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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Optimal interpolation of global dissolved oxygen: 1965–2015

Oxygen inventory of the global ocean has declined in recent decades potentially due to the warming-induced reduction in solubility as well as the circulation and biogeochemical changes associated with ocean warming and increasing stratification. Earth System Models predict continued oxygen decline for this century with profound impacts on marine ecosystem and fisheries. Observational constraint on the rate of oxygen loss is crucial for assessing the ability of models to accurately simulate these changes. There are only a few observational assessments of the global oceanic oxygen inventory reporting a range of oxygen loss. This study develops a gridded data set of dissolved oxygen for the global oceans using optimal interpolation method. The resulting gridded product includes full-depth map of dissolved oxygen as 5-year moving average from 1965 to 2015 with uncertainty estimates. The uncertainty can come from unresolved small-scale and high-frequency variability and mapping errors. The multi-decadal trend of global dissolved oxygen is in the range of -281 to -373 Tmol/decade. This estimate is more conservative than previous works. In this study, the grid points far from the observations are essentially set equal to zero anomaly from the climatology. Calculating global inventory with this approach produces a relatively conservative estimate; thus, the results from this study likely provide a useful lower bound estimate of the global oxygen loss.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Development and validation of a second-order thermal network model for residential buildings

Heating, Ventilation, and Air Conditioning (HVAC) systems can maintain the space air temperature of residential buildings, either directly by heating/cooling the air, or indirectly via heat transfer to and from the building structure that acts as a thermal mass. Hence, HVAC systems can help achieve load shifting, peak load reduction, and/or energy cost saving, thus enabling grid-interactive HVAC operation. A home thermal model that can accurately reflect the dynamics of the space air and interior wall surface temperatures, is therefore valuable. This paper develops such a model using the standard RC (resistance-capacitance) approach. The model contains a virtual envelope node and an internal space node and is thus second-order. A hybrid parameter identification scheme, made up of the least-squares and optimal search methods, is also developed. The proposed model and scheme were validated using data collected from a test home. It was found that a modest amount of training data was sufficient to yield reliable parameter estimates and accurate prediction. It was also found that when making 24-hour-ahead prediction of the space air temperature, both methods had comparable performances when the training data began in a transition season. However, when they began in an HVAC season, the optimal search method performed better. Furthermore, the least-squares method is recommended during a transition season due to its lower computational burden, while the optimal search method is recommended during an HVAC season due to its better estimation performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Life-cycle energy use and greenhouse gas emissions of palm fatty acid distillate derived renewable diesel

This study aims to quantify life-cycle fossil energy use and greenhouse gas (GHG) emissions for palm fatty acid distillate (PFAD) derived renewable diesel (RD) taking into consideration different feedstock classifications that are applicable to PFAD (residue, byproduct, or coproduct), and incorporating updated data for key processes. Under the three classifications, the PFAD to RD pathway was modeled using the Greenhouse gases, Regulated Emissions, and Energy Use in Technologies (GREET®) model. PFAD-derived RD could reduce fossil energy consumption by 77%–88%, relative to petroleum diesel. GHG emissions are very sensitive to PFAD classification and coproduct handling methods. Considering the production of palm oil and PFAD and economic value, we maintain that PFAD should be treated as a byproduct in palm oil refineries. With this treatment, PFAD-derived RD could achieve 84% GHG emissions reductions, compared to the emissions of petroleum diesel. We also employed a substitution method to address the substitution of PFAD by other materials in the marketplace. Compared to coproduct allocation results, we found substituting PFAD by tallow, soy oil, barley, and canola oil results in lower GHG emissions. Due to high induced land-use change emissions associated with palm farming, if PFAD is treated as a coproduct with refined palm oil, PFAD-derived RD may not deliver GHG reductions. A sensitivity analysis identified key parameters such as palm fruit yield, oil extraction efficiency in oil mills, and energy use intensity for RD production affects LCA results significantly; future efforts to improve these parameters could result in further GHG reductions.

