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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Controlled precision QUBO-based algorithm to compute eigenvectors of symmetric matrices

We describe an algorithm to compute the extremal eigenvalues and corresponding eigenvectors of a symmetric matrix which is based on solving a sequence of Quadratic Binary Optimization problems. This algorithm is robust across many different classes of symmetric matrices; It can compute the eigenvector/eigenvalue pair to essentially any arbitrary precision, and with minor modifications, can also solve the generalized eigenvalue problem. Performance is analyzed on small random matrices and selected larger matrices from practical applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Two (or more) for one: Identifying classes of household energy- and water-saving measures to understand the potential for positive spillover

A key component of behavior-based energy conservation programs is the identification of target behaviors. A common approach is to target behaviors with the greatest energy-saving potential. The concept of behavioral spillover introduces further considerations, namely that adoption of one energy-saving behavior may increase (or decrease) the likelihood of other energy-saving behaviors. This research aimed to identify and describe household energy- and water-saving measure classes within which positive spillover is likely to occur (e.g., adoption of energy-efficient appliances may correlate with adoption of water-efficient appliances), and explore demographic and psychographic predictors of each. Nearly 1,000 households in a California city were surveyed and asked to report whether they had adopted 75 different energy- and/or water-saving measures. Principal Component Analysis and Network Analysis based on correlations between adoption of these diverse measures revealed and characterized eight water-energy-saving measure classes: Water Conservation, Energy Conservation, Maintenance and Management, Efficient Appliance, Advanced Efficiency, Efficient Irrigation, Green Gardening, and Green Landscaping. Understanding these measure classes can help guide behavior-based energy program developers in selecting target behaviors and designing interventions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

A QUBO formulation for top-τ eigencentrality nodes

The efficient calculation of the centrality or “hierarchy” of nodes in a network has gained great relevance in recent years due to the generation of large amounts of data. The eigenvector centrality (aka eigencentrality) is quickly becoming a good metric for centrality due to both its simplicity and fidelity. In this work we lay the foundations for solving the eigencentrality problem of ranking the importance of the nodes of a network with scores from the eigenvector of the network, using quantum computational paradigms such as quantum annealing and gate-based quantum computing. The problem is reformulated as a quadratic unconstrained binary optimization (QUBO) that can be solved on both quantum architectures. The results focus on correctly identifying a given number of the most important nodes in numerous networks given by the sparse vector solution of our QUBO formulation of the problem of identifying the top- τ highest eigencentrality nodes in a network on both the D-Wave and IBM quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Temporal serum neurofilament light chain concentrations in sheep inoculated with the agent of classical scrapie

Objective: Neurofilament light chain (Nf-L) has been used to detect neuroaxonal damage in the brain caused by physical injury or disease. The purpose of this study was to determine if serum Nf-L could be used as a biomarker for pre-symptomatic detection of scrapie in sheep. Methods: Four sheep with prion protein genotype AVQQ were intranasally inoculated with the classical scrapie strain x124. Blood was collected every 4 weeks until 44 weeks post-inoculation, at which point weekly collection commenced. Serum was analyzed using single molecule array (Quanterix SR-X) to evaluate Nf-L concentrations. Results: Scrapie was confirmed in each sheep by testing homogenized brainstem at the level of the obex with a commercially available enzyme immunoassay. Increased serum Nf-L concentrations were identified above the determined cutoff during the last tenth of the respective incubation period for each sheep. Throughout the time course study, PrP Sc accumulation was not detected antemortem by immunohistochemistry in rectal tissue at any timepoint for any sheep. RT-QuIC results were inconsistently positive throughout the timepoints tested for each sheep; however, each sheep had at least one timepoint detected positive. When assessing serum Nf-L utility using receiver operator characteristic curves against different clinical parameters, such as asymptomatic and symptomatic (pruritus or neurologic signs), results showed that Nf-L was most useful at being an indicator of disease only late in disease progression when neurologic signs were present. Conclusion: Serum Nf-L concentrations in the cohort of sheep increased as disease progressed; however, serum Nf-L did not increase during the presymptomatic window. The levels increased substantially throughout the final 10% of the animals’ scrapie incubation period when other clinical signs were present. Serum Nf-L is not a reliable biomarker for pre-clinical detection of scrapie.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Metadynamics simulations reveal mechanisms of Na + and Ca 2+ transport in two open states of the channelrhodopsin chimera, C1C2

