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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4

Shifts in hydroclimatology of US megaregions in response to climate change

Most of the population and economic growth in the United States occurs in megaregions as the clustered metropolitan areas, whereas climate change may amplify negative impacts on water and natural resources. This study assesses shifts in regional hydroclimatology of fourteen US megaregions in response to climate change over the 21st century. Hydroclimatic projections were simulated using the Variable Infiltration Capacity (VIC) model driven by three downscaled climate models from the Multivariate Adaptive Constructed Analogs (MACA) dataset to cover driest to wettest future conditions in the conterminous United States (CONUS). Shifts in the regional hydroclimatolgy and basin characteristics of US megaregions were represented as a combination of changes in the aridity and evaporative indices using the Budyko framework and Fu's equation. Changes in the climate types of US megaregions were estimated using the Fine Gaussian Support Vector Machine (SVM) method. The results indicate that Los Angeles, San Diego, and San Francisco are more likely to experience less arid conditions with some shifts from Continental to Temperate climate type while the hydroclimatology of Houston may become drier with some shifts from Temperate to Continental climate type. Additionally, water yield is likely to decrease in Seattle. Change in the hydroclimatology of Denver and Phoenix highly depends on the selected climate model. However, the basin characteristics of Phoenix have the highest sensitivity to climate change. Overall, the hydroclimatic conditions of Los Angeles, San Diego, Phoenix, Denver, and Houston have the highest sensitivity to climate change. Understanding of future shifts in hydroclimatology of megaregions can help decision-makers to attenuate negative consequences by implementing appropriate adaptation strategies, particularly in the water-scare megaregions.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of a frequency-dependent phase shift in chirped Raman lasers for atom gravimeters

Light-pulse atom gravimetry has emerged as a powerful technique for precisely measuring absolute gravitational acceleration. Raman lasers are commonly used in this technique to coherently manipulate the atomic wave packet, of which the effective frequency is chirped continuously to compensate for the Doppler shift. In this study we investigate an additional phase shift in the Raman lasers that arises due to the frequency chirp. Here, we directly measure this phase shift by recording the beat signal of the Raman lasers with a high-speed oscilloscope, providing an independent evaluation of the resultant error in atom gravimeters caused by this phase shift. Concurrently, we detect the influence of the additional phase shift on gravity measurements using our atom gravimeter, and the results are in good agreement with the independent evaluation. Notably, there may still be a residual error at the microgal level when performing differential measurements by reversing the direction of the effective wave vector of the Raman lasers. We propose that this residual error can in principle be eliminated by selecting the same chirp frequency range for both directions in the differential measurement.

Xu, Yaoyao [Huazhong Univ. of Science and Technolo↗

Momentum shift and on-shell recursion relation for electroweak theory

We study the all-line transverse (ALT) shift which we developed for on-shell recursion of amplitudes for particles of any mass. We discuss the validity of the shift for general theories of spin ≤1, and illustrate the connection between Ward identity and constructibility for massive spin-1 amplitude under the ALT shift. We apply the shift to the electroweak theory, and various four-point scattering amplitudes among electroweak gauge bosons and fermions are constructed. We show explicitly that the four-point gauge boson contact terms in massive electroweak theory automatically arise after recursive construction, independent of UV completion, and they automatically cancel the terms growing as (energy) 4 at high energy. We explore UV completion of the electroweak theory that cancels the remaining (energy) 2 terms and impose unitarity requirements to constrain additional couplings. The ALT shift framework allows consistent treatment in dealing with contact term ambiguities for renormalizable massive and massless theories, which we show can be useful in studying real-world amplitudes with massive spinors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Controlled Shifts of X-ray Emission Lines Measured with Transition Edge Sensors at the Advanced Photon Source

The measurement of shifts in the energy of X-ray emission lines is important for understanding the electronic structure and physical properties of materials. In this study, we demonstrate a method using a synchrotron source to introduce controlled eV-scale shifts of a narrow line in between fixed-energy fluorescence lines. We use this to characterize the ability of a hard X-ray superconducting Transition Edge Sensor (TES) array to measure line shifts. Fixed fluorescence lines excited by higher harmonics of the monochromatic X-ray beam are used for online energy calibration, while elastic scattering from the primary harmonic acts as the variable energy emission line under study. We use this method to demonstrate the ability to track shifts in the energy of the elastic scattering line of magnitude smaller than the TES energy resolution, and find we are ultimately limited by our calibration procedure. The method can be applied over a wide X-ray energy range and provides a robust approach for the characterization of the ability of high-resolution detectors to detect X-ray emission line shifts, and the quantitative comparison of energy calibration procedures.