09 BIOMASS FUELS↗
DOE OSTI2026

An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy

We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) experiments. The software addresses critical challenges in modern momentum spectroscopy by integrating advanced machine learning techniques with physics-informed analysis in an interactive web-based environment. SCULPT implements uniform manifold approximation and projection for non-linear dimensionality reduction to reveal correlations in high-dimensional data. We also discuss potential extensions to deep autoencoders for feature learning and genetic programming for automated discovery of physically meaningful observables. A novel adaptive confidence scoring system provides quantitative reliability assessments by evaluating user-selected clustering quality metrics with predefined weights that reflect each metric’s robustness. The platform features configurable molecular profiles for different experimental systems, interactive visualization with selection tools, and comprehensive data filtering capabilities. Utilizing a subset of SCULPT’s capabilities, we analyze photo-double-ionization data measured using the COLTRIMS method for three-body dissociation of the D 2 O molecule, revealing distinct fragmentation channels and their correlations with physics parameters. The software’s modular architecture and web-based implementation make it accessible to the broader atomic and molecular physics community, significantly reducing the time required for complex multi-dimensional analyses. This opens the door to finding and isolating rare events exhibiting non-linear correlations on the fly during experimental measurements, which can help steer exploration and improve the efficiency of experiments.

Artificial neural networks↗
DOE OSTI2013

A MAGNETIC CALIBRATION OF PHOTOSPHERIC DOPPLER VELOCITIES

The zero point of measured photospheric Doppler shifts is uncertain for at least two reasons: instrumental variations (from, e.g., thermal drifts); and the convective blueshift, a known correlation between intensity and upflows. Accurate knowledge of the zero point is, however, useful for (1) improving estimates of the Poynting flux of magnetic energy across the photosphere, and (2) constraining processes underlying flux cancellation, the mutual apparent loss of magnetic flux in closely spaced, opposite-polarity magnetogram features. We present a method to absolutely calibrate line-of-sight (LOS) velocities in solar active regions (ARs) near disk center using three successive vector magnetograms and one Dopplergram coincident with the central magnetogram. It exploits the fact that Doppler shifts measured along polarity inversion lines (PILs) of the LOS magnetic field determine one component of the velocity perpendicular to the magnetic field, and optimizes consistency between changes in LOS flux near PILs and the transport of transverse magnetic flux by LOS velocities, assuming that ideal electric fields govern the magnetic evolution. Previous calibrations fitted the center-to-limb variation of Doppler velocities, but this approach cannot, by itself, account for residual convective shifts at the limb. We apply our method to vector magnetograms of AR 11158, observed by the Helioseismic and Magnetic Imager aboard the Solar Dynamics Observatory, and find clear evidence of offsets in the Doppler zero point in the range of 50-550 m s{sup -1}. In addition, we note that a simpler calibration can be determined from an LOS magnetogram and Dopplergram pair from the median Doppler velocity among all near-disk-center PIL pixels. We briefly discuss shortcomings in our initial implementation, and suggest ways to address these. In addition, as a step in our data reduction, we discuss the use of temporal continuity in the transverse magnetic field direction to correct apparently spurious fluctuations in resolution of the 180 Degree-Sign ambiguity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

SU-D-16A-02: A Novel Methodology for Accurate, Semi-Automated Delineation of Oral Mucosa for Radiation Therapy Dose-Response Studies