Cation conducting channelrhodopsins (ChRs) are a popular tool used in optogenetics to control the activity of excitable cells and tissues using light. ChRs with altered ion selectivity are in high demand for use in different cell types and for other specialized applications. However, a detailed mechanism of ion permeation in ChRs is not fully resolved. Here, we use complementary experimental and computational methods to uncover the mechanisms of cation transport and valence selectivity through the channelrhodopsin chimera, C1C2, in the high- and low-conducting open states. Electrophysiology measurements identified a single-residue substitution within the central gate, N297D, that increased Ca 2+ permeability vs. Na + by nearly two-fold at peak current, but less so at stationary current. We then developed molecular models of dimeric wild-type C1C2 and N297D mutant channels in both open states and calculated the PMF profiles for Na + and Ca 2+ permeation through each protein using well-tempered/multiple-walker metadynamics. Results of these studies agree well with experimental measurements and demonstrate that the pore entrance on the extracellular side differs from original predictions and is actually located in a gap between helices I and II. Cation transport occurs via a relay mechanism where cations are passed between flexible carboxylate sidechains lining the full length of the pore by sidechain swinging, like a monkey swinging on vines. In the mutant channel, residue D297 enhances Ca 2+ permeability by mediating the handoff between the central and cytosolic binding sites via direct coordination and sidechain swinging. We also found that altered cation binding affinities at both the extracellular entrance and central binding sites underly the distinct transport properties of the low-conducting open state. This work significantly advances our understanding of ion selectivity and permeation in cation channelrhodopsins and provides the insights needed for successful development of new ion-selective optogenetic tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Strengthening of enterococcal biofilms by Esp

Multidrug-resistant (MDR) Enterococcus faecalis are major causes of hospital-acquired infections. Numerous clinical strains of E . faecalis harbor a large pathogenicity island that encodes enterococcal surface protein (Esp), which is suggested to promote biofilm production and virulence, but this remains controversial. To resolve this issue, we characterized the Esp N-terminal region, the portion implicated in biofilm production. Small angle X-ray scattering indicated that the N-terminal region had a globular head, which consisted of two DEv-Ig domains as visualized by X-ray crystallography, followed by an extended tail. The N-terminal region was not required for biofilm production but instead significantly strengthened biofilms against mechanical or degradative disruption, greatly increasing retention of Enterococcus within biofilms. Biofilm strengthening required low pH, which resulted in Esp unfolding, aggregating, and forming amyloid-like structures. The pH threshold for biofilm strengthening depended on protein stability. A truncated fragment of the first DEv-Ig domain, plausibly generated by a host protease, was the least stable and sufficient to strengthen biofilms at pH ≤ 5.0, while the entire N-terminal region and intact Esp on the enterococcal surface was more stable and required a pH ≤ 4.3. These results suggested a virulence role of Esp in strengthening enterococcal biofilms in acidic abiotic or host environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Wetting behaviors of fluoroterpolymer fiber films

Various aspects of electrospun fibers prepared from terpolymer of tetrafluoroethylene (TFE), hexafluoropropylene (HFP), and vinylidene fluoride (VDF) (THV)/acetone solutions at two applied voltages, THV/acetone solutions having Texas montmorillonite with two ratios, and THV/ethyl acetate solutions using two needle sizes are described. Fibers from THV/acetone and THV/ethyl acetate solutions showed shallow indentations and pores, respectively. The clay, functioning as electrospinning agent, did not influence the fiber morphology, but yielded narrower fiber diameter distribution and the thinnest fibers. Heterogeneous fiber diameter distribution and increase in the fiber diameters were observed by lowering the voltage for fibers of THV/acetone solutions. Fibers from THV/ethyl acetate solutions had the largest diameter and the broadest diameter distribution. Electrospun THV fibers having both hydrophobic characteristics with nearly 140° water contact angles and oleophilic properties with oil contact angles less than 45° might have applications in areas such as water/oil separation.

