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At least 253 records · Page 14

Chemistry of agglutinate fractions in lunar soils

Agglutinates are aggregates of crystalline grains and lithic fragments bonded together by glass. It is thought that glassy agglutinates are formed at the upper surface of the lunar regolith by impact-related melting and welding of soil particles, in response to meteoroid and micrometeoroid bombardment. A description is presented of an investigation in which bulk soils were separated into 'agglutinate' and 'nonagglutinate' fractions. The obtained fractions were analyzed for major, minor, and trace elements. The obtained chemical data for agglutinate and nonagglutinate fractions of lunar soils indicate that agglutinitic glass is enriched in mafic and most lithophile elements relative to the bulk soils. A model involving preferential melting and assimilation of mesostasis material and mafic soil components is proposed to account for the observed chemical data. It is suggested that glassy agglutinates may form more readily in mafic soils than in more feldspathic ones. Such selectivity should be most effective between mare and highland soils, but may possibly operate on a more local scale.

Rhodes, J. M.↗

Calibration of Landsat 8 Aquatic Reflectance Band Data to Spatial Variations in Chlorophyll a, Suspended Sediment, N, and P in Coastal Estuaries of Southern Louisiana

Nutrient enrichment of coastal estuaries is a proven causal agent of harmful algal blooms, fish kills, and hypoxic zones. To enable regional mapping in coastal estuaries of southern Louisiana of Chlorophyll a, suspended sediment, N, and P concentrations, monthly water sample data collected at over 30 stations along a 129 km transect in the Barataria Basin by Turner et al. (2019) were correlated with Landsat 8 aquatic reflectance (ar) band 3 and 4 image data (2013-2016). Results showed significant non-linear correlations (R2 > 0.2) of Landsat ar band 4 values with measured concentrations of Chlorophyll a, total suspended sediment, N, and P. The strongest correlations were revealed between Landsat ar band 4 reflectances and total P concentrations, periodically at R2 values > 0.6. Landsat ar band images revealed detailed variations in total N and P concentrations that were consistent with the measured nutrient declines associated with dilution of freshwater as sampling locations progressed toward more coastal saline waters. Regional map images of ar band 4 in 2019 and 2020 confirmed that recent openings of Bonnet Carre Spillway could have resulted in damage to oyster beds in the brackish Gulf waters near Lake Borgne and the Mississippi River Delta, possibly due to reduced salinity levels and enhanced sediment deposition.

Calibration↗

Isotopic and Fuel Lattice Parameter Trends in Extended Enrichment and Higher Burnup LWR Fuel Vol I: PWR fuel

Commercial light water reactor (LWR) operators and fuel vendors in the United States are pursuing changes to nuclear fuel that include extended enrichment (EE) and accident-tolerant fuel (ATF) designs. The term EE (8% > 235 U > 5%) is used in this report to refer to a subset of high assay low-enriched uranium (HALEU) that is considered usable in commercial US LWRs in the near term. ATF features are designed to improve fuel system performance under accident conditions. One goal of EE is to improve fuel cycle economy by enabling fuel to be depleted to higher burnup than the typical current maximum pin burnup limits (62 gigawatt-days per metric ton of uranium [GWd/MTU]). Adoption of EE, ATF, and high burnup (HBU) fuels in the US commercial fleet requires a clear understanding of the effects on core physics parameters and used fuel isotopic content, as well as confidence in the accuracy of computer code predictions over an expanded range of materials, enrichment, and burnup. A thorough understanding of the applicability and adequacy of benchmark data (e.g., criticality, decay heat, isotopic content) for computer code validation is necessary to ensure that appropriate safety margins are maintained. To prepare for and support these potential changes, the effects of EE, ATF, and HBU are being assessed for selected representative LWR fuel designs. The project is divided into phases: this report summarizes the findings of Phase 1, which focuses on the lattice physics parameter and used fuel isotopic changes for a conventional Westinghouse 17×17 pressurized water reactor (PWR) design. The primary investigation tool is the SCALE Polaris code using the SCALE 56-group Evaluated Nuclear Data File (ENDF)/B-VII.1 cross sections. The goal of the current work is to (1) identify and explain important effects of EE and HBU (reactivity, lattice physics, and isotopic effects) assuming that PWR fuel design and usage remain similar to those for current enrichment fuel, (2) provide limited code-to-code comparisons with higher order cross section libraries and/or codes, and (3) identify any apparent anomalous trends in the results for further investigation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Genome-Resolved Metagenomics of a Photosynthetic Bioreactor Performing Biological Nutrient Removal