Purpose: The significant morbidity caused by radiation-induced acute oral mucositis means that studies aiming to elucidate dose-response relationships in this tissue are a high priority. However, there is currently no standardized method for delineating the mucosal structures within the oral cavity. This report describes the development of a methodology to delineate the oral mucosa accurately on CT scans in a semi-automated manner. Methods: An oral mucosa atlas for automated segmentation was constructed using the RayStation Atlas-Based Segmentation (ABS) module. A radiation oncologist manually delineated the full surface of the oral mucosa on a planning CT scan of a patient receiving radiotherapy (RT) to the head and neck region. A 3mm fixed annulus was added to incorporate the mucosal wall thickness. This structure was saved as an atlas template. ABS followed by model-based segmentation was performed on four further patients sequentially, adding each patient to the atlas. Manual editing of the automatically segmented structure was performed. A dose comparison between these contours and previously used oral cavity volume contours was performed. Results: The new approach was successful in delineating the mucosa, as assessed by an experienced radiation oncologist, when applied to a new series of patients receiving head and neck RT. Reductions in the mean doses obtained when using the new delineation approach, compared with the previously used technique, were demonstrated for all patients (median: 36.0%, range: 25.6% – 39.6%) and were of a magnitude that might be expected to be clinically significant. Differences in the maximum dose that might reasonably be expected to be clinically significant were observed for two patients. Conclusion: The method developed provides a means of obtaining the dose distribution delivered to the oral mucosa more accurately than has previously been achieved. This will enable the acquisition of high quality dosimetric data for use in dose-response studies. We would like to thank the Engineering and Physical Sciences Research Council for funding. We acknowledge support from the NIHR RM/ICR Biomedical Research Centre. RayStatation was used under an evaluation agreement with RaySearch Laboratories AB.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Enabling off-highway diesel engine downsizing and performance improvement using electrically assisted turbocharging

Internal combustion engine (ICE) downsizing through various turbocharging configurations is generally known by the powertrain design community as an effective means to reduce frictional losses, increase waste heat recovery, and improve fuel efficiency while increasing engine power density. However, often is the case that turbocharging strategies, including variable geometry turbochargers, and regulated two-stage turbochargers, incur the performance tradeoff between transient response and fuel economy (pumping losses) at high engine speeds. For off-highway vehicles having particularly transient and high-powered duty cycles, efforts to improve this tradeoff and increase operational flexibility have turned to evaluating various electrified air system architectures. In this study, a 4.5 L diesel-ICE configured with an electrically driven compressor (eBooster ® ) is placed in series with a conventional turbocharger and integrated into a 48 V mild-hybrid powertrain architecture. The objective of this powertrain configuration is to enable engine downsizing by 34%, replacing the current 6.8 L ICE platform with the hybridized 4.5 L ICE concept. The commercial 1-D simulation software GT-SUITE is used for powertrain system development and system optimization. Development and validation of the GT-SUITE model and air system controls is concurrently supported through experimental data collection. The simulation model development includes using machine learning methods for optimizing exhaust gas dilution, injection timing, and eBooster ® power to improve steady-state and transient brake-specific fuel consumption while minimizing criteria pollutant emissions. It was found that total specific fluid consumption over the standardized non-road transient engine duty cycle could be reduced by 18% over the current 6.8 L engine by using an optimized eBoosted 4.5 L engine. The hybridized 4.5 L engine concept concurrently showed sufficient transient response capability and nearly an order of magnitude reduction in duty cycle total soot production.

25 ENERGY STORAGE↗
DOE OSTI2022

Optimization of the deep neural network parameters for generating homogenized fuel assembly data for nodal codes

Homogenized fuel assembly (FA) data is a typical input data for nodal codes. Generating that data, however, could be time-consuming. One of promising ways to mitigate the computational burden of generating macroscopic cross-sections is to use trained artificial neural network (ANN) models for predicting nuclear data. However, there is a challenge to make the model support variable FA geometry. In this work, two most common types of FA were combined in one ANN model. Since there could be multiple ways of converting 2-dimensional FA data into 1-dimensional input vector for ANN, three different approaches of data flattening were evaluated. The input parameters included each fuel pin enrichment, fuel temperature, moderator temperature and boron concentration. The output parameters were 2-group macroscopic cross-sections (XS) and pin power distribution (HFF). A fully connected deep neural network (DNN) model was trained and tested using pre-generated data obtained with lattice physics code STREAM. The results of this study showed no statistically significant difference in the accuracy of XS and HFF generation for all 3 tested input vector orders. This means that fully connected DNN for XS generation demonstrated input sequence invariance. Results of comparing predicted XS data with reference solutions were found sufficiently close considering the reduction of computation time offered by ANN. Mean relative difference (MRD) for all output XS parameters was found below 0.7%, while HFF MRD was found higher compared to XS values, in some cases slightly exceeding 1%, mostly near guide tube locations. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Multimodal Nondestructive Dry Cask Basket Structure and Spent Fuel Evaluation

