstructure of the alloys with each phase type contributing about equally to the exposed surface area. The waste forms tested at SRNL were variations of the RAW-6 formulation that uses HT9 as the main alloy component, and are meant to enable evaluation of the impact of Ni and Cr trim additions on the release rates of actinides and Tc-99. The test solutions were deaerated alkaline and acidic brines, ranging in pH 3 to pH 10, representing potential repositories with those conditions. The testing approach consisted of 4 major steps; 1) bare surface corrosion measurements at pH values of 3, 5, 8, and 10, 2) hybrid potentiostatic hold/exposure measurements at pH 3, 3) measurement of radionuclide concentrations and relations to anodic current from potentiostatic holds, and 4) identification of corroding phases using SEM/EDS of electrodes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers

Three-body dispersion interactions are much weaker than their two-body counterpart. However, their importance grows quickly as the number of interacting monomers rises. To explore the numerical performance of correlation methods for long-range three-body dispersion, we performed calculations on eight very simple dispersion-dominated model metal trimers: Na 3 , Mg 3 , Zn 3 , Cd 3 , Hg 3 , Cu 3 , Ag 3 , and Au 3 . One encouraging aspect is that relatively small basis sets of augmented triple-ζ size appear to be adequate for three-body dispersion in the long-range. Coupled cluster calculations were performed at high levels to assess MP3, CCSD, CCSD(T), empirical density functional theory dispersion (D3), and the many-body dispersion (MBD) approach. We found that the accuracy of CCSD(T) was generally significantly lower than for two-body interactions, with errors sometimes reaching 20% in the investigated systems, while CCSD and particularly MP3 were generally more erratic. MBD is found to perform better than D3 at large distances, whereas the opposite is true at shorter distances. When computing reference numbers for three-body dispersion, care should be taken to appropriately represent the effect of the connected triple excitations, which are significant in most cases and incompletely approximated by CCSD(T).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

SU-E-T-456: Impact of Dose Calculation Algorithms On Biologically Optimized VMAT Plans for Esophageal Cancer

Purpose: To evaluate the impact of dose calculation algorithm on the dose distribution of biologically optimized Volumatric Modulated Arc Therapy (VMAT) plans for Esophgeal cancer. Methods: Eighteen retrospectively treated patients with carcinoma esophagus were studied. VMAT plans were optimized using biological objectives in Monaco (5.0) TPS for 6MV photon beam (Elekta Infinity). These plans were calculated for final dose using Monte Carlo (MC), Collapsed Cone Convolution (CCC) & Pencil Beam Convolution (PBC) algorithms from Monaco and Oncentra Masterplan TPS. A dose grid of 2mm was used for all algorithms and 1% per plan uncertainty maintained for MC calculation. MC based calculations were considered as the reference for CCC & PBC. Dose volume histogram (DVH) indices (D95, D98, D50 etc) of Target (PTV) and critical structures were compared to study the impact of all three algorithms. Results: Beam models were consistent with measured data. The mean difference observed in reference with MC calculation for D98, D95, D50 & D2 of PTV were 0.37%, −0.21%, 1.51% & 1.18% respectively for CCC and 3.28%, 2.75%, 3.61% & 3.08% for PBC. Heart D25 mean difference was 4.94% & 11.21% for CCC and PBC respectively. Lung Dmean mean difference was 1.5% (CCC) and 4.1% (PBC). Spinal cord D2 mean difference was 2.35% (CCC) and 3.98% (PBC). Similar differences were observed for liver and kidneys. The overall mean difference found for target and critical structures was 0.71±1.52%, 2.71±3.10% for CCC and 3.18±1.55%, 6.61±5.1% for PBC respectively. Conclusion: We observed a significant overestimate of dose distribution by CCC and PBC as compared to MC. The dose prediction of CCC is closer (<3%) to MC than that of PBC. This can be attributed to poor performance of CCC and PBC in inhomogeneous regions around esophagus. CCC can be considered as an alternate in the absence of MC algorithm.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1995

