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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 793 records · Page 44

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DOE OSTI2024

Solvent organization in the ultrahigh-resolution crystal structure of crambin at room temperature

Ultrahigh-resolution structures provide unprecedented details about protein dynamics, hydrogen bonding and solvent networks. The reported 0.70 Å, room-temperature crystal structure of crambin is the highest-resolution ambient-temperature structure of a protein achieved to date. Sufficient data were collected to enable unrestrained refinement of the protein and associated solvent networks using SHELXL . Dynamic solvent networks resulting from alternative side-chain conformations and shifts in water positions are revealed, demonstrating that polypeptide flexibility and formation of clathrate-type structures at hydrophobic surfaces are the key features endowing crambin crystals with extraordinary diffraction power.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1983

Peculiar ultraviolet interstellar extinction

In connection with investigations of the physical characteristics of interstellar dust, a study of objects with peculiar extinction might provide new insights about the composition, size distribution, formation, and destruction of the particulate matter. Meyer and Savage (1981) have found that the dust toward many stars exhibits peculiar UV extinction. The present investigation is concerned with International Ultraviolet Explorer (IUE) spectrophotometric measurements for a sample of stars judged by Meyer and Savage to have highly anomalous UV extinction as inferred from the broad-band Astronomical Netherlands Satellite (ANS) data. The reported IUE measurements provide the opportunity to determine if the ANS photometry measurements of Meyer and Savage are anomalous because of peculiar extinction.

Massa, D.↗

DOE OSTI2020

Locating Methyl-Etherified and Methyl-Esterified Uronic Acids in the Plant Cell Wall Pectic Polysaccharide Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II) is a structurally complex pectic polysaccharide that exists as a borate ester cross-linked dimer in the cell walls of all vascular plants. The glycosyl sequence of RG-II is largely conserved, but there is evidence that galacturonic acid (GalA) methyl etherification and glucuronic acid (GlcA) methyl esterification vary in the A sidechain across plant species. Methyl esterification of the galacturonan backbone has also been reported but not confirmed. Here we describe a new procedure, utilizing aq. sodium borodeuteride (NaBD4)-reduced RG-II, to identify the methyl esterification status of backbone GalAs. Our data suggest that up to two different GalAs are esterified in the RG-II backbone. We also adapted a procedure based on methanolysis and NaBD4 reduction to identify 3-, 4-, and 3,4-O-methyl GalA in RG-II. These data, together with matrix-assisted laser desorption/ionization–time-of-flight mass spectrometry (MALDI-TOF) MS analysis of sidechain A generated from selected RG-IIs and their NaBD4-reduced counterparts, suggest that methyl etherification of the ß-linked GalA and methyl esterification of the GlcA are widespread. Nevertheless, the extent of these modifications varies between plant species. Our analysis of the sidechain B glycoforms in RG-II from different dicots and nonpoalean monocots suggests that this sidechain has a minimum structure of an O-acetylated hexasaccharide (Ara-[MeFuc]-Gal-AceA-Rha-Api-). To complement these studies, we provide further evidence showing that dimer formation and stability in vitro is cation and borate dependent. Taken together, our data further refine the primary sequence and sequence variation of RG-II and provide additional insight into dimer stability and factors controlling dimer self-assembly.

BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Topsoil bulk geochemical compositions - An updated harmonized global dataset