Enhanced biological phosphorus removal (EBPR) is an economically and environmentally significant wastewater treatment process for removing excess phosphorus by harnessing the metabolic physiologies of enriched microbial communities. We present a genome-resolved metagenomic data set consisting of 86 metagenome-assembled genome sequences from a photosynthetically operated lab-scale bioreactor simulating EBPR.

McDaniel, Elizabeth A.↗

SetGo: Metadata Readiness for Scientific AI Datasets

Scientific datasets intended for AI use require both computational readiness for model training and metadata readiness for discovery, sharing, and reuse. The Readiness Engine for Data Integration (REDI) addresses computational readiness, but no corresponding tool evaluates whether a dataset’s metadata are sufficiently complete, governed, and standards-compliant for publication and agent-based consumption. Existing FAIR assessors operate only on published repository records, and no single system covers FAIR compliance, licensing, provenance, governance, reproducibility, and catalog readiness together. We present SetGo, an open-source Python toolkit that assesses and repairs metadata readiness across these six dimensions before a dataset is published or archived. Applied to four scientific corpora, SetGo surfaces deficiencies that general-purpose tools do not detect: ERA5 climate metadata scores 4% on ACDD 1.3 compliance; materials datasets fail OPTIMADE species-definition requirements; and PDB-derived proteomics data carries licensing terms incompatible with standard SPDX identifiers. Guided enrichment raises overall FAIR scores from 52–57% to 81–91%, and a single setgo publish command pushes to Hugging Face Hub, CKAN, or OpenMetadata with ML Commons Croissant 1.0 metadata sidecars. To support interactive and automated workflows, SetGo integrates with coding agents powered by large language models (LLMs) through a /setgo skill that enables natural-language execution of the full assess–enrich–publish loop, with user involvement limited to supplying missing metadata values.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗

Structural Polymorphism of Chitin and Chitosan in Fungal Cell Walls From Solid-State NMR and Principal Component Analysis

Chitin is a major carbohydrate component of the fungal cell wall and a promising target for novel antifungal agents. However, it is technically challenging to characterize the structure of this polymer in native cell walls. Here, we recorded and compared 13 C chemical shifts of chitin using isotopically enriched cells of six Aspergillus, Rhizopus, and Candida strains, with data interpretation assisted by principal component analysis (PCA) and linear discriminant analysis (LDA) methods. The structure of chitin is found to be intrinsically heterogeneous, with peak multiplicity detected in each sample and distinct fingerprints observed across fungal species. Fungal chitin exhibits partial similarity to the model structures of α- and γ-allomorphs; therefore, chitin structure is not significantly affected by interactions with other cell wall components. Addition of antifungal drugs and salts did not significantly perturb the chemical shifts, revealing the structural resistance of chitin to external stress. In addition, the structure of the deacetylated form, chitosan, was found to resemble a relaxed two-fold helix conformation. This study provides high-resolution information on the structure of chitin and chitosan in their cellular contexts. The method is applicable to the analysis of other complex carbohydrates and polymer composites.