Relativistic timescale analysis suggests lunar theory revision

The SI second of the atomic clock was calibrated to match the Ephemeris Time (ET) second in a mutual four year effort between the National Physical Laboratory (NPL) and the United States Naval Observatory (USNO). The ephemeris time is 'clocked' by observing the elapsed time it takes the Moon to cross two positions (usually occultation of stars relative to a position on Earth) and dividing that time span into the predicted seconds according to the lunar equations of motion. The last revision of the equations of motion was the Improved Lunar Ephemeris (ILE), which was based on E. W. Brown's lunar theory. Brown classically derived the lunar equations from a purely Newtonian gravity with no relativistic compensations. However, ET is very theory dependent and is affected by relativity, which was not included in the ILE. To investigate the relativistic effects, a new, noninertial metric for a gravitated, translationally accelerated and rotating reference frame has three sets of contributions, namely (1) Earth's velocity, (2) the static solar gravity field and (3) the centripetal acceleration from Earth's orbit. This last term can be characterized as a pseudogravitational acceleration. This metric predicts a time dilation calculated to be -0.787481 seconds in one year. The effect of this dilation would make the ET timescale run slower than had been originally determined. Interestingly, this value is within 2 percent of the average leap second insertion rate, which is the result of the divergence between International Atomic Time (TAI) and Earth's rotational time called Universal Time (UT or UTI). Because the predictions themselves are significant, regardless of the comparison to TAI and UT, the authors will be rederiving the lunar ephemeris model in the manner of Brown with the relativistic time dilation effects from the new metric to determine a revised, relativistic ephemeris timescale that could be used to determine UT free of leap second adjustments.

Deines, Steven D.↗

NASA NTRS1996

Parameter Design and Optimal Control of an Open Core Flywheel Energy Storage System

In low earth orbit (LEO) satellite applications spacecraft power is provided by photovoltaic cells and batteries. To overcome battery shortcomings the University of Maryland, working in cooperation with NASA/GSFC and NASA/LeRC, has developed a magnetically suspended flywheel for energy storage applications. The system is referred to as an Open Core Composite Flywheel (OCCF) energy storage system. Successful application of flywheel energy storage requires integration of several technologies, viz. bearings, rotor design, motor/generator, power conditioning, and system control. In this paper we present a parameter design method which has been developed for analyzing the linear SISO model of the magnetic bearing controller for the OCCF. The objective of this continued research is to principally analyze the magnetic bearing system for nonlinear effects in order to increase the region of stability, as determined by high speed and large air gap control. This is achieved by four tasks: (1) physical modeling, design, prototyping, and testing of an improved magnetically suspended flywheel energy storage system, (2) identification of problems that limit performance and their corresponding solutions, (3) development of a design methodology for magnetic bearings, and (4) design of an optimal controller for future high speed applications. Both nonlinear SISO and MIMO models of the magnetic system were built to study limit cycle oscillations and power amplifier saturation phenomenon observed in experiments. The nonlinear models include the inductance of EM coils, the power amplifier saturation, and the physical limitation of the flywheel movement as discussed earlier. The control program EASY5 is used to study the nonlinear SISO and MIMO models. Our results have shown that the characteristics and frequency responses of the magnetic bearing system obtained from modeling are comparable to those obtained experimentally. Although magnetic saturation is shown in the bearings, there are good correlations between the theoretical model and experimental data. Both simulation and experiment confirm large variations of the magnetic bearing characteristics due to air gap growth. Therefore, the gap growth effect should be considered in the magnetic bearing system design. Additionally, the magnetic bearing control system will be compared to other design methods using not only parameter design but H-infinity optimal control and mu synthesis.