Mineral weathering is a key biogeochemical process because of the capacity of minerals to stabilize organic matter. However, predicting soil weathering status across large spatial areas still isn’t possible due to a lack of global data and theoretical frameworks. To address this knowledge gap, multiple global datasets of bulk topsoil geochemical compositions have been harmonized using R. These datasets document topsoil bulk geochemical compositions across five continents (n = ~16,000 observations). Source data for these observations include the EuroGEOSurveys Geochemical Baseline Database (FOREGS), the US Geological Survey National Geochemical Database (NASGLP), the Geochemical Atlas of Australia (GAA), the US Geological Survey Alaska Geochemical Database (AGD84), the National Cooperative Soil Survey (NCSS), the European Geochemical Mapping of Agricultural Soil (GEMAS), Ecorespira-Amazon (ERA), the New Zealand Geochemical Baseline Survey (NZ_GBS), and the African Soil Information Service (AFSIS). Major elements observed include Aluminum (Al), Calcium (Ca), Iron (Fe), Potassium (K), Magnesium (Mg), Sodium (Na), Titanium (Ti), Manganese (Mn), Phosphorus (P), Carbon (C), and Sulfur (S). This data package includes the harmonized dataset itself, and the R scripts necessary to harmonize these datasets, in addition to metadata that describes all columns, files, and databases used in this project. Methods & Sampling Step 1 – Databases of geochemical data identified This study aimed to leverage existing measurements of topsoil geochemical data. Databases were first identified and deemed appropriate for inclusion if they were measuring soils and performed these measurements on the <2mm soil fraction. Databases such as NCSS and AGD84 needed more post processing to include in the database and this was done using the NCSS_datamerge_031626 R file and Alaska_USGSmerge_031626 R file, respectively. Step 2 – Database harmonization Once appropriate databases were identified, they were harmonized for ease of analysis using the R script Database_Harmonization_031826. This included removing columns from original datasets that would not be used in analysis (removed columns are noted in the code). Then, data cleaning procedures specific to each dataset were undertaken. This includes standardizing columns to include units and adding metadata columns regarding procedures for analyzing specific elements. Functions for standardizing measurements and units are outline in R files: calculate element_mg_kg_031626, calculate_oxide_wt_perc_031626, change_oxide_caps_031626, and conv_2_numeric_031626. This also included adding a unique identifier for each sample to identify it with its respective database (see CD_ID in data dictionary). Geographic information: Data reflect a compilation of datasets collected globally. Geographic areas covered by each of the datasets include: - EuroGEOSurveys Geochemical Baseline Database (FOREGS) - European continent - North American Soil Geochemical Landscapes (NASGLP) - continental United States and limited parts of Canada (see database key for more details) - National Geochemical Survey of Australia (GAA) - Australia - Alaska geochemical database (AGDB4) - Alaska - National Cooperative Soil Survey (NCSS) - Global measurements, but concentrated in the continental United States - Geochemical data for arable land and land under permanent grass cover in continental Europe (GEMAS) - continental Europe - Ecorespira-Amazon (ERA) - Geochemical data from the Amazon basin - Geochemical baseline data for New Zealand (NZGBS) - New Zealand - Geochemical data collected across continental Africa (AfSIS) - Measurements across Africa

EARTH SCIENCE > LAND SURFACE > SOILS↗

DOE OSTI2020

Dinuclear Gold(I) Complexes Bearing Alkyl-Bridged Bis(N-heterocyclic carbene) Ligands as Catalysts for Carboxylative Cyclization of Propargylamine: Synthesis, Structure, and Kinetic and Mechanistic Comparison to the Mononuclear Complex [Au(IPr)Cl]

Eight new dinuclear gold(I) complexes, [Au 2 (L)X 2 ] (1–8), were synthesized using a straightforward synthetic procedure under very mild conditions. The complexes have been characterized by NMR spectroscopy, elemental analysis, and single-crystal X-ray structure analysis. Their catalytic activity was investigated in the carboxylative cyclization of propargylamine (PPA). A superior performance in comparison to [Au(IPr)Cl] (9) was obtained for complexes 1 and 2 having an eight-methylene bridge connecting two NHCs with an arene bearing an isopropyl substituent for X = Cl, Br. This prompted more detailed kinetic and mechanistic studies by FTIR comparing dinuclear complex 2 of X = Cl to complex 9. Fortuitously the FTIR studies allowed monitoring of the formation of the products carbamic acid (CA) and carbamate salt (CS), as well as a key cyclized intermediate first discovered by Ikariya. These data allow additional insight into the mechanism as well as the central role which may be played by Au(I) carbamate formation as a higher energy resting state present in the catalytic cycle. In conclusion, the crystal structures of four of the new complexes and a detailed computational study relevant to the role of carbamic acid (CA) and carbamates in the catalytic cycle are also reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Progress Report on Model Development for the Transport of Aerosol through Microchannels

This report summarizes the current progress in the development of a phenomenological model of aerosol transport, deposition, and plugging through microchannels. The purpose is to introduce a generic, reliable numerical model for the prediction of aerosol transport, deposition, and plugging in leak paths while accounting for potential plugging formation, to a user community involving researchers, regulators, and industry. In that regard, a Graphical User Interface (GUI) was generated by integrating the individual MATLAB scripts that make up the model and adding additional features to aid the general understanding of the problem to a user. This report focuses on the model development and features included. Further, predictions from the GUI are compared with experimental data for validation. The strength of the GUI is the ability of a user to plug in basic parameters such as the initial pressure conditions and canister model specifications in order to obtain a first principal approximation of vital information such as the blowdown pressure differential, aerosol penetration, and deposition as a function of time. The user can obtain this without the know-how of the underlying MATLAB scripts and thus enables the model to be readily applied by regulators, industry, and shareholders to reduce the uncertainty in the off-site radiological consequences. The report also lists future tasks under this work scope. This includes ongoing efforts to include additional crack geometries (divergent and divergent-convergent slots) to the model; GUI development and improvement based on feedback from users, and integration of aerosol source term data from Sibling Pin tests into the model as we approach realistic canister stress corrosion cracking–induced aerosol release scenarios.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