59 BASIC BIOLOGICAL SCIENCES↗

Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)

Computational approaches for small-molecule drug discovery now regularly scale to the consideration of libraries containing billions of candidate small molecules. One promising approach to increased the speed of evaluating billion-molecule libraries is to develop succinct representations of each molecule that enable the rapid identification of molecules with similar properties. Molecular fingerprints are thought to provide a mechanism for producing such representations. Here, we explore the utility of commonly used fingerprints in the context of predicting similar molecular activity. We show that fingerprint similarity provides little discriminative power between active and inactive molecules for a target protein based on a known active—while they may sometimes provide some enrichment for active molecules in a drug screen, a screened data set will still be dominated by inactive molecules. We also demonstrate that high-similarity actives appear to share a scaffold with the query active, meaning that they could more easily be identified by structural enumeration. Furthermore, even when limited to only active molecules, fingerprint similarity values do not correlate with compound potency. In sum, these results highlight the need for a new wave of molecular representations that will improve the capacity to detect biologically active molecules based on their similarity to other such molecules.

59 BASIC BIOLOGICAL SCIENCES↗

The extraordinary extragalactic supernova remnant in NGC 4449. II - X-ray and optical investigations

Einstein Observatory X-ray observations indicate that the SNR in NGC 4449 is the most luminous X-ray, as well as optical and radio, SNR known. New optical spectroscopy, together with the X-ray data, suggest this exceptional luminosity to be due to chemically enriched material at unusually high densities. A model is proposed in which this SNR resulted from the explosion of a massive star in a medium of nearly 25/cu cm density about 100 years ago. The chemistry in question further suggests that the SNR in NGC 4449 resulted from the explosion of a star whose mass was greater than 25 solar masses.

Blair, W. P.↗

Spatial adaptation procedures on tetrahedral meshes for unsteady aerodynamic flow calculations

Spatial adaptation procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaptation procedures were developed and implemented within a three-dimensional, unstructured-grid, upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in high gradient regions of the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational cost. A detailed description of the enrichment and coarsening procedures are presented and comparisons with experimental data for an ONERA M6 wing and an exact solution for a shock-tube problem are presented to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady results, obtained using spatial adaptation procedures, are shown to be of high spatial accuracy, primarily in that discontinuities such as shock waves are captured very sharply.

Rausch, Russ D.↗

Abundance and Isotopic Composition of Gases in the Martian Atmosphere: First Results from the Mars Curiosity Rover

Repeated measurements of the composition of the Mars atmosphere from Curiosity Rover yield a (40)Ar/N2 ratio 1.7 times greater and the (40)Ar/(36)Ar ratio 1.6 times smaller than the Viking Lander values in 1976. The unexpected change in (40)Ar/N2 ratio probably results from different instrument characteristics although we cannot yet rule out some unknown atmospheric process. The new (40)Ar/(36)Ar ratio is more aligned with Martian meteoritic values. Besides Ar and N2 the Sample Analysis at Mars instrument suite on the Curiosity Rover has measured the other principal components of the atmosphere and the isotopes. The resulting volume mixing ratios are: CO2 0.960(+/- 0.007); (40)Ar 0.0193(+/- 0.0001); N2 0.0189(+/- 0.0003); O2 1.45(+/- 0.09) x 10(exp -3); and CO 5.45(+/- 3.62) x 10(exp 4); and the isotopes (40)Ar/(36)Ar 1.9(+/- 0.3) x 10(exp 3), and delta (13)C and delta (18)O from CO2 that are both several tens of per mil more positive than the terrestrial averages. Heavy isotope enrichments support the hypothesis of large atmospheric loss. Moreover, the data are consistent with values measured in Martian meteorites, providing additional strong support for a Martian origin for these rocks.

Results from Curiosity↗

Critical Minerals and Rare Earth Elements in Powder River Basin Coal and Associated Sediments, Wyoming, USA