02 PETROLEUM↗
DOE OSTI2020

Production of Cf-252 and other transplutonium isotopes at Oak Ridge National Laboratory

In 1957 Glenn T. Seaborg conceived and advocated for the construction of the High Flux Isotope Reactor (HFIR) and the Transuranium Processing Plant (since then renamed the Radiochemical Engineering Development Center, or REDC) at Oak Ridge National Laboratory. There, heavily shielded hot cells, glove boxes, and laboratories allow recovery of transuranium elements produced in substantial quantities. Seaborg’s vision of HFIR and REDC producing milligram quantities of berkelium, californium, and einsteinium has been fulfilled beginning in 1966 through May 2019 with 78 production campaigns yielding a cumulative totals of 1.2 g of 249 Bk, 10.2 g of 252 Cf, 39 mg of 253 Es, and 15 pg of 257 Fm. Notably, 252 Cf is a neutron source used in many industrial applications including oil exploration; process control systems for the cement industry, coal analysis, and power production; sources to start nuclear reactors and perform nondestructive materials analyses; homeland security and national defense detection devices; and medical research. Isotopes made available through transplutonium production at HFIR/REDC have enabled scientists to study the nuclear properties and reactions, chemical properties, optical properties, and solid-state properties of transplutonium elements. Long-lived isotopes have served as targets in heavy ion accelerators to produce heavier elements leading to the discovery of 104 Rf, 105 Db, 106 Sg, 113 Nh, 114 Fl, 115 Mc, 116 Lv, 117 Ts, and 118 Og. This paper reviews the evolution of the processing flowsheets to produce, separate, and purify transplutonium isotopes, which have evolved over 50 years of operation at HFIR and REDC, and summarizes directions of future work to improve the efficiency of the production operations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

High-temperature and high-pressure NMR investigations of low viscous fluids confined in mesoporous systems

Abstract In this contribution, the relaxation and diffusional behaviors of low viscous fluids, water and methanol confined into mesoporous silica and controlled size pore glass were investigated. The engineered porous systems are relevant to geologically important subsurface energy materials. The engineered porous proxies were characterized by Brunauer–Emmett–Teller (BET) surface analyzer, nuclear magnetic resonance (NMR) spectroscopy, and electron microscopy (EM) to determine surface area, pore-wall protonation and morphology of these materials, respectively. The confined behavior of the low viscous fluids was studied by varying pore diameter, fluid-to-solid ratio, temperature, and pressure, and then compared to bulk liquid state. Both relaxation and diffusion behaviors for the confined fluids showed increasing deviation from pure bulk fluids as the fluid-to-solid ratio was decreased, and surface-to-volume ratio ( S / V ) was varied. Variable pressure deuteron NMR relaxation of confined D 2 O and confined methanol, deuterated at the hydroxyl or methyl positions, were performed to exploit the sensitivity of the deuteron quadrupole moment to molecular rotation. The methanol results demonstrated greater pressure dependence than those for water only in bulk. The deviations from bulk liquid behavior arise from different reasons such as confinement and the interactions between confined fluid and the nano-pore wall. The results of the present report give insight into the behavior of low viscosity fluid in nano-confined geometries under different state conditions.

Chemistry↗
DOE OSTI2021

COVID19 Disease Map, a computational knowledge repository of virus–host interaction mechanisms

We need to effectively combine the knowledge from surging literature with complex datasets to propose mechanistic models of SARS-CoV-2 infection, improving data interpretation and predicting key targets of intervention. Here, we describe a large-scale community effort to build an open access, interoperable and computable repository of COVID-19 molecular mechanisms. The COVID-19 Disease Map (C19DMap) is a graphical, interactive representation of disease-relevant molecular mechanisms linking many knowledge sources. Notably, it is a computational resource for graph-based analyses and disease modelling. To this end, we established a framework of tools, platforms and guidelines necessary for a multifaceted community of biocurators, domain experts, bioinformaticians and computational biologists. The diagrams of the C19DMap, curated from the literature, are integrated with relevant interaction and text mining databases. We demonstrate the application of network analysis and modelling approaches by concrete examples to highlight new testable hypotheses. This framework helps to find signatures of SARS-CoV-2 predisposition, treatment response or prioritisation of drug candidates. Such an approach may help deal with new waves of COVID-19 or similar pandemics in the long-term perspective.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hybrid predictive modeling approach simulated evapotranspiration and ecosystem respiration data