This NEUP-IRP assembled a team from diverse institutions and a diverse set of expertise to examine the problem of assessing the structural health of dry nuclear fuel storage casks, specifically the TN-32 design. With no physical access designed into these storage casks and the high cost and risk associated with opening casks for direct inspection, the technical difficulty of structural assessment of the basket structure and fuel assemblies is high. In response to this challenge, this IRP brought together experts in both traditional and novel NDE methodologies: active acoustics (University of Mississippi), emissions tomography (University of Florida), muon tomography (Oregon State University), and passive-active ultrasonics (University of South Carolina). Further, our industry partners in the Electric Power Research Institute (EPRI) and AREVA provided invaluable insight into technical design details for the cask, practical knowledge of operating parameters at a storage facility, and key relationships that enabled activities unforeseen at the time of the proposed work but were critical in guiding the path of the research. The team decided early in the project that we had a collective goal of laying the technical ground work for practical solutions that could be implemented in the field with reasonable cost, time, and reliability. A fortunate opportunity arose early in this IRP project to obtain access to a new TN-32 cask at Columbiana High Tech. Both acoustics teams were given access for testing concepts in the first year of the project. This ended up providing critical guidance in the design of subsequent laboratory experiments. Specifically, it became clear that the only reliable acoustic pathways to the interior were through the trunnions, base plate, and top ring of the cask. Based on these field tests and discussions about what would be of practical interest, the team as a whole decided a realistic goal was to detect catastrophic failure of a single fuel assembly, or one that was missing. It is clear from this work that the active acoustics / resonance and muon tomography methodologies would be capable of detecting interior structural integrity problems at this level. The other two areas of investigation (emissions tomography and passive/active ultrasonics) would need more testing to determine a successful implementation, but each may also have other applications such as long term monitoring and monitoring during transportation. This IRP project resulted in technical advances with applications that extend beyond the problem at hand, supported the training of 10 graduate students + 1 post doc, 21 publications, and 13 conference presentations. The remainder of this summary highlights significant activities and achievements in each of the methodologies and a brief discussion on how they can be combined to leverage strengths. Active Acoustics The active acoustics team at UM used both linear and non-linear structural resonance methods to infer information about the internal structure of a cask. Significant activities were a set of four field test measurements on a full scale TN-32 cask at the Columbiana Hi Tech facility in Greensboro, NC and the design and fabrication of a 1/6th scale model TN-32 cask for laboratory measurements. A significant set of acoustic data has been acquired on both the full scale and laboratory scale casks. It was determined early in the project that mechanical resonance techniques were not going to be sensitive to small scale (centimeter) cracks and structural defects in the basket structure or fuel assemblies. We were able to ascertain that both the energy and complexity of the resonance spectra were sensitive to “bulk state” of the fuel assemblies – an intact assembly versus a severely degraded assembly. By developing a novel combination of metrics, we are able to measure a statistically significant shift due to one out of the 32 fuel assemblies being either missing or degraded to a point of complete loss of structural coherence (i.e. “rubble”). We believe this combination of resonance metrics is new to the field and will have applications beyond the fuel storage problem. Emissions Tomography The Emissions Tomography team at the University of Florida explored the concept of using scattering of radiation emissions from the stored fuel as method of evaluating the internal structural health of the cask. Due to the need for emissive fuel assemblies