The demand for Rare Earth Elements (REE) and other critical minerals (CM) required for consumer products, defense-related applications, and low-carbon energy technology is increasing rapidly. Unconventional sources of REE/CM, such as coal and associated sediments, could prove very important in building resilient and ethical energy supply chains. Utilization of existing infrastructure and the highly trained energy workforce in traditionally coal-producing regions in emerging REE/CM industries could provide an economic boost to coal communities. The Powder River Basin (PRB) of Wyoming and Montana, USA, is a prime candidate to investigate the feasibility of extracting REE/CM from coal and associated sediments. The PRB hosts thick (>50 ft) coal seams that are mined at the surface and more than 40% of the coal produced in the US comes from the PRB. Geochemical data from multiple locations in PRB coal systems show REE enrichments at the top and bottom margins and at internal partings in coal seams. This trend is exhibited in two cores drilled at Peabody’s North Antelope Rochelle mine in the east central PRB, the largest coal mine in the world. The two cores include the Wyodak Anderson coal zone as well as the over- and underlying shale units. The Wyodak Anderson coal zone is part of the Paleocene Tongue River Member of the Fort Union Formation in which most of the coal resources in the PRB reside. To understand REE/CM enrichment, a total of 188 samples were analyzed for their major and trace element chemistry from both cores, sampled at one foot or smaller intervals. The two cores show distinct REE enrichments in the uppermost and lowermost 3 to 12 feet of the Wyodak Anderson coal zone, as well as enrichments in bounding carbonaceous shale units. Total REE+Y (REY) concentrations as high as 2510 ppm (all concentrations reported on an ash basis), or 15 times average upper continental crust values (Taylor and McLennan, 1995), were identified in the coal. Partings within the coal zone also show relative REE enrichment, with concentrations up to 485 ppm REY. The remaining interior portions of the coal zone contain lower concentrations of REE, resulting in an average REY for all samples from both cores of 288 ppm. The proportion of high-value critical REE (Nd, Eu, Tb, Dy, Er, Y) compared to REY averages 36%, which is higher than the critical REE proportion in average upper continental crust of 33%. This finding highlights the relative enrichment of middle REE compared to light REE, in contrast to many conventional REE deposits. Other critical trace elements that show enrichments above average upper continental crust include Ga, Nb, and V. Within this sample suite, Ga concentrations range from 2.8 to 213 ppm, with an average of 29 ppm; Nb from 2.9 to 166 ppm with an average of 26 ppm; and V from 27 to 1695 ppm with an average of 188 ppm. None of these trace elements exhibit the same distinct pattern of enrichment as REE in the upper and lower bounding layers and internal partings of the coal zone. Major element chemistry indicates CaO concentrations averaging ~25% in the coal samples from both cores, which has important implications for the extractability of REE from coal. Calcium-rich PRB coal has been shown to be more amenable to REE extraction than lower calcium coals by some methods (Stuckman et al., 2019; Taggart et al., 2016), highlighting the importance of REE extractability in addition to REE concentration in assessing the value of potential feedstocks. The original coal resource in the PRB is estimated at 1.16 trillion short tons (Luppens et al., 2015). Thus, the PRB represents an important potential unconventional source for REE and other CM. Ongoing research to fully characterize the REE/CM resource, identify enrichment mechanisms, and further develop and scale extraction technologies is necessary to understand the full potential of this resource.

Phillips, Erin↗

A Multi-scale, Geo-data Science Method for Assessing Unconventional Critical Mineral Resources

Critical minerals (CM) supply raw materials that constitute many of our essential infrastructure, defense, technology, and electrification needs. Currently, production and refinement of these materials from conventional sources is limited to few regions globally, which makes supply of these resources particularly venerable to disruption. To help overcome these risks and meet growing demand, attention has focused on identifying and developing resource potential of unconventional geologic CM sources, such as rare-earth elements in sedimentary systems. However, the unconventional nature of these types of sources means they are often poorly characterized and/or under-explored with respect to conventional counterparts. We present a regional case study for an Unconventional Rare-earth and Critical minerals (URC) assessment method for predicting and identifying REE resource potential and occurrence in unconventional systems in the Central Appalachian Basin (CAB). The method utilizes a geologic and geospatial data-driven approach, informed and guided by knowledge of REE enrichment processes, to systematically predict and identify areas of higher enrichment. Results from the test case indicate locations with potential for different types of coal-REE deposits, demonstrating its utility for reducing the area of exploration and identifying sites for more detailed investigation. Building upon the regional scale assessment capability, ongoing science-based enhancements to the method will allow for finer-scale (e.g., mine-scale) predictions required to support technical and economic assessments.

