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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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35 records · Page 2

NEXAFS Spectroscopy of P3HT and PBTTT at the Sulfur K-Edge

The sulfur K-edge near-edge X-ray absorption fine-structure (NEXAFS) spectra of the common conjugated polymers P3HT and PBTTT are studied from both experimental and theoretical perspectives. Experimental angle-resolved spectra are measured to characterize both the dominant peaks and the dichroism of the polymers. First-principles calculations using the density functional theory-based many-body X-ray absorption spectroscopy (MBXAS) method are performed for the two polymers as well as for the thiophene and thienothiophene units that make up the conjugated backbones of these polymers. Through this combined approach, we are able to confidently assign the observed peaks to specific molecular orbitals and identify the orientation of their transition dipole moments (TDMs) with respect to the coordinate frame of the polymer backbone. Here, in particular, we are able to establish the character and orthogonal nature of the three main low-energy peaks at: (i) 2473.5 eV, 1s → (S–C)­π* with TDM along the π-stacking direction; (ii) 2474.1 eV, 1s → (S–C)­σ* with TDM along the backbone; and (iii) 2475.4 eV, 1s → (S–C)­σ* with TDM perpendicular to the first two. By performing both gas-phase and solid-state simulations, and with reference to the NEXAFS spectra of thiophene and thienothiophene building blocks, the influences of polymerization and molecular packing are also explored.

Chantler, Paul Alexander [Monash University, Clayt↗

An Improved Top-Down Mass Spectrometry Characterization of Chlamydomonas reinhardtii Histones and Their Post-translational Modifications

We present an updated analysis of the linker and core histone proteins and their proteoforms in the green microalga Chlamydomonas reinhardtii by top-down mass spectrometry (TDMS). The combination of high-resolution liquid chromatographic separation, robust fragmentation high, mass spectral resolution, the application of a custom search algorithm, and extensive manual analysis enabled the characterization of 86 proteoforms across all four core histones H2A, H2B, H3 and H4, and the linker histone H1. All canonical H2A paralogs, which vary in their C-termini, were identified, along with an unreported non-canonical variant that had both high levels of acetylation and C-terminal truncations. Similarly, a majority of the canonical H2B paralogs were identified, along with a smaller non-canonical variant, H2B.v, that was highly acetylated. Histone H4 exhibited a novel acetylation profile that differs significantly from that found in other organisms. A majority of H3 was monomethylated at K4, while a small fraction of H3 was trimethylated at K4 and also highly acetylated.

59 BASIC BIOLOGICAL SCIENCES↗

Investigation of in-plane- and z-polarized intersubband transitions in pyramid-shaped InAs/GaAs quantum dots coupled to wetting layer: Size and shape matter

In this work, the effects of the shape and size on the intersubband electronic and optical properties of three-dimensional self-assembled pyramid-shaped InAs/GaAs quantum dots (QDs) were investigated in detail. More precisely, in-plane- and z-polarized transitions dipole moment (TDM), oscillator strength (OS), and absorption coefficients of P-to-S, WL-to-P, and WL-to-S transitions were studied as a function of the QD height. The P-to-S TDM showed to be strong and purely in-plane-polarized transition dominating two others. However, the TDMs and OSs of WL-to-P and WL-to-S transitions which are in-plane- and z-polarized transitions, respectively, showed a competition behavior for short and tall QDs. The former dominates for short QDs, and the latter for tall QDs. The physical reasons behind these interesting phenomena were also explained using the probability of finding the carriers in the pyramid region attached to the WL. The theoretical results are in good agreement with experimental data reported for short QDs [Appl. Phys. Lett. 82, 630 (2003)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On the Choice of a Distributed Basis Set in Calculations of Transition-Dipole Moments in the One-Determinant Approximation

The so-called “asymptotic projection technique” developed in previous papers of the authors is applied to the calculation of electronic transition-dipole moments (TDMs) in the one-determinant approximation between states of the same spin and spatial symmetry. The basic equations of the method and specific features of their application to a TDM calculation are briefly discussed. The attention focusses on the choice of a finite one-particle basis set. For this purpose, two possible algorithms for constructing distributed basis sets are proposed. In the first of them, the construction is based on minimization of the Hartree–Fock energy (E{sub HF}) with respect to nonlinear basis set parameters. In the second case, the parameters are determined by minimizing the functional E = E{sub HF} + E{sub MP2}, which includes the electron correlation through the second order of Møller–Plesset perturbation theory (Е{sub МР2}). On the whole, the results of calculations in both basis sets are in agreement with high-accuracy calculations performed by configuration interaction methods. The basis set adapted for E = E{sub HF} + E{sub MP2} significantly improves the accuracy as compared to the basis set of the first type.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john↗

NWEI AZURA Data for February 2018 Measured by MOIS (NREL)

Performance data (motion, power, mooring loads, position, heading, MOIS status) for the AZURA WEC operating at the WETS test site in Hawaii. These data are for the month of February 2018. Note that the WEC was deployed in mid February, so data begins at the beginning of the month. Channel descriptions are in the various data files Note: all files are in labview national instrument TDMS format. An excel plug in is available at the National Instruments website.