This dataset includes measured data used for developing hybrid-predictive-modeling (HPM) approach and simulated evapotranspiration and ecosystem respiration data across several Fluxnet sites, SNOTEL sites and East River locations (Chen et al., 2020 in review). Fluxnet sites considered in this study include: CA-OAS, CA-OBS, US-NR1, US-TON, US-VAR, US-SRM, US-WHS, US-WKG. Snotel sites Butte (ER-BT), Porphyry Creek (ER-PK) and Schofield Pass (ER-SP) are included as well 16 east river locations with different vegetation types denoted by evergreen forests (EF), deciduous forests (DF), riparian shrublands (RS) and meadow grassland (MS). This data package includes: 1) A summary spread sheet of the sites and acronyms for data variables. 2) Processed Fluxnet datasets that are obtained from Fluxnet.fluxdata.org with HPM estimated evapotranspiration (ET) and ecosystem respiration (RECO). Trained models and metrics for parameters for the Fluxnet sites were added in an update on November 2, 2020; 3) Processed SNOTEL datasets obtained from www.nrcs.usda.gov/snow/ and HPM estimated ET and RECO; 4) Weather data at east river locations obtained from DAYMET (daymet.ornl.gov) as well as HPM estimated ET and RECO. NDVI datasets are obtained from Landsat 5, 7 and 8 on Google Earth Engine platform. Detailed QA/QC and sampling methods of measured data are available at the original data source.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Gap-filled water quality, Normalized Differenced Vegetation Index, total nitrogen (nitrate and ammonia) deposition, and land cover data trends for the Continental United States

The purpose of this work was to quantify trends in water quality, total nitrogen deposition, vegetation, and land-use trends for the Continental United States (CONUS). This dataset contains gap-filled daily and yearly in-stream carbon (C) and nitrogen (N) concentrations, discharge, and calculated exports from United States Geological Survey (USGS) National Water Information System (NWIS) stations across the United States of six different nitrogen parameters (Supplementary Table A1), one carbon parameter, and temperature (USGS, 2016, 2018) (https://waterdata.usgs.gov/nwis). The final water quality dataset is merged with the normalized differenced vegetation index (NDVI), total deposition (TDEP), landcover, and elevation datasets. All data are available at the CONUS scale as well as at the scale of hydrologic unit codes: (HUC) HUC8, HUC6, HUC4, and HUC2 watersheds. There are two zip files associated with this data package. I split the data into two equal sized zip files to comply with the data size limits, however the datasets are the same within each zip file. All data files can be read in directly into the R software.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Differential concentration discharge for the upper and lower reaches of the East River Watershed, Colorado

This dataset captures the difference in concentration over the difference in discharge across upper and lower reaches of the East River watershed for 2015 and 2016 water years. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. Herein, the upper reach is defined as the segment between EAQ (East Above Quigley) and EBC (East Below Copper), and the lower reach is defined as the segment between EBC and PH (Pump House). The overall purpose of the dataset is to provide a better accounting of the gains, losses or fractional solute turnover between sampling stations. Compiled data for the two segments (EAQ to EBC and EBC to PH) are provided in two Excel files, and the same data are provided in csv format in the corresponding zip files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Assessment of Spatiotemporal Variability of Evapotranspiration and Its Governing Factors in a Mountainous Watershed at the East River, Colorado, Water: Dataset

This data package contains simulation results of daily evapotranspiration for 17 locations of meteorological stations with different precipitation, air temperature and vegetation within the East River Watershed, Colorado (CLMResult.csv). Daily precipitation data is included for reference. These are the main results of the paper Tran, 2019. Meteorological stations names, latitude and longitude coordinates of meteorological stations, types of lands from the National Land Cover Database, and a comparison with the community land model (CLM) data are also included (Met_LC.csv). The purpose of this data is to analyze the spatio-temporal variations of evapotranspiration at the East River Watershed and understand the factors that control these variations. More information regarding the study, methods, and findings can be found in the Related Reference paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Modeling the impact of riparian hollows on river corridor nitrogen exports, Frontiers in Water: Dataset

