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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

XtalCAMP: a comprehensive program for the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data

XtalCAMP is a software package based on the MATLAB platform, which is suitable for, but not limited to, the analysis and visualization of scanning Laue X-ray micro-/nanodiffraction data. The main objective of the software is to provide complementary functionalities to the Laue indexing software packages used at several synchrotron beamlines. Here, the graphical user interfaces allow the easy analysis of characteristic microstructure features, including real-time intensity mapping for a quick examination of phase, grain and defect distribution, 2D color-coded mapping of microstructural properties from the output of other Laue indexing software, crystal orientation visualization, grain boundary characterization based on orientation/misorientation calculation, principal strain/stress analysis, and strain ellipsoid representation, as well as a series of additional toolkits. As an example, XtalCAMP is applied to the microstructural investigation of a solution-heat-treated Ni-based superalloy manufactured using a laser 3D-printing technique, and a deformed natural quartzite from Val Bregaglia in the Central Alps.

36 MATERIALS SCIENCE↗
DOE OSTI2021

rmc-discord : reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba 3 Co 2 O 6 (CO 3 ) 0.7 , refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange

This study introduces a novel labeling pipeline to accelerate the labeling process of scientific data sets by using artificial intelligence (AI)-guided tagging techniques. This pipeline includes a set of interconnected web-based graphical user interfaces (GUIs), where Data Clinic and MLCoach enable the preparation of machine learning (ML) models for data reduction and classification, respectively, while Label Maker is used for label assignment. Throughout this pipeline, data can be accessed through a direct connection to a file system or through Tiled for access through Hypertext Transfer Protocol (HTTP). Our experimental results present three use cases where this labeling pipeline has been instrumental for the study of large X-ray scattering data sets in the area of pattern recognition, the remote analysis of resonant soft X-ray scattering data and the fine-tuning process of foundation models. These use cases highlight the labeling capabilities of this pipeline, including the ability to label large data sets in a short period of time, to perform remote data analysis while minimizing data movement and to enhance the fine-tuning process of complex ML models with human involvement.

Chavez, Tanny (ORCID:0000000193172896)↗
DOE OSTI2018

SciPhon : a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy

We present the synchrotron radiation technique of nuclear resonant inelastic X-ray scattering (NRIXS), also known as nuclear resonance vibrational spectroscopy or nuclear inelastic scattering, provides a wealth of information on the vibrational properties of solids. It has found applications in studies of lattice dynamics and elasticity, superconductivity, heme biochemistry, seismology, isotope geochemistry and many other fields. It involves probing the vibrational modes of solids by using the nuclear resonance of Mössbauer isotopes such as 57 Fe, 83 Kr, 119 Sn, 151 Eu and 161 Dy. After data reduction, it provides the partial phonon density of states of the Mössbauer isotope that is investigated, as well as many other derived quantities such as the mean force constant of the chemical bonds and the Debye velocity. The data reduction is, however, not straightforward and involves removal of the elastic peak, normalization and Fourier–Log transformation. Furthermore, some of the quantities derived are highly sensitive to details in the baseline correction. A software package and several novel procedures to streamline and hopefully improve the reduction of the NRIXS data generated at sector 3ID of the Advanced Photon Source have been developed. The graphical user interface software is named SciPhon and runs as a Mathematica package. It is easily portable to other platforms and can be easily adapted for reducing data generated at other beamlines. Several tests and comparisons are presented that demonstrate the usefulness of this software, whose results have already been used in several publications. Here, the SciPhon software is used to reduce Kr, Sn, Eu and Dy NRIXS data, and potential implications for interpreting natural isotopic variations in those systems are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Solution scattering at the Life Science X-ray Scattering (LiX) beamline