16 TIDAL AND WAVE POWER↗

NWEI AZURA Data for March 2018 Measured by MOIS (NREL)

Performance data (motion, power, mooring loads, position, heading, MOIS status) for the AZURA WEC operating at the WETS test site in Hawaii. These data are for the month of March 2018. Channel descriptions are in the various data files Note: all files are in labview national instrument TDMS format. An excel plug in is available at the National Instruments website.

16 TIDAL AND WAVE POWER↗

NWEI AZURA Data for April 2018 Measured by MOIS (NREL)

Performance data (motion, power, mooring loads, position, heading, MOIS status) for the AZURA WEC operating at the WETS test site in Hawaii. These data are for the month of April 2018. Channel descriptions are in the various data files Note: all files are in labview national instrument TDMS format. An excel plug in is available at the National Instruments website.

16 TIDAL AND WAVE POWER↗

HERO WEC V1 Upgrade - 2023 Laboratory Testing (processed data)

The following submission includes processed laboratory data from NREL's Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC), in the form of MATLAB workspaces. This dataset was created using NREL's Large Amplitude Motion Platform (LAMP) and collected between August and September 2023. Included with this submission is a test log of all the processed data "HERO WEC LAMP test run log.xlsx" so that the user can easily find the data of interest. Additionally, more detailed descriptions of the type of data and how it was processed, or calculated, can be found in the document titled "Lamp Data Description.docx". The MATLAB workspaces can be visualized using the file "LAMP_Data_Viewer_Ver2.m/mlx". The user simply needs to upload the workspace of interest and run the file "LAMP_Data_Viewer_Ver2.m/mlx". Both the .m and .mlx file format has been provided depending on the user's preference. The MATLAB workspaces have been separated into zip files corresponding to either Drivetrain, Hydraulic, or Electric configuration runs representing the respective test cases that were run. The drivetrain runs were used to characterize the drivetrain only (no pump or generator). The Hydraulic runs represent the configuration when the seawater pump is installed, and the Electric runs represents the configuration when the generator is installed. The following sub-categories of data are included for each type: - DW - Deep water sine wave profile (not run in drivetrain configuration) - Heave - Heave only sine wave profile - Heave_NoRO (hydraulic configuration only) - Heave_ACC (hydraulic configuration only) - IR - Surge and heave irregular wave profile (not run in drivetrain configuration) - RW - Heave only profile created from real world encoder data (not run in drivetrain configuration) For those interested in the raw, unprocessed, data the authors have created a separate submission, linked below. This submission includes the raw TDMS files and associated files necessary to translate the data into either python or MATLAB formats. This data set has been developed by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. Funding provided U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Water Power Technologies Office.

16 TIDAL AND WAVE POWER↗

Gearbox Reliability Collaborative Phase 3 Gearbox 2 Test

The National Renewable Energy Laboratory (NREL) Gearbox Reliability Collaborative (GRC) was established by the U.S. Department of Energy in 2006; its key goal is to understand the root causes of premature gearbox failures and improve their reliability. The GRC uses a combined gearbox testing, modeling, and analysis approach disseminating data and results to the industry and facilitating improvement of gearbox reliability. This test data describes the tests of GRC gearbox 2 in the National Wind Technology Center dynamometer and documents any modifications to the original test plan. It serves as a guide to interpret the publicly released data sets with brief analyses to illustrate the data. TDMS viewer and Solidworks software required to view data files.

17 WIND ENERGY↗

Gearbox Reliability Collaborative Phase 3 Gearbox 3 Test

The GRC uses a combined gearbox testing, modeling, and analysis approach disseminating data and results to the industry and facilitating improvement of gearbox reliability. This test data describes the tests of GRC gearbox 3 in the National Wind Technology Center dynamometer and documents any modifications to the original test plan. It serves as a guide to interpret the publicly released data sets with brief analyses to illustrate the data. TDMS viewer and Solidworks software required to view data files. The National Renewable Energy Laboratory (NREL) Gearbox Reliability Collaborative (GRC) was established by the U.S. Department of Energy in 2006; its key goal is to understand the root causes of premature gearbox failures and improve their reliability.