and the difficulties of gaining access to storage facilities, this team primarily relied on simulations to inform feasibility. A key question was the flux estimates of neutrons with a small enough number of scattering events to retain spatial information. Some key conclusions from the transmission component of this work are that the number of scattering events falls rapidly with energy – setting a 11MeV threshold, the average number of scattering events is 8∓4. Rough estimates of scanning times using an ideal detector array would be 1 week. The team also explored the case of significant structural failure resulting in a shift of the source material (fuel). The result is that a +/- 2% mass shift results in a detectable (5.13%) shift in the correlated 2 neutron emission counts and thus may be a candidate as an initial survey. Finally, simulations for predicting the azimuthal dependence of the flux based on specific loading patterns were conducted. Due to self-shielding effects of the assemblies, a periodic pattern results and could potentially be used to identify missing or severely degraded assemblies. This work forms a basis for proper detector placement with the goal of optimizing sensitivity. Muon Tomography Muon tomography (MT) is a relatively novel method of interrogating interior structure on a large scale. One of the advantages of this technique is that the exciting energy source (cosmic muons) is ubiquitous and relatively stable in time. Challenging aspects are relatively low flux rates and appropriate detector technologies. The efforts of the muon group at Oregon State University focused on two areas: (1) simulation of various combinations of muon scattering events and detection schemes to assess sensitivities and time scales for image construction and (2) building a prototype muon detection system applicable to the dry storage cask problem as well as many other similar systems. Significant accomplishments in this area are: (1) demonstration that MT is a viable method for detecting missing or severely degraded rod assemblies, (2) a scintillation based detector with 4 panels and 32 channels of position data each were constructed, tested, and calibrated. Testing of the panels using natural muon background and no scattering objects yielded largely expected results – a straight line path for the muon through the four panels. However some anomalies (paths deviating from a line) were also detected. A redesign of the board improved the signal which greatly improved the muon tracking through the panels. Testing with lead bricks as scattering bodies showed a reduction in the coincidence rate with increasing bricks indicating increased scattering events. A refinement of the scintillator detector design resulted in a spatial image resolution of around 2 cm based on lead brick spacing tests lasting 24 hours. Passive/Active Ultrasonics This team at the University of South Carolina investigated the feasibility of combining passive ultrasonics, in which an elastic pulse is generated by a degradation process (such as a crack extending), and active ultrasonics, in which a known excitation is introduced into the structure and detected by an array of transducers. Significant accomplishments in this area include the development of elastic wave propagation simulation in relevant materials, development of diagnostic algorithms, and laboratory testing and validation using laser doppler vibrometry. This group demonstrated the applicability of various non-contact vibration detection methodologies such as air-coupled ultrasonic transducers and scanning laser doppler vibrometry. While passive acoustic emissions monitoring will likely have a role during the transportation of a fuel storage cask, the level of detailed information about the defect generating the event which can be ascertained from the detections in a complex structure remains for future work. Thermography The EPRI team contributed early in the project a series of thermography measurements in which various levels of water pooled in a mock-up canister were analyzed using commercially available infrared imaging technologies. While large levels of water (100 L, ~10 cm deep) were observable in the thermograms, more realistic levels of pooled water (1 L) were not detectable whether localized or distributed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Detecting Arsenic Contamination Using Satellite Imagery and Machine Learning