Pang, D.↗

NASA NTRS1997

Baroreflex Function in Rats after Simulated Microgravity

Prolonged exposure of humans to decreased gravitational forces during spaceflight results in a number of adverse cardiovascular consequences, often referred to as cardiovascular deconditioning. Prominent among these negative cardiovascular effects are orthostatic intolerance and decreased exercise capacity. Rat hindlimb unweighting is an animal model which simulates weightlessness, and results in similar cardiovascular consequences. Cardiovascular reflexes, including arterial and cardiopulmonary baroreflexes, are required for normal adjustment to both orthostatic challenges and exercise. Therefore, the orthostatic intolerance and decreased exercise capacity associated with exposure to microgravity may be due to cardiovascular reflex dysfunction. The proposed studies will test the general hypothesis that hindlimb unweighting in rats results in impaired autonomic reflex control of the sympathetic nervous system. Specifically, we hypothesize that the ability to reflexly increase sympathetic nerve activity in response to decreases in arterial pressure or blood volume will be blunted due to hindlimb unweighting. There are 3 specific aims: (1) To evaluate arterial and cardiopulmonary baroreflex control of renal and lumbar sympathetic nerve activity in conscious rats subjected to 14 days of hindlimb unweighting; (2) To examine the interaction between arterial and cardiopulmonary baroreflex control of sympathetic nerve activity in conscious hindlimb unweighted rats; (3) to evaluate changes in afferent and/or central nervous system mechanisms in baroreflex regulation of the sympathetic nervous system. These experiments will provide information related to potential mechanisms for orthostatic and exercise intolerance due to microgravity.

Hasser, Eileen M.↗

NASA NTRSDate not supplied

A Novel Bone Marrow Single Cell Atlas of Mechanotransduction in Microgravity, Normal Gravity, Exercise, and Hindlimb Unloading for WT and CDKN1A-Null Regenerative Mice

Mechanical loading of adult stem cell progenitors is a key factor in modulating their proliferation, differentiation, and tissue regenerative potential, with loading generally promoting tissue formation and unloading mediating tissue loss. To address the role of mechanotransduction in maintaining stem cell-based tissue regenerative health, we generated a single cell transcriptomic atlas mapping responses of femur bone marrow mesenchymal and hematopoietic lineages to a range of altered mechanical loading conditions, both in WT B1629SF2/J mice as well as the p21/CDKN1A-null regenerative mice. We selected the femur marrow compartment as a model because of the diversity and high numbers of stem cell progenitor stages present, and because it undergoes static and cyclic hydrostatic pressure loading associated with weight-bearing and ambulation. Our study included normally loaded mice at 1g, unloading in microgravity during spaceflight as well as tail suspension hindlimb unloading, and voluntary running wheel exercise. Basal, one-year natural aging, and habitat controls were also conducted. Overall, the atlas encompasses 18 different experimental conditions with N=3 mice per condition and includes more than 500,000 single cell expressomes. Key specific findings include: increased mature reticulocyte populations in aging and unloading mice compared to active mice; greater hematopoietic and mesenchymal differentiating progenitors cluster identification in CDKN1A-null samples, especially the exercise model; distinct pseudotime cell trajectory shifts in the hematopoietic lineage for spaceflight and unloaded mice; and shifts in monocytic cell populations toward osteoclastic bone degenerative lineages in unloading and spaceflight samples. Overall mechanical loading shows increased marrow progenitor population differentiation while unloading is associated with increased CDKN1A expression and maintenance of marrow population stemness. Deletion of CDKN1A appears to remove a negative check on progenitor lineages commitment to differentiation. Finally, the Bone Marrow Mechanotransduction Single Cell Atlas will serve as a reference tool for studying marrow regenerative responses across a range of mechanical environments as they relate to CDKN1A status.

single-cell↗

DOE OSTI2026

Microreactor Assembly Transportation Cask Model Description for Criticality Safety Validation Basis Assessment (Rev. 3)

Criticality safety analyses are completed on a transportation cask used for microreactor assembly shipment to provide an example of model and analysis to industry for reproducing this type of study on their microreactor fuel shipment. The fuel assembly considered is based on a gas-cooled microreactor (GC-MR), which utilizes HALEU fuel in the form of TRISO particles and utilizes various design options considered in industry designs. Various versions of this GC-MR assembly were studied, with and without YH 2 moderator, providing similar conclusions. The shipment cask design is revised based on an existing ES-3100 design, developed by Y-12 for the transport of highly enriched uranium (HEU), but is enlarged to hold the GC-MR fuel assembly. Criticality safety analysis for the cask/GC-MR fuel assembly package was performed using the CSAS6 sequence of SCALE6.3.2, utilizing the ENDF/B-VII.1 based continuous energy neutron library, and the analysis strictly follows the guideline from NRC reference reports. Different scenarios, e.g. normal operation, undamaged cask with water flooded, damaged cask with optimal water moderation, have been analyzed and it could be concluded the package would always have a large margin of subcriticality even packed in an infinite array. Sensitivity and similarity analyses are also performed using the TSUNAMI sequence of SCALE6.3.2, and the similarity analysis uses all the experiments from the ICSBEP Handbook with Highly Enriched Uranium (HEU), Intermediate and Mixed Enriched Uranium (IEU) and Low Enriched Uranium (LEU) systems, together with additional ones that are sponsored by the DNCSH program, and selected IRPhEP experiments using TRISO fuel and graphite moderator. These similarity analyses indicate that the dry nominal design has no similar benchmark experiments (ck values greater than 0.8), which may become problematic if more assemblies are shipped together (or a fully loaded core is shipped) and margin to criticality is reduced. However, the cask models with flooded assemblies exhibited similarities to many experiments with c k values greater than 0.8.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