17 WIND ENERGY↗

Definition of technology development missions for early space station, orbit transfer vehicle servicing. Volume 1: Executive summary

Orbital Transfer Vehicle (OTV) servicing study scope, propellant transfer, storage and reliquefaction technology development missions (TDM), docking and berthing TDM, maintenance TDM, OTV/payload integration TDM, combined TDMS design, summary space station accomodations, programmatic analysis, and TDM equipment operational usage are discussed.

Source record↗

Satellite Servicing Technology Development Missions

A new capability regarding the U.S. space efforts will be related to the servicing of satellites in orbit utilizing first-generation space station as the collection point or base for Shuttle-delivered payloads. Orbital maneuvering vehicles could move payloads or spacecraft assembled at the Shuttle/space station terminus to other earth orbit locations. It is assumed that such a capability will be initially available in the early 1990's. The benefits provided by satellite servicing in orbit are discussed, taking into account extended satellite lifetimes, lower acquisition cost, improved satellite performance, the possibility to change a satellite's mission, optimized science, and higher satellite reliability. The requirements for Satellite Servicing Technology Development Missions (TDMs) are considered. It is found that existing technology is insufficient, in various areas, to perform the servicing operations. A list is provided of critical technologies which must be developed.

Middleton, R.↗

Centaur operations at the space station: Cost and transportation analysis

A study was conducted to expand on the results of an initial study entitled Centaur Operations at the Space Station. The previous study developed technology demonstration missions (TDMs) that utilized the Centaur G-prime upper stage to advance OTV technologies required for accomodations and operations at the Space Station. An initial evaluation was performed of the cost to NASA for TDM implementation. Due to the potential for commercial communication satellite operation utilizing the TDM hardware, an evaluation of the Centaur's transportation potential was also performed.

Source record↗

ATLAS Flight Science Receiver Algorithms

This is the basis document for the ATLAS Receiver Algorithms. ATLAS is the single instrument on the ICESat-2 mission. The Receiver (Rx) Algorithms select the signal location in real-time and instruct the hardware to telemeter a vertical band of received time-tags about this signal location. The algorithms are implemented in the Flight Software (FSW) and in the hardware of the Photon Counting Electronics (PCE) cards. The sole purpose of the algorithms is to reduce the telemetry data volume to fit within the downlink constraint while maximizing the probability of downlinking surface signal. All versions of the Receiver Algorithms from version 2.8 onward incorporate our best knowledge of the ATLAS hardware at this time. It presents algorithms that, based on current Simulator testing, satisfy all of the requirements for the Rx Algorithms. Testing during ATLAS Instrument Integration and Testing with the hardware and software implementation of the Rx Algorithms revealed characteristics and responses that required changes to the Rx Algorithms and this document, which are captured in the change record below.All relevant documentation for the Receiver Algorithms can be found on the ICESat-2 Technical Data Management System (TDMS) under the ATLAS Algorithms subsystem.The launch version of the FSW (version 3.1.0) is based upon version 3.7c of this document.

Mcgarry, Jan L.↗

Closing the Gap between FAIR Data Repositories and Hierarchical Data Formats

Many in the scientific community, particularly in publicly funded research, are pushing to adhere to more accessible data standards to maximize the findability, accessibility, interoperability, and reusability (FAIR) of scientific data, especially with the growing prevalence of machine learning augmented research. Online FAIR data repositories, such as the Open Science Framework (OSF), help facilitate the adoption of these standards by providing frameworks for storage, access, search, APIs, and other features that create organized hubs of scientific data. However, the wider acceptance of such repositories is hindered by the lack of support of hierarchical data formats, such as Technical Data Management Streaming (TDMS) and Hierarchical Data Format 5 (HDF5), that many researchers rely on to organize their datasets. Various tools and strategies should be used to allow hierarchical data formats, FAIR data repositories, and scientific organizations to work more seamlessly together. A pilot project at Los Alamos National Laboratory (LANL) addresses the disconnect between them by integrating the OSF FAIR data repository with hierarchical data renderers, extending support for additional file types in their framework. The multifaceted interactive renderer displays a tree of metadata alongside a table and plot of the data channels in the file. This allows users to quickly and efficiently load large and complex data files directly in the OSF webapp. Users who are browsing files can quickly and intuitively see the files in the way they or their colleagues structured the hierarchical form and immediately grasp their contents. This solution helps bridge the gap between hierarchical data storage techniques and FAIR data repositories, making both of them more viable options for scientific institutions like LANL which have been put off by the lack of integration between them.

97 MATHEMATICS AND COMPUTING↗