Arsenic, a potent carcinogen and neurotoxin, affects over 200 million people globally. Current detection methods are laborious, expensive, and unscalable, being difficult to implement in developing regions and during crises such as COVID-19. This study attempts to determine if a relationship exists between soil’s hyperspectral data and arsenic concentration using NASA’s Hyperion satellite. It is the first arsenic study to use satellite-based hyperspectral data and apply a classification approach. Four regression machine learning models are tested to determine this correlation in soil with bare land cover. Raw data are converted to reflectance, problematic atmospheric influences are removed, characteristic wavelengths are selected, and four noise reduction algorithms are tested. The combination of data augmentation, Genetic Algorithm, Second Derivative Transformation, and Random Forest regression (R 2 =0.840 and normalized root mean squared error (re-scaled to [0,1]) = 0.122) shows strong correlation, performing better than past models despite using noisier satellite data (versus lab-processed samples). Three binary classification machine learning models are then applied to identify high-risk shrub-covered regions in ten U.S. states, achieving strong accuracy (=0.693) and F1-score (=0.728). Overall, these results suggest that such a methodology is practical and can provide a sustainable alternative to arsenic contamination detection.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Thermodynamics of Minerals Stable near Earth's Surface

Project “Thermodynamics of Minerals Stable Near the Earth’s Surface” uses specialized calorimetric techniques to obtain new thermochemical data for solid phases of interest in the Earth’s “critical zone”, the near surface regions of the planet most directly affecting and affected by human activity. Major activity was in three areas: manganese oxide materials, aluminum clusters which are precursors to aluminum oxyhydroxide precipitates, and zeolites. All these classes of minerals are potential carriers of heavy metals and radionuclides in the environment, both within their crystal structures and as adsorbed layers or colloids. Their thermodynamic stability, as well as the sequence of stability of competing phases, governs the aqueous solubility of contaminants (and nutrients) in soil, groundwater, and sediments. The thermodynamics of these phases is strongly affected by particle size and crystallinity, since they often occur as very fine particles which do not coarsen in the near-surface environment. Many of these materials exhibit extensive polymorphism, multicomponent solid solution, and variable hydration states. Thus, one must define and systematize important thermodynamic variables, since one cannot make measurements on each and every possible phase, particle size, and composition. A major finding of the work on manganese oxides was labile water-induced oxidation-reduction reactions. These will be studied further by a combination of thermodynamic and synchrotron-based spectroscopic methods, the latter in collaboration with Peggy O’Day at UC Merced. The adsorption of other species, including simple organics, on such redox-active surfaces will also be investigated by a combination of thermochemical and spectroscopic studies. Studies of the energetics of water adsorption on mineral surfaces will be expanded to emphasize the adsorption of CO2 and small organic molecules, relevant to soil, groundwater, and the subsurface environment. Gas adsorption calorimetry, immersion calorimetry, and solution calorimetry will be combined with appropriate analytical and spectroscopic techniques to obtain a comprehensive picture of the interactions and their energetics. The evolution of aqueous aluminum clusters to form aluminum oxyhydroxide precipitates will be studied in detail by a combination of calorimetric and structural methods applied to aqueous samples aged at room temperature. The energetics of new classes of clusters will be explored. The project addresses several common themes relevant to the broad mission of the Department of Energy. Thermochemical data for minerals stable near the Earth’s surface, though still incomplete, are essential for understanding both natural and anthropogenic processes that affect our very existence on this planet. Such data contribute to the fundamental underpinning for mitigation and management strategies for the extraction and use of energy. Fundamental thermodynamic and mechanistic understanding is required to model processes ranging from heavy metal pollution to nuclear waste disposal to climate change.

58 GEOSCIENCES↗
DOE OSTI2017

FIGS—Faint Infrared Grism Survey: Description and Data Reduction

The Faint Infrared Grism Survey (FIGS) is a deep Hubble Space Telescope (HST) WFC3/IR (Wide Field Camera 3 Infrared) slitless spectroscopic survey of four deep fields. Two fields are located in the Great Observatories Origins Deep Survey-North (GOODS-N) area and two fields are located in the Great Observatories Origins Deep Survey-South (GOODS-S) area. One of the southern fields selected is the Hubble Ultra Deep Field. Each of these four fields were observed using the WFC3/G102 grism (0.8 μm–1.15 μm continuous coverage) with a total exposure time of 40 orbits (≈100 kilo-seconds) per field. This reaches a 3σ continuum depth of ≈26 AB magnitudes and probes emission lines to ∼10{sup −17} erg s{sup −1} cm{sup −2}. This paper details the four FIGS fields and the overall observational strategy of the project. A detailed description of the Simulation Based Extraction (SBE) method used to extract and combine over 10,000 spectra of over 2000 distinct sources brighter than m{sub F105W}=26.5 mag is provided. High fidelity simulations of the observations is shown to significantly improve the background subtraction process, the spectral contamination estimates, and the final flux calibration. This allows for the combination of multiple spectra to produce a final high quality, deep, 1D spectra for each object in the survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Toward the analytic bootstrap of energy correlators