This work reports the instrumentation and software implementation at the Life Science X-ray Scattering (LiX) beamline at NSLS-II in support of biomolecular solution scattering. For automated static measurements, samples are stored in PCR tubes and grouped in 18-position sample holders. Unattended operations are enabled using a six-axis robot that exchanges sample holders between a storage box and a sample handler, transporting samples from the PCR tubes to the X-ray beam for scattering measurements. The storage box has a capacity of 20 sample holders. At full capacity, the measurements on all samples last for ∼9 h. For in-line size-exclusion chromatography, the beamline-control software coordinates with a commercial high-performance liquid chromatography (HPLC) system to measure multiple samples in batch mode. The beamline can switch between static and HPLC measurements instantaneously. In all measurements, the scattering data span a wide q -range of typically 0.006–3.2 Å −1 . Functionalities in the Python package py4xs have been developed to support automated data processing, including azimuthal averaging, merging data from multiple detectors, buffer scattering subtraction, data storage in HDF5 format and exporting the final data in a three-column text format that is acceptable by most data analysis tools. These functionalities have been integrated into graphical user interfaces that run in Jupyter notebooks, with hooks for external data analysis software.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

pyXPCSviewer : an open-source interactive tool for X-ray photon correlation spectroscopy visualization and analysis

pyXPCSviewer , a Python-based graphical user interface that is deployed at beamline 8-ID-I of the Advanced Photon Source for interactive visualization of XPCS results, is introduced. pyXPCSviewer parses rich X-ray photon correlation spectroscopy (XPCS) results into independent PyQt widgets that are both interactive and easy to maintain. pyXPCSviewer is open-source and is open to customization by the XPCS community for ingestion of diversified data structures and inclusion of novel XPCS techniques, both of which are growing demands particularly with the dawn of near-diffraction-limited synchrotron sources and their dedicated XPCS beamlines.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Fixed-target serial crystallography at the Structural Biology Center

Serial synchrotron crystallography enables the study of protein structures under physiological temperature and reduced radiation damage by collection of data from thousands of crystals. The Structural Biology Center at Sector 19 of the Advanced Photon Source has implemented a fixed-target approach with a new 3D-printed mesh-holder optimized for sample handling. The holder immobilizes a crystal suspension or droplet emulsion on a nylon mesh, trapping and sealing a near-monolayer of crystals in its mother liquor between two thin Mylar films. Data can be rapidly collected in scan mode and analyzed in near real-time using piezoelectric linear stages assembled in an XYZ arrangement, controlled with a graphical user interface and analyzed using a high-performance computing pipeline. Here, the system was applied to two β-lactamases: a class D serine β-lactamase from Chitinophaga pinensis DSM 2588 and L1 metallo-β-lactamase from Stenotrophomonas maltophilia K279a.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

In situ chamber for studying battery failure using high-speed synchrotron radiography

The investigation of lithium-ion battery failures is a major challenge for personnel and equipment due to the associated hazards (thermal reaction, toxic gases and explosions). To perform such experiments safely, a battery abuse-test chamber has been developed and installed at the microtomography beamline ID19 of the European Synchrotron Radiation Facility (ESRF). The chamber provides the capability to robustly perform in situ abuse tests through the heat-resistant and gas-tight design for flexible battery geometries and configurations, including single-cell and multi-cell assemblies. High-speed X-ray imaging can be complemented by supplementary equipment, including additional probes (voltage, pressure and temperature) and thermal imaging. Together with the test chamber, a synchronization graphical user interface was developed, which allows an initial interpretation by time-synchronous visualization of the acquired data. Enabled by this setup, new meaningful insights can be gained into the internal processes of a thermal runaway of current and future energy-storage devices such as lithium-ion cells.

25 ENERGY STORAGE↗
DOE OSTI2019

Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix

Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological processes and to develop new therapeutics against diseases. The overall structure-solution workflow is similar for these techniques, but nuances exist because the properties of the reduced experimental data are different. Software tools for structure determination should therefore be tailored for each method. Phenix is a comprehensive software package for macromolecular structure determination that handles data from any of these techniques. Tasks performed with Phenix include data-quality assessment, map improvement, model building, the validation/rebuilding/refinement cycle and deposition. Each tool caters to the type of experimental data. The design of Phenix emphasizes the automation of procedures, where possible, to minimize repetitive and time-consuming manual tasks, while default parameters are chosen to encourage best practice. A graphical user interface provides access to many command-line features of Phenix and streamlines the transition between programs, project tracking and re-running of previous tasks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Thoreau: A fully-buried wireless underground sensor network in an urban environment