Creason, Christopher↗

High-Precision Nd Isotopes in Picrites from Hawaii and Iceland - No Evidence for an Early-Formed Enriched Reservoir

New high-precision Nd isotope measurements have shown that the present-day Nd-142/Nd-144 for average chondrites is approximately 20 ppm lower than that for the terrestrial standard and all recent mantle-derived samples measured to date. One explanation for these differences is that an enriched missing reservoir with lower Nd-142/Nd-144 resides in the mantle to balance the bulk Earth to chondritic. Data from Archean Greenland rocks show anomalies in Nd-142/Nd-144 of up to 40 ppm higher than the proposed average for chondrites. This difference between the Archean Greenland rocks and present-day mantle-derived samples has been interpreted to result from remixing of an early-formed enriched reservoir into the convecting mantle during the Archean. If so, the implication from this is that remixing of the enriched reservoir largely shut down some time in the past such that it must at present reside in a region in the mantle that infrequently participates dynamically and leading to volcanism at the surface. Several studies have suggested that the missing reservoir may be present just above the coremantle boundary (CMB). Depending on the size of this reservoir it could potentially make up all of D or exist as distinct domains within it. If such a reservoir does exist, then mantle-derived samples from plume systems that are thought to come from the CMB may be the best opportunity to identify this component using high-precision Nd isotope measurements. To test this, picrites from Hawaii with coupled enrichments in Os-186-Os-187 that has been proposed to be a signature of core-mantle interaction were measured on the JSC Triton for high-precision Nd-142/Nd-144. For comparison, picrites from Hawaii and Iceland that do not show coupled enrichments in Os-186-Os-187 were measured. We have established an external precision for Nd-142/Nd-144 of 3.6 ppm (2 sigma) during the analytical campaign. The Iceland (n=5) and Hawaiian data (n=9) have Nd-142 ranging from -0.01 plus or minus 0.03 to +0.03 plus or minus 0.03 (2 sigma) and there is no resolvable difference between samples with Os isotope enrichments versus those without. The average epsilon Nd-142 of +0.011 plus or minus 0.034 (2 sigma ) for all of the samples (n=14) is not resolvable from the Ames and La Jolla standards with epsilon Nd-142 of +0.000 plus or minus 0.036 (n=16, 2 sigma). These data confirm recent measurements on lavas for the absence of an ancient enriched Nd-142 isotopic signature in plume systems likely derived from D and indicates that such a reservoir, if existing, must now reside in areas of the deep mantle that plumes do not sample.

Brandon, A. D.↗

Jupiter: Atmospheric Sounding and Sensing of the Interior (JASSI)

The formation of the giant planets is one of the most fundamental questions in solar system exploration. Understanding the process that led to the creation of Jupiter is essential to understanding the nature of the primordial solar nebula, and the formation of our solar system and others currently being discovered. Data from Galileo combined with HST and Ulysses results validated our basic understanding of Jupiter as a giant planet whose gaseous envelope consists of solar nebula gas enriched in elements heavier than He by in falling icy planetesimals. However, the current Galileo Probe data set does not itself allow firm conclusions about the original planetesimal composition or the process of giant planet formation - we crucially need the O and N abundances that Galileo could not determine. We propose a new and simple concept capable of determining these abundance in Jupiter plus substantial gravity science. Additional information is contained in the original extended abstract.

Bolton, S. J.↗

Genetic relations between the moon and meteorites

The moon is shown to have an oxygen isotope distribution similar to that of the earth and the differentiated meteorites (achondrites, mesosiderites, pallasites, irons) but, according to the same criterion, the moon is unrelated to the ordinary chondrites or carbonaceous chondrites. The principal differences between the inferred chemical composition of the moon and that of chondritic meteorites is the depletion of volatile and semivolatile elements, the enrichment of uranium by a factor of 10-15, and the enrichment of the source regions of mare basalts in LIL elements by a factor of 5-10. The reported data support the theory that the moon was formed by the capture of differentiated meteorites. Volatile-element depletion and 'refractory' element enrichment are considered.