Guruswamy, Tejas (ORCID:0000000241656765)↗

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

The principal intent of this Perspective is to review the mechanisms that are responsible for the shifts of binding energies, ΔBE, observed in x-ray photoelectron spectroscopy (XPS) measurements and so to relate the shifts to the electronic structure and the chemical bonding in the systems studied. To achieve this goal, several theoretical considerations are necessary beyond just the calculation of XPS BEs. Though briefly discussed here, we are not primarily interested in absolute values of BE or quantitation using relative intensities. Within the molecular orbital (MO) theory framework, it is shown that the analysis of orbital properties is critical for the correct interpretation of XPS. In particular, rigorous definitions are given for the initial state and final state contributions to BEs and to BE shifts, ΔBE. It is first shown how the BEs of core levels are related to the electronic structure by consideration of the BEs for a model atomic system to establish the origins and magnitudes of BE shifts. The mechanisms established for the model system are then applied to a review of XPS measurements and MO theory on a set of real examples. An important focus of the paper is to demonstrate that, in many cases, initial state mechanisms allow for a definitive interpretation of the XPS BE shifts and that an important role of theory is to provide qualitative explanations rather than quantitative agreement with XPS measurements. The mechanisms established are a guide to the interpretation of XPS measurements and consideration of these mechanisms may suggest additional calculations that would be useful. It is concluded that there is still a bright future for the coupling of ab initio MO theory with XPS measurements.

Materials Science↗

Forced and Unforced Decadal Behavior of the Interhemispheric SST Contrast during the Instrumental Period (1881–2012): Contextualizing the Late 1960s–Early 1970s Shift

The sea surface temperature (SST) contrast between the Northern Hemisphere (NH) and Southern Hemisphere (SH) influences the location of the intertropical convergence zone (ITCZ) and the intensity of the monsoon systems. This study examines the contributions of external forcing and unforced internal variability to the interhemispheric SST contrast in HadSST3 and ERSSTv5 observations, and 10 models from phase 5 of the Coupled Model Intercomparison Project (CMIP5) from 1881 to 2012. Using multimodel mean fingerprints, a significant influence of anthropogenic, but not natural, forcing is detected in the interhemispheric SST contrast, with the observed response larger than that of the model mean in ERSSTv5. The forced response consists of asymmetric NH–SH SST cooling from the mid-twentieth century to around 1980, followed by opposite NH–SH SST warming. The remaining best-estimate residual or unforced component is marked by NH–SH SST maxima in the 1930s and mid-1960s, and a rapid NH–SH SST decrease around 1970. Examination of decadal shifts in the observed interhemispheric SST contrast highlights the shift around 1970 as the most prominent from 1881 to 2012. Both NH and SH SST variability contributed to the shift, which appears not to be attributable to external forcings. Most models examined fail to capture such large-magnitude shifts in their control simulations, although some models with high interhemispheric SST variability are able to produce them. Large-magnitude shifts produced by the control simulations feature disparate spatial SST patterns, some of which are consistent with changes typically associated with the Atlantic meridional overturning circulation (AMOC).

54 ENVIRONMENTAL SCIENCES↗

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spatiotemporal refraction of light in an epsilon-near-zero indium tin oxide layer: frequency shifting effects arising from interfaces

When light travels through a medium in which the refractive index is rapidly changing with time, the light will undergo a shift in its frequency. Significant frequency shifting effects have recently been reported for transparent conductive oxides. These observations have been interpreted as emerging from temporal changes to the propagation phase in a bulk medium resulting from temporal variations in the refractive index. It is an effect referred to as temporal refraction. Here, we show that the frequency shift in an epsilon-near-zero layer made of indium tin oxide originates not only from this bulk response but includes a significant effect resulting from temporal changes to the spatial boundary conditions. This boundary effect can lead to a dominant, opposing shift to the bulk effect for certain angles. Hence, this process gives rise to a frequency shift that can be tailored through the angle, decoupling the amplitude and phase modulation.