4D ML reconstruction as a tool for volumetric PET-based treatment verification in ion beam radiotherapy

Purpose: An innovative strategy to improve the sensitivity of positron emission tomography (PET)-based treatment verification in ion beam radiotherapy is proposed. Methods: Low counting statistics PET images acquired during or shortly after the treatment (Measured PET) and a Monte Carlo estimate of the same PET images derived from the treatment plan (Expected PET) are considered as two frames of a 4D dataset. A 4D maximum likelihood reconstruction strategy was adapted to iteratively estimate the annihilation events distribution in a reference frame and the deformation motion fields that map it in the Expected PET and Measured PET frames. The outputs generated by the proposed strategy are as follows: (1) an estimate of the Measured PET with an image quality comparable to the Expected PET and (2) an estimate of the motion field mapping Expected PET to Measured PET. The details of the algorithm are presented and the strategy is preliminarily tested on analytically simulated datasets. Results: The algorithm demonstrates (1) robustness against noise, even in the worst conditions where 1.5 × 10{sup 4} true coincidences and a random fraction of 73% are simulated; (2) a proper sensitivity to different kind and grade of mismatches ranging between 1 and 10 mm; (3) robustness against bias due to incorrect washout modeling in the Monte Carlo simulation up to 1/3 of the original signal amplitude; and (4) an ability to describe the mismatch even in presence of complex annihilation distributions such as those induced by two perpendicular superimposed ion fields. Conclusions: The promising results obtained in this work suggest the applicability of the method as a quantification tool for PET-based treatment verification in ion beam radiotherapy. An extensive assessment of the proposed strategy on real treatment verification data is planned.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2026

The Role of Internal Variability in Springtime Arctic Amplification from 1980 to 2022

Arctic amplification (AA) refers to the enhanced warming of the Arctic relative to the global average due to rising greenhouse gases, measured as the ratio of Arctic-mean to global-mean surface air temperature (SAT) trends. From 1980 to 2022, annual-mean AA reached 4.2 (Arctic defined as north of 70°N). Climate models simulate AA but fail to reproduce its magnitude. Sweeney et al. attributed much of this model–observation discrepancy to internal variability. AA shows seasonality and so does the discrepancy. Spring (March–May) shows the largest gap: Observed AA is 4.2, while the multimodel mean is 2.7. This raises several questions: 1) What role does internal variability play in observed spring AA? 2) How does simulated spring AA compare to observations when internal variability is removed? 3) If internal variability is significant, what mechanisms drive it? To address these, we adapted the machine learning algorithm from Sweeney et al., training on simulated multidecadal spring SAT and sea level pressure (SLP) trend maps. Our results show that internal variability enhanced spring Arctic warming by 37% and reduced global warming by 10%. Removing internal variability reconciles the spring AA discrepancy. The estimated internal contribution to Arctic spring warming is supported by an independent dynamical adjustment approach. We identify an atmospheric circulation pattern in observations associated with this internal warming. Observed internal Siberian SAT and SLP trends follow the simulated SAT–SLP relationship but lie at the distribution’s extreme, suggesting models generally underestimate internal variability unless the observed configuration reflects a rare real-world realization.