In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}$ = 4 super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour techniques, general physical constraints such as pole cancellations, and power correction data in the singular limits to determine its analytic expression. In contrast to previous bootstrap studies restricted to scattering amplitudes for supersymmetric theories, our framework makes use of the properties of Feynman integrals, marking a significant step toward bootstrapping realistic QCD observables. Using this method, we derive analytic expressions for leading-order three-point energy correlators in the multi-collinear limit with equal and unequal energy weights, where the latter are crucial ingredients for projected N -point energy correlators. We also apply the recently developed technique of analytic regression with lattice reduction as a way to bypass needing explicit expressions for the singular limits. Bridging theoretical advances in scattering amplitudes with the renewed interest in weighted cross-sections, our work opens the door to precision tests of QCD dynamics through analytic event-shape predictions.

jet substructure↗
DOE OSTI2022

Potassium carbonate decomposition modeling within rotating detonation engines for direct power extraction applications

We report that recently, there has been a significant interest in detonation-based combustion systems, such as rotating detonation engines (RDE), due to potential performance advantages in propulsion and energy applications. This includes improvements in thermodynamic efficiency, inherently high gas velocities, and the possibility of achieving an increase in total pressure (i.e. pressure gain) through the combustion process. Due to approximating a constant volume combustion process, these devices also tend to exhibit extremely high local gas temperatures relative to a comparable constant pressure combustor. These advantages overlap well with desirable performance characteristics of direct power extraction (DPE) technologies, such as a magnetohydrodynamic (MHD) generator. Typically, in DPE systems hot combustion products are seeded with an easily ionizable material such as potassium carbonate (K 2 CO 3 ) in order to boost the electrical conductivity. However, due to the short gas residence times within an RDE, it was unclear whether forming an electrically conductive combustion plasma would be feasible for integration with a downstream MHD generator. A model is presented which describes the heating, decomposition, and ionization of solid K 2 CO 3 particles and aqueous solutions of K 2 CO 3 in water, for a given initial particle diameter. This model was combined with available computational fluid dynamics (CFD) data for an oxygen-methane RDE in a one-way coupled Eulerian-Lagrangian framework to predict particle trajectories and the corresponding heating, decomposition, and ionization histories. Electrical conductivities were computed using a previously developed model, and a method was proposed to determine an equivalent average electrical conductivity. Results show that particle sizes below ~30 µm are able to fully decompose before reaching the exit of the RDE. While the one-way coupled nature of the simulations precluded rigorous evaluation of the effects of seed material on detonability, a substantial temperature reduction is expected at the detonation wave front due to heating and decomposition. A preliminary comparison is presented between the RDE and an equivalent constant pressure adiabatic combustor, showing a potential performance advantage for the RDE.

42 ENGINEERING↗
DOE OSTI2021

Fourier method for 3-dimensional data fusion of X-ray Computed Tomography and ultrasound

X-ray Computed Tomography (CT) is essential for nondestructive inspection of many manufactured components but is susceptible to various forms of artifacts and noise. In particular, multi-detector row cone-beam CT systems can suffer from so called “cone-beam” artifacts and partial volume effects, particularly on planar edges at the periphery of the field of view in the cone angle dimension. Uni-directional ultrasonic testing methods generally have extremely accurate in-plane depth resolution but poorer lateral resolution due to physical and geometric constraints. This paper presents a novel technique called Computed Tomographic Fusion (CT-F) which uses three-dimensional Fourier filtering to combine x-ray cone-beam CT reconstructions and ultrasound data in the frequency space. The result is a single image with improved accuracy and quality. CT-F mitigates artifacts while allowing for rapid, accurate characterization of large three-dimensional CT volumes. Finally, using simulations and experiments, we demonstrate artifact reduction and edge contrast improvement in volumetric reconstructions.