Bohn, Justus (ORCID:0000000214376450)↗

Status of Shift for NCS Applications in SCALE 6.3 [Slides]

Shift can run most KENO V.a and KENO-VI inputs, but beware of small geometry fudge factors. Shift is faster than KENO for fast spectrum systems, but has a higher uncertainty per particle. KENO FoM is higher for thermal systems. KENO V.a in MG is significantly faster than KENO V.a in CE, so this may exacerbate Shift difference. Shift generally has greater speedup for parallel calculations. Shift has only IFP available for TSUNAMI-3D, but parallel calculations are enabled.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modeling, Performance Assessment, and Nodal Data Analysis of TRISO-Fueled Systems with Shift

This technical report documents several enhancements to the Shift Monte Carlo (MC) code under the US Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in fiscal year (FY) 2022. Performance enhancements were added to Shift specifically for tristructural isotropic (TRISO)–fueled reactor systems and guided based on performance analysis in FY 2021. For the pebble performance model developed in previous studies, the runtime improved by ~ 91× compared to the original model and ~ 2× compared to the user-optimized model. Compared to Serpent, Shift is ~ 3× slower if Serpent delta-tracking is enabled but ~ 2× faster when delta-tracking is disabled. The multigroup cross section generation was improved through simplifying tally input definitions, porting several post-processing tally operations from Python scripts into the Shift code base, and accounting for production reactions in the scattering multiplicity. Progress was also made on two emerging capabilities: (1) the development of Titan (a Shift reactor physics user interface) and (2) initial investigation into path-length tallies for computing multigroup scattering matrices.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nontargeted vs. Targeted vs. Smart Load Shifting Using Heat Pump Water Heaters

Deployment of CTA-2045–enabled devices is increasing in the U.S. market. These devices allow utilities or third-party aggregators to control appliance energy use in homes, and could also be applied to end uses in small commercial buildings. This study focuses on a field study using CTA-2045–enabled water heaters to shift electric load off the peak and toward periods when renewable resources are more prevalent (e.g., near noon for solar resources and near midnight for wind resources). The following load shifting strategies were compared to understand effects on the aggregate load-shifting capabilities of Heat Pump Water Heaters (HPWHs) and on consumer hot water supply: non-targeted (traditional), targeted (grouped, with different shifting schedules) and “smart” (adaptive control commands). The results of this study show that targeted and smart control strategies yield significantly more load-shifting potential from a population of water heaters than the non-targeted approach without sacrificing hot water supply to occupants. However, as control commands become more aggressive, aggregators may face challenges in meeting consumer hot water demand. Furthermore, the findings and lessons learned can benefit electric utilities and inform updates to manufacturer controls and communications standards. The data collected may also be useful for developing and validating HPWH models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Corrective Maintenance Paradigm Shift at Hanford's Tank Farms - 20077

Hanford's Tank Farms facilities have been used to safely store waste for over 70 years, with the first single-shell tanks being constructed in 1943. Tank Farm facilities consist of 149 single-shell tanks, 28 double-shell tanks, an evaporator facility, and wastewater treatment facilities. Tank Farm facilities are aging, with a tremendous corrective maintenance burden on the Tank Farm contractor. The mission of Tank Farm facilities is soon changing from waste storage to waste staging for the Hanford Waste Treatment and Immobilization Plant (WTP). WTP operations will demand a significant increase in Tank Farm facility operations, in which corrective maintenance outage windows will shrink drastically. This realization has forced the Tank Farm contractor to consider a paradigm shift in Tank Farm facilities Maintenance planning, and the use of reliability Engineering tools. The Tank Farm Production Operations Engineering Cognizant System Engineering (CSE) organization has led the way in motivating this paradigm shift. This shift has been realized through the use of: 1) technical exchange with other Department of Energy (DOE) contractors to develop improvements in the CSE program, 2) a shift from the use of lagging to leading system health indicators, and 3) a Plant Health Committee to unite Engineering, Operations, and Maintenance personnel toward a productive maintenance strategy. The CSE organization has held several technical exchanges with other DOE contractors to discuss CSE concepts, and how to better maintain aging infrastructure. The technical exchange with other contractors has greatly reduced the time required to make improvements in the Tank Farm CSE program. Other DOE contractors have already faced issues surrounding aging infrastructure, and have vast experience in improving the reliability and usable life of structures and components in nuclear facilities. The past CSE program used lagging health indicators to determine the health of systems. The key lagging indicator used to determine system health was availability, which is the percentage of time that a facility was ready for operation compared to the time the facility was demanded for operation. Availability was a good indicator of health in the waste storage mission of Tank Farms, where safe storage was the most important function of the facility, and where maintenance outage windows were typically long-duration. In current and future operations, outage windows are reducing, resulting in the need for much more reliable systems. Systems that have had high availability may suddenly become inoperable due to a failed component or sub-system. In several instances, the use of availability as an indicator of system health failed to predict system/equipment failure before its occurrence. In discussions with other DOE contractors, a set of reliability tools, including leading indicators of health, has been implemented in the CSE program. This primarily involves the use of failure modes and effects analysis and the study of equipment failure to develop system monitoring plans that focus on trending data to detect oncoming equipment failure ahead of time. In addition, the use of a Plant Health Committee has added significantly to the paradigm shift from a corrective maintenance philosophy to the use of predictive and preventive maintenance. The Plant Health Committee is a chartered team consisting of Engineering, Operations, and Maintenance personnel. CSEs use this forum to present the results of their performance monitoring, including the presentation of health via leading health indicators. The most positive aspect of this committee is the communication that it creates within these critical organizations. The Operations and Maintenance organization benefit from focusing maintenance on the reliability-centered focus provided by Engineering. Engineering benefits from the operational experience of the Operations organization and from the failure data that can be provided by Maintenance personnel. The continued use of the Plant Health Committee is expected to further decrease maintenance outage times, in better support of oncoming 24/7 operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Domain Shift Analysis in Chest Radiographs Classification in a Veterans Healthcare Administration Population