Clayton, R. N.↗

A path to intelligent watersheds: coordinating the data to decision pipeline

Operations of multi-reservoir systems are challenged in-part by the interplay of complex physical processes functioning within the watershed. The employment of intelligent systems can be of aid by linking environmental sensing, information technology, data analytics, simulation and decision support to achieve a data-to-decision flow of information. A further challenge is that watershed resources are managed for multiple purposes requiring some level of coordination among numerous resource managers, asset operators and users. System intelligence in this context relies on shared community platforms (data portals, community models), and coordinated communication between decision makers. Opportunities to enrich watershed intelligence has been the subject of a roadmapping exercise for the Department of Energy’s Water Power Technologies Office which has relied on broad stakeholder engagement. Initial phases of engagement involved personal interviews and a series of virtual group meetings, which focused on identifying opportunities to improve the intelligence of the physical infrastructure within our watersheds—examples of feedback include improved sensing of snowpack and runoff, data standards for facilitated data sharing, and better forecasting tools. The latter phase of engagement involved the conduct of a case study in the Upper Colorado River basin where key stakeholders were interviewed to map how their decisions are informed by intelligence from other basin stakeholders. Our presentation will highlight the interdisciplinary flow of information in complex watershed systems and identify physical and institutional opportunities toward the strategic operation of water infrastructure.

Colorado River↗

Prediction of condition-specific regulatory genes using machine learning

Recent advances in genomic technologies have generated data on large-scale protein–DNA interactions and open chromatin regions for many eukaryotic species. How to identify condition-specific functions of transcription factors using these data has become a major challenge in genomic research. To solve this problem, we have developed a method called ConSReg, which provides a novel approach to integrate regulatory genomic data into predictive machine learning models of key regulatory genes. Using Arabidopsis as a model system, we tested our approach to identify regulatory genes in data sets from single cell gene expression and from abiotic stress treatments. Our results showed that ConSReg accurately predicted transcription factors that regulate differentially expressed genes with an average auROC of 0.84, which is 23.5–25% better than enrichment-based approaches. To further validate the performance of ConSReg, we analyzed an independent data set related to plant nitrogen responses. ConSReg provided better rankings of the correct transcription factors in 61.7% of cases, which is three times better than other plant tools. We applied ConSReg to Arabidopsis single cell RNA-seq data, successfully identifying candidate regulatory genes that control cell wall formation. Our methods provide a new approach to define candidate regulatory genes using integrated genomic data in plants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The MUSIC Critical Benchmark and Nuclear Data

The Measurement of Uranium Subcritical and Critical (MUSIC) experiment was a series of measurements of critical and subcritical configurations of bare highly enriched uranium. The goal was to compare measurement methods, analysis techniques, and simulation methods across regimes of criticality and to provide high-quality validation of 235 U nuclear data. A benchmark evaluation of the two critical configurations of the MUSIC experiments will soon be published in the release of the International Criticality Safety Benchmark Evaluation Project Handbook. The recent execution of the experiment aids in proper quantification of model simplifications and all uncertainties associated with the experiment. Historical benchmark evaluations are heavily relied on for uranium nuclear data validation despite the fact that the same level of documentation and comparable uncertainty analysis may not be present. The MUSIC evaluation is less likely to include “unknown unknowns” that could impede accurately modeling the system. Presented are both highly detailed and very simplified models, which represent the experimental configurations accurately, aiding the users of the benchmark for nuclear data or transport code validation. The sensitivities of k eff to nuclear data and nuclear data–related uncertainties are very similar between this experiment and previous bare uranium sphere experiments. In addition, the nuclear data uncertainties to any nuclides other than 235 U are small. For all these reasons, the recently evaluated MUSIC benchmark critical configurations could prove very useful for 235 U nuclear data validation. Currently, major libraries have good agreement with the experimental results, within 200 pcm for all nuclear data libraries, and within one standard deviation of the experimental result for most. Suggested nuclear data adjustments based on MUSIC and Lady Godiva are also presented, with posterior improvements to both the agreement in k eff and the uncertainty associated with the nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