Arctic↗

DOE OSTI2023

ORNL_AISD_NiPt_108atoms

This dataset describes the nickel-platinum (NiPt) solid solution binary alloy, where the two constituent elements nickel (Ni) and platinum (Pt) are randomly placed on the face centered cubic (FCC) crystal structure, with the lattice constant of 3.840 angstroms. The dataset comprises data for crystal structures with 108 atoms with 1,900 configurations. The data set was generated for concentrations ranging from 0at% of Pt to 100at% of Pt in the NiPt binary system, with increasing the concentration of Pt in the system every 5at%. For each one of the chemical compositions, 100 random configurations were generated, each with a different random seed. Each of the output files contains the mass, type, atomic coordinates, energy per atom, and forces in x, y, and z directions respectively. For each atomic configuration, the output was collected every 150 steps during the minimization stage and every 1000 steps during the replica exchange stage. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [1], which is a molecular dynamics code, was used to generate data for NiPt alloy. The simulation used the interatomic potential for NiPt binary system 'MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001' [3] from the OpenKIM library (Open Knowledgebase of Interatomic Models) [2]. This potential was developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM). The simulation process begins with the generation of the random NiPt structure and follows with the short minimization and replica exchange simulation. The minimization procedure adjusts atomic coordinates and performs energy minimization, which typically leads to a local potential energy minimum. The method used for the minimization was the conjugate gradient algorithm. A short replica exchange (parallel tempering) simulation involves four replicas (ensembles) of a system and follows the minimization stage. Multiple snapshots of the configuration were collected during the minimization and replica exchange stages. NiPt alloy is interesting due to its magnetic and charge transfer properties [4]. The data is provided in a compressed zipped folders atoms108.zip. The zipped folder contains the data structured in the following way: - Ni_ground_state.cfg --> atomic configuration for the pure nickel - Pt_ground_state.cfg --> atomic configuration for the pure platinum - Pt#_filtered --> folders containing atomic configurations for #at% concentration of platinum. The folder contains 100 atomic configurations, each saved in a subfolder - Each subfolder named config* is associated with a specific atomic configuration. Each of these subfolders contains files with .cfg format, corresponding to outputs for each atomic configuration The total number of atomic configurations contained in atoms108.zip is 66,132. This dataset is an extension to the dataset ORNL_AISD_NiPt [5] that has been previously released with crystal structures of 256 atoms, 864 atoms, and 2,048 atoms, with the same methodology for data collection. References [1] https://www.lammps.org/ [2] https://openkim.org/ [3] https://openkim.org/id/MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001 [4] El-Gendy, Ahmed A. and Hampel, Silke and BÃ¼chner, Bernd and Klingeler, RÃ¼diger, Tuneable magnetic properties of carbon-shielded NiPt-nanoalloys, RSC Adv., volume 6, issue 57, pages 52427-52433, 2016, The Royal Society of Chemistry, doi:10.1039/C6RA05910D [5] M. Karabin, M. Lupo Pasini, and M. Eisenbach. ORNL_AISD_NiPt. United States: N. p., 2023. Web. doi:10.13139/OLCF/1958172.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: I. Fully vibrationally-resolved electronic excitation of H 2 $X^1Σ^+_g)$

Here, we present a comprehensive set of vibrationally-resolved cross sections for electron-impact electronic excitation of molecular hydrogen suitable for implementation in collisional-radiative models. The adiabatic-nuclei molecular convergent close-coupling method is used to calculate cross sections for excitation of all bound vibrational levels and dissociative excitation of the B 1 Σ u + , C 1 Π u , E F 1 Σ g + , B ′ 1 Σ u + , G K 1 Σ g + , I 1 Π g , J 1 Δ g , D 1 Π u , H 1 Σ g + , b 3 Σ u + , c 3 Π u , a 3 Σ g + , e 3 Σ u + , d 3 Π u , h 3 Σ g + , g 3 Σ g + , i 3 Π g , and j 3 Δ g electronic states from all –14 bound vibrational levels of the ground electronic ($\text{X}$ $^1&#x3A3^+_g$) state. The data set consists of cross sections from threshold to 500 eV for over 5000 transitions, representing all possible electronic and vibrational transitions between the state and the –3 singlet and triplet states (where refers to the united-atoms-limit principle quantum number). The cross sections are presented in graphical form and provided as both numerical values and analytic fit functions in supplementary data files.

74 ATOMIC AND MOLECULAR PHYSICS↗