This package contains all reactive transport simulation outputs used in "Modeling the impact of riparian hollows on river corridor nitrogen exports" (Rogers, D.B., et al., 2021). The simulation outputs reflect hydrological and biogeochemical behavior of a single, generalized riparian hollow located in the intra-meander region of a sub-alpine floodplain under transient hydrological conditions. The context for, purpose of, and conclusions drawn from this model are detailed in Rogers, D.B., et al., 2021.The .zip file contains simulation outputs for each of the five time periods analyzed (see metadata for specific dates), with each folder representing one continuous simulation period. Within each folder are the raw simulation outputs, which are comprised of hundreds of files. Files ending in ".vtk" are best visualized and analyzed using ParaView (https://www.paraview.org). All other files are best viewed or analyzed using R. For a detailed description of the meaning of each file, refer to the ".fls" file located in each folder.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

ESS-DIVE Reporting Format for File-level Metadata

The ESS-DIVE reporting format for file-level metadata (FLMD) provides granular information at the data file level to describe the contents, scope, and structure of the data file to enable comparison of data files within a data package. The FLMD are fully consistent with and augment the metadata collected at the data package level. We developed the FLMD template based on a review of a small number of existing FLMD in use at other agencies and repositories with valuable input from the Environmental Systems Science (ESS) Community. Also included is a template for a CSV Data Dictionary where users can provide file-level information about the contents of a CSV data file (e.g., define column names, provide units). Files are in .csv, .xlsx, and .md. Templates are in both .csv and .xlsx (open with e.g. Microsoft Excel, LibreOffice, or Google Sheets). Open the .md files by downloading and using a text editor (e.g. Notepad or TextEdit). Though we provide Excel templates for the file-level metadata reporting format, our instructions encourage users to 'Save the FLMD template as a CSV following the CSV Reporting Format guidance'. In addition, we developed the ESS-DIVE File Level Metadata Extractor which is a lightweight python script that can extract some FLMD fields following the recommended FLMD format and structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

ESS-DIVE Reporting Format for Comma-separated Values (CSV) File Structure

The ESS-DIVE reporting format for Comma-separated Values (CSV) file structure is based on a combination of existing guidelines and recommendations including some found within the Earth Science Community with valuable input from the Environmental Systems Science (ESS) Community. The CSV reporting format is designed to promote interoperability and machine-readability of CSV data files while also facilitating the collection of some file-level metadata content. Tabular data in the form of rows and columns should be archived in its simplest form, and we recommend submitting these tabular data following the ESS-DIVE reporting format for generic comma-separated values (CSV) text format files. In general, the CSV file format is more likely accessible by future systems when compared to a proprietary format and CSV files are preferred because this format is easier to exchange between different programs increasing the interoperability of a data file. By defining the reporting format and providing guidelines for how to structure CSV files and some field content within, this can increase the machine-readability of the data file for extracting, compiling, and comparing the data across files and systems.Data package files are in .csv, .png, and .md. Open the .csv with e.g. Microsoft Excel, LibreOffice, or Google Sheets. Open the .md files by downloading and using a text editor (e.g., notepad or TextEdit). Open the .png in e.g. a web browser, photo viewer/editor, or Google Drive.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Templates for developing and versioning data standards and reporting formats using GitHub

This data package contains three templates that can be used for creating README files and Issue Templates, written in the markdown language, that support community-led data reporting formats. We created these templates based on the results of a systematic review (see related references) that explored how groups developing data standard documentation use the Version Control platform GitHub, to collaborate on supporting documents. Based on our review of 32 GitHub repositories, we make recommendations for the content of README Files (e.g., provide a user license, indicate how users can contribute) and so 'README_template.md' includes headings for each section. The two issue templates we include ('issue_template_for_all_other_changes.md' and 'issue_template_for_documentation_change.md') can be used in a GitHub repository to help structure user-submitted issues, or can be modified to suit the needs of data standard developers. We used these templates when establishing ESS-DIVE's community space on GitHub (https://github.com/ess-dive-community) that includes documentation for community-led data reporting formats. We also include file-level metadata 'flmd.csv' that describes the contents of each file within this data package. Lastly, the temporal range that we indicate in our metadata is the time range during which we searched for data standards documented on GitHub.

54 ENVIRONMENTAL SCIENCES↗