This study aims to assess the impact of domain shift on chest X-ray classification accuracy and to analyze the influence of ground truth label quality and demographic factors such as age group, sex, and study year. We used a DenseNet121 model pre-trained MIMIC-CXR dataset for deep learning-based multi-label classification using ground truth labels from radiology reports extracted using the CheXpert and CheXbert Labeler. We compared the performance of the 14 chest X-ray labels on the MIMIC-CXR and Veterans Healthcare Administration chest X-ray dataset (VA-CXR). The validation of ground truth and the assessment of multi-label classification performance across various NLP extraction tools revealed that the VA-CXR dataset exhibited lower disagreement rates than the MIMIC-CXR datasets. Additionally, there were notable differences in AUC scores between models utilizing CheXpert and CheXbert. When evaluating multi-label classification performance across different datasets, minimal domain shift was observed in the unseen VA dataset, except for the label “Enlarged Cardiomediastinum.” The subgroup with the most significant variations in multi-label classification performance was study year. These findings underscore the importance of considering domain shift in chest X-ray classification tasks, paying particular attention to the temporality of the exam. Our study reveals the significant impact of domain shift and demographic factors on chest X-ray classification, emphasizing the need for improved transfer learning and robust model development. Addressing these challenges is crucial for advancing medical imaging research and improving patient care.

chest X-ray image classification↗

High dimensional binary classification under label shift: phase transition and regularization

Label Shift has been widely believed to be harmful to the generalization performance of machine learning models. Researchers have proposed many approaches to mitigate the impact of the label shift, e.g., balancing the training data. However, these methods often consider the underparametrized regime, where the sample size is much larger than the data dimension. The research under the overparametrized regime is very limited. Here, to bridge this gap, we propose a new asymptotic analysis of the Fisher Linear Discriminant classifier for binary classification with label shift. Specifically, we prove that there exists a phase transition phenomenon: Under certain overparametrized regime, the classifier trained using imbalanced data outperforms the counterpart with reduced balanced data. Moreover, we investigate the impact of regularization to the label shift: The aforementioned phase transition vanishes as the regularization becomes strong.

binary classification↗

Two-step neutronics calculations with Shift and Griffin for advanced reactor systems

This research develops the initial coupling of the Shift Monte Carlo (MC) code and the Griffin reactor physics code for reactor analysis of non–light-water reactor systems. The novelty of this work is twofold. It is the first application of Shift to produce the multigroup cross sections needed for Griffin as applied to a non–light-water reactor system; and, the first investigation and analysis of characteristics of the Empire microreactor benchmark that should be considered for steady state and transient reactor physics calculations. This application uses the previously developed two-step neutronics analysis workflow to demonstrate this initial coupling. Here, we outline the two-step neutronics analysis workflow in which the Shift MC code is used to generate the multigroup cross sections and fluxes needed by the Griffin deterministic solver. Details on how these multigroup cross sections are generated using MC tallies are given, as well as the practicalities and limitations of the two-step neutronics workflow. The Empire microreactor benchmark was used to investigate and validate this coupling. Results using this benchmark show good agreement between Griffin calculations using Serpent-generated cross sections and Shift-generated cross sections. Analysis of the characteristics of this Empire benchmark show larger eigenvalue differences between heterogeneous and pin–homogenized solutions compared to those of traditional light-water reactor (LWR) designs, thus requiring super homogenization factor corrections for accurate eigenvalue and power distribution predictions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Reverse water-gas shift: Na doping of m-ZrO 2 supported Pt for selectivity control