42 ENGINEERING↗
DOE OSTI2020

Enabling Microscale Processing: Combined Raman and Absorbance Spectroscopy for Microfluidic On-Line Monitoring

Microfluidics have many potential applications including characterization of chemical processes on a reduced scale, spanning the study of reaction kinetics using on-chip liquid–liquid extractions, sample pretreatment to simplify off-chip analysis, and for portable spectroscopic analyses. The use of in situ characterization of process streams from laboratory-scale and microscale experiments on the same chemical system can provide comprehensive understanding and in-depth analysis of any similarities or differences between process conditions at different scales. A well-characterized extraction of Nd(NO 3 ) 3 from an aqueous phase of varying NO 3– (aq) concentration with tributyl phosphate (TBP) in dodecane was the focus of this microscale study and was compared to an earlier laboratory-scale study utilizing counter current extraction equipment. Here, we verify that this same extraction process can be followed on the microscale using spectroscopic methods adapted for microfluidic measurement. Concentration of Nd (based on UV–vis) and nitrate (based on Raman) was chemometrically measured during the flow experiment, and resulting data were used to determine the distribution ratio for Nd. Extraction distributions measured on the microscale were compared favorably with those determined on the laboratory scale in the earlier study. Both micro-Raman and micro-UV–vis spectroscopy can be used to determine fundamental parameters with significantly reduced sample size as compared to traditional laboratory-scale approaches. This leads naturally to time, cost, and waste reductions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride

Surface adsorption is a crucial step in numerous processes, including heterogeneous catalysis, where the adsorption of key species is often used as a descriptor of efficiency. We present here an automated adsorption workflow for semiconductors which employs density functional theory calculations to generate adsorption data in a high-throughput manner. Starting from a bulk structure, the workflow performs an exhaustive surface search, followed by an adsorption structure construction step, which generates a minimal energy landscape to determine the optimal adsorbate-surface distance. An extensive set of energy-based, charge-based, geometric, and electronic descriptors tailored toward catalysis research are computed and saved to a personal user database. Finally, the application of the workflow to zinc telluride, a promising CO 2 reduction photocatalyst, is presented as a case study to illustrate the capabilities of this method and its potential as a material discovery tool.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-G-IeP3-05: Effects of Image Receptor Technology and Dose Reduction Software On Radiation Dose Estimates for Fluoroscopically-Guided Interventional (FGI) Procedures

Purpose: To investigate the effects of image receptor technology and dose reduction software on radiation dose estimates for most frequently performed fluoroscopically-guided interventional (FGI) procedures at a tertiary health care center. Methods: IRB approval was obtained for retrospective analysis of FGI procedures performed in the interventional radiology suites between January-2011 and December-2015. This included procedures performed using image-intensifier (II) based systems which were subsequently replaced, flat-panel-detector (FPD) based systems which were later upgraded with ClarityIQ dose reduction software (Philips Healthcare) and relatively new FPD system already equipped with ClarityIQ. Post procedure, technologists entered system-reported cumulative air kerma (CAK) and kerma-area product (KAP; only KAP for II based systems) in RIS; these values were analyzed. Data pre-processing included correcting typographical errors and cross-verifying CAK and KAP. The most frequent high and low dose FGI procedures were identified and corresponding CAK and KAP values were compared. Results: Out of 27,251 procedures within this time period, most frequent high and low dose procedures were chemo/immuno-embolization (n=1967) and abscess drainage (n=1821). Mean KAP for embolization and abscess drainage procedures were 260,657, 310,304 and 94,908 mGycm{sup 2}, and 14,497, 15,040 and 6307 mGycm{sup 2} using II-, FPD- and FPD with ClarityIQ- based systems, respectively. Statistically significant differences were observed in KAP values for embolization procedures with respect to different systems but for abscess drainage procedures significant differences were only noted between systems with FPD and FPD with ClarityIQ (p<0.05). Mean CAK reduced significantly from 823 to 308 mGy and from 43 to 21 mGy for embolization and abscess drainage procedures, respectively, in transitioning to FPD systems with ClarityIQ (p<0.05). Conclusion: While transitioning from II- to FPD- based systems was not associated with dose reduction for the most frequently performed FGI procedures, substantial dose reduction was noted with relatively newer systems and dose reduction software.

60 APPLIED LIFE SCIENCES↗