US Potable Water Reuse System Costs

This submission contains a set of U.S.-specific potable reuse capital and operations and maintenance (O&M) cost data ($2020) found in published presentations and reports from engineering consulting firms, utility and water agency press releases or websites, and literature. For any unbuilt facilities, the reported costs found in technical documents are mostly engineer estimates and may be subject to change as construction proceeds. This data set contains a mix of both facility specific and total capital costs, which include conveyance infrastructure. Note that this dataset does not include detailed cost breakdowns for each of the facilities. This submission also contains the sources used to build this dataset in pdf format.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1986

Distribution of nitrogen and defects in SiO(x)N(y)/Si structures formed by the thermal nitridation of SiO2/Si

Previously reported nitrogen distributions in SiO2 films on Si which have been thermally nitrided at 1000 C have been explained by a kinetic model of the nitridation process which rests upon the effects of interfacial strain. A critical test of this kinetic model is the validity of the predictions regarding nitrogen distributions obtained at other nitridation temperatures. In this work, nitrogen distributions determined via X-ray photoelectron spectroscopy are reported for samples nitrided at 800 and 1150 C, and are shown to be consistent with the kinetic model. In addition, the intensity of a fluorine marker is found to correlate with the nitrogen distribution, and is postulated to be related to kinetically generated defects in the dielectric film, consistent with the strain-dependent energy of formation of defects proposed recently to explain electrical data.

Vasquez, R. P.↗

NASA NTRS1997

Desktop Access to Full-Text NACA and NASA Reports: Systems Developed by NASA Langley Technical Library

NASA Langley Technical Library has been involved in developing systems for full-text information delivery of NACA/NASA technical reports since 1991. This paper will describe the two prototypes it has developed and the present production system configuration. The prototype systems are a NACA CD-ROM of thirty-three classic paper NACA reports and a network-based Full-text Electronic Reports Documents System (FEDS) constructed from both paper and electronic formats of NACA and NASA reports. The production system is the DigiDoc System (DIGItal Documents) presently being developed based on the experiences gained from the two prototypes. DigiDoc configuration integrates the on-line catalog database World Wide Web interface and PDF technology to provide a powerful and flexible search and retrieval system. It describes in detail significant achievements and lessons learned in terms of data conversion, storage technologies, full-text searching and retrieval, and image databases. The conclusions from the experiences of digitization and full- text access and future plans for DigiDoc system implementation are discussed.

Ambur, Manjula Y.↗

NASA NTRS2012

NASA Thesaurus Data File

The NASA Thesaurus contains the authorized NASA subject terms used to index and retrieve materials in the NASA Aeronautics and Space Database (NA&SD) and NASA Technical Reports Server (NTRS). The scope of this controlled vocabulary includes not only aerospace engineering, but all supporting areas of engineering and physics, the natural space sciences (astronomy, astrophysics, planetary science), Earth sciences, and the biological sciences. The NASA Thesaurus Data File contains all valid terms and hierarchical relationships, USE references, and related terms in machine-readable form. The Data File is available in the following formats: RDF/SKOS, RDF/OWL, ZThes-1.0, and CSV/TXT.

Source record↗

DOE OSTI2025

Utilization of NEUP Data for HTGR Thermal-Fluid Code Validation: A New Resource Platform

Not Available

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Fission In R-process Elements (FY20 Q2 Quarterly Report)

The goal of the FIRE topical collaboration in nuclear theory is to determine the astrophysical conditions of the rapid neutron capture process (r-process), which is responsible for the formation of heavy elements. This will be achieved by including in r-process simulations the most advanced models of fission (spontaneous, neutron-induced, β-delayed) that have been developed at LLNL and LANL. The collaboration is composed of LLNL (lead) and LANL for fission work, BNL for nuclear data management, and the university of Notre Dame and North Carolina State University for r-process simulations. Under DOE/NNSA agreement, both universities receive funds from DOE Office of Science, while national laboratories receive funds directly from NA221.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Fission In R-process Elements (Q4 FY2020 Quarterly Report)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision

We report the molecular basis of Aspergillus fumigatus oryzin, allergen Asp f 13, or alkaline proteinase ALP1, containing the sequence motif His–Asp–Ser of the subtilisin family, structure, and function at atomic detail. Given the resolution of the data (1.06 Å), we use fragment molecular replacement with ideal polyalanine α-helices to determine the first crystal structure of oryzin. We probe the catalytic serine through formation of an irreversible bond to a small molecule compound, specifically labeling it, describing the amino acid residues performing the catalytic function. Defined by a self-processed pro-peptide, the active site architecture shapes up pocket-like subsites that bind to and unveil the S1′–S4′ substrate binding preferences. We use molecular modeling to dock a model of the pro-peptide in the S1–S4 region and to dock collagen along the active site cleft. Opposite to the face harboring the catalytic serine, the enzyme binds to a calcium ion in a binding site created by backbone flipping. We use thermal unfolding to show that this metal ion provides structural stability. With no known host inhibitor identified thus far, this structure may hasten the progress of developing new therapeutic agents for diseases caused by pathogenic fungi.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Constraining Bedrock Groundwater Residence Times in a Mountain System with Environmental Tracer Observations and Bayesian Uncertainty Quantification: Modeling and Data Package

Groundwater residence times provide fundamental descriptions of hydrologic dynamics and mixing processes in mountainous watersheds. Yet, few observational datasets that can constrain groundwater residence times over broad timescales are available in high elevation mountain systems. Here we present field observations from May 2021 of dissolved noble gases (He, Ne, Ar, Kr, and Xe), Chloroflourcarbons (CFCs), Sulfurhexaflouride (SF6), and tritium (3H) sampled from the Pumphouse Lower Montane study site (wells PLM1, PLM6, and PLM7) within the East River Watershed, Colorado. The presented noble gas (PLM_noblegas_2021.csv) and environmental tracer (PLM_tracers_2021.csv) observation datasets, along with the associated modeling scripts, aide in quantifying groundwater residence times and recharge conditions in a high elevation mountain system. Furthermore, the modeling scripts quantify groundwater residence time and noble gas recharge condition uncertainties using a novel Markov-chain Monte Carlo approach. All data modeling scripts are written in the Python code.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Mineralogy of floodplain sediments from Meanders C, O, and Z in the East River Watershed, CO, USA

This dataset includes bulk X-ray diffraction data from floodplain sediments collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of biogeochemical cycling and other river corridor processes on riverine export of solutes. Sediment cores were collected from Meander C, Meander O, and Meander Z in July 2016 to September 2017 to depths of approximately 40-95 cm. Sample metadata including locations, depths, and sample dates are included in a csv file ("sample_list_and_locations.csv"). The file "diffraction_data.csv" contains raw diffraction data, and mineral quantification is in the file "mineral_abundance.csv". This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Java RMI Software Technology for the Payload Planning System of the International Space Station

The Payload Planning System is for experiment planning on the International Space Station. The planning process has a number of different aspects which need to be stored in a database which is then used to generate reports on the planning process in a variety of formats. This process is currently structured as a 3-tier client/server software architecture comprised of a Java applet at the front end, a Java server in the middle, and an Oracle database in the third tier. This system presently uses CGI, the Common Gateway Interface, to communicate between the user-interface and server tiers and Active Data Objects (ADO) to communicate between the server and database tiers. This project investigated other methods and tools for performing the communications between the three tiers of the current system so that both the system performance and software development time could be improved. We specifically found that for the hardware and software platforms that PPS is required to run on, the best solution is to use Java Remote Method Invocation (RMI) for communication between the client and server and SQLJ (Structured Query Language for Java) for server interaction with the database. Prototype implementations showed that RMI combined with SQLJ significantly improved performance and also greatly facilitated construction of the communication software.

Bryant, Barrett R.↗

NASA NTRS2002

Surface Crystallization of Supercooled Water in Clouds

The process by which liquid cloud droplets homogeneously crystallize into ice is still not well-understood. The ice nucleation process based on the standard and classical theory of homogeneous freezing, initiates within the interior volume of a cloud droplet. Current experimental data on homogeneous freezing rates of ice in droplets of supercooled water, both in air and emulsion oil samples, show considerable scatter. For example, at -33 C, the reported volume-based freezing rates of ice in supercooled water vary by as much as 5 orders of magnitude, which is well outside the range of measurement uncertainties. Here, we show that the process of ice nucleus formation at the air (or oil)-liquid water interface may help to explain why experimental results on ice nucleation rates yield different results in different ambient phases. Our results also suggest that surface crystallization of ice in cloud droplets can explain why low amounts of supercooled water have been observed in the atmosphere near -40 C.

Tabazadeh, Azadeh↗