Reverse water-gas shift (RWGS) is a vital step in producing syngas for the chemical conversion of CO 2 to liquid transportation fuels and chemicals. Na-doping of m-ZrO 2 supported Pt catalysts allowed selectivity control by systematically increasing the ratio of relative rates of r CO /r CH4 . This was achieved by facilitating the formation of formate intermediate species, which precedes CO formation, and by suppressing the metallic Pt 0 active sites responsible for CH 4 formation. Here, a 2.5%Na-2%Pt/m-ZrO 2 catalyst was first tested for the forward water-gas shift (FWGS) reaction and found to have 50% higher CO conversion at 285°C compared to the undoped catalyst. Results of DRIFTS spectroscopy of adsorbed CO confirmed a formate ν(CH) band shift to lower wavenumbers (2870–2802 cm —1 ) with the addition of Na and more rapid forward formate decomposition in steam to H 2 and carbonate species, the precursor to CO 2 . This is consistent with C-H bond breaking being the rate limiting step of a FWGS mechanism occurring at the metal-support junction. Consistent with this, DRIFTS of RWGS in 4%CO 2 + 60%H 2 showed more facile formation of formate for the Na-doped catalyst and, once again, the ν(CH) band was shifted to lower wavenumbers (2874–2803 cm —1 ) with Na-doping. In addition, Na doping resulted in a systematic decrease in the Pt-carbonyl band in DRIFTS of adsorbed CO as well as DRIFTS of in-situ RWGS reaction tests, suggesting that Na blocked a fraction of on-top Pt sites, breaking up ensembles of Pt 0 responsible for methanation. The selectivity of the 2.5%Na-doped catalyst, unlike its undoped counterpart, was remarkably resistant to methanation (e.g., selectivity < 0.2% CH 4 with pressures of up to 20 bar).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Second-order spectral line shift comparisons

The second-order spectral line width formulae from the projection operator and kinetic theory methods were recently compared. It was shown that a systematic expansion of the projection operator width expression including initial correlations formally agrees with the second-order kinetic theory result. It is now shown that the second-order dynamic shifts are also formally the same. The static shifts, however, differ due to an ad hoc treatment of electron-electron correlations in the projection operator method. The approximation is necessary in order to screen the radiator-electron interactions. The differences, however, are expected to be small. Finally, the results suggest using the rigorous and more compact second-order width and shift expressions from the kinetic theory method as the starting point for spectral line shape calculations. At line center, however, the projection operator second-order expression for the width and shift simplifies and reduces to the kinetic theory result.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Assessing Shifts in Regional Hydroclimatic Conditions of U.S. River Basins in Response to Climate Change over the 21st Century

Characterization of shifts in regional hydroclimatic conditions helps reduce negative consequences on agriculture, environment, economy, society, and ecosystem. This study assesses shifts in regional hydroclimatic conditions across the conterminous United States in response to climate change over the 21 st Century. The hydrological responses of five downscaled climate models from the Multivariate Adaptive Constructed Analogs (MACA) dataset ranging from the driest to wettest and least warm to hottest were simulated using the Variable Infiltration Capacity (VIC) model. Shifts in regional hydroclimatic conditions at 8-digit hydrologic unit scale (HUC8) were evaluated by the magnitude and direction of movements in the Budyko space. HUC8 river basins were then clustered into seven unique hydroclimatic behavior groups using the K-means method. A tree classification method was proposed to illustrate the relationships between hydroclimatic behavior groups and regional characteristics. The results indicate that hydroclimatic responses may vary from a river basin to another, but basins in the same neighborhood follow a similar movement in the Budyko space. The systematic hydroclimatic behavior of river basins is highly associated with their regional landform, climate, and ecosystem characteristics. Most HUC8s with Mountain, Plateau and Basin landform types will likely experience less arid conditions. However, most HUC8s with Plain landform type behave differently according to the regional ecosystem and climate. This study provides a potential roadmap of shifts in regional hydroclimatic conditions of U.S. river basins, which can be used to improve regional preparedness and ability of various sectors to mitigate or adapt to the impacts of future hydroclimate change.

54 ENVIRONMENTAL SCIENCES↗