This paper describes the design and deployment of a functional Wireless Underground Sensor Network (WUSN) on a university campus. This is an unique system that is operational over a large area and over a long period of time, providing real time monitoring of the environment with the data being curated and displayed on an open website. The system details, including the architecture, node design, user interface, and deployment are provided. Initial measurement results are analyzed to show the functionality and performance of the system.

internet of things↗
DOE OSTI2015

A Collaborative Extensible User Environment for Simulation and Knowledge Management

In scientific simulation, scientists use measured data to create numerical models, execute simulations and analyze results from advanced simulators executing on high performance computing platforms. This process usually requires a team of scientists collaborating on data collection, model creation and analysis, and on authorship of publications and data. This paper shows that scientific teams can benefit from a user environment called Akuna that permits subsurface scientists in disparate locations to collaborate on numerical modeling and analysis projects. The Akuna user environment is built on the Velo framework that provides both a rich client environment for conducting and analyzing simulations and a Web environment for data sharing and annotation. Akuna is an extensible toolset that integrates with Velo, and is designed to support any type of simulator. This is achieved through data-driven user interface generation, use of a customizable knowledge management platform, and an extensible framework for simulation execution, monitoring and analysis. This paper describes how the customized Velo content management system and the Akuna toolset are used to integrate and enhance an effective collaborative research and application environment. The extensible architecture of Akuna is also described and demonstrates its usage for creation and execution of a 3D subsurface simulation.

collaborative science tools↗
DOE OSTI2024

Hy-DAT: A Tool to Address Hydropower Modeling Gaps Using Interdependency, Efficiency Curves, and Unit Dispatch Models

As the power system continues to be flooded with intermittent resources, it becomes more important to accurately assess the role of hydro and its impact on the power grid. While hydropower generation has been studied for decades, dependency of power generation on water availability and constraints in hydro operation are not well represented in power system models used in the planning and operation of large-scale interconnection studies. There are still multiple modeling gaps that need to be addressed; if not, they can lead to inaccurate operation and planning reliability studies, and consequently to unintentional load shedding or even blackouts. As a result, it is very important thathydropower is represented correctly in both steady-state and dynamic power system studies. In this paper, we discuss the development and use of the Hydrological Dispatch and Analysis Tool (Hy-DAT) as an interactive graphical user interface (GUI), that uses a novel methodology to address the hydropower modeling gaps like water availability and inter-dependency using a database, and algorithms, to generate accurate representative models for power system simulation.

Wang, Dewei↗
DOE OSTI2024

Disruption of Commercial Solar Inverter System by TLS Proxy Man-in-the-Middle Attack

Transport Layer Security (TLS) is a cryptographic protocol that encrypts communication data, providing end-to-end communication encryption and authentication. Currently, TLS is widely adopted for securing communication between servers and end devices, including solar inverter systems. Therefore, users/operators can securely access the solar inverters through a web user interface (WebUI) application programmable interface (API) on a PC or server over TLS-enabled Wi-Fi or Ethernet. However, the security of the TLS-based network becomes compromised if it is breached by a TLS proxy man-in-the-middle (MITM) exploit. This report explores potential vulnerabilities in a commercial solar inverter system that leverages a TLS proxy MITM and discusses the impacts through assume-breached penetration testing. Furthermore, the paper explores recommended mitigation methods against the TLS proxy MITM exploit in solar inverters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Conceptual Architecture of Building Energy Management Open Source Software (BEMOSS)

The objective of this paper is to present a conceptual architecture of a Building Energy Management Open Source Software (BEMOSS) platform. The proposed BEMOSS platform is expected to improve sensing and control of equipment in small- and medium-sized buildings, reduce energy consumption and help implement demand response (DR). It aims to offer: scalability, robustness, plug and play, open protocol, interoperability, cost-effectiveness, as well as local and remote monitoring. In this paper, four essential layers of BEMOSS software architecture -- namely User Interface, Application and Data Management, Operating System and Framework, and Connectivity layers -- are presented. A laboratory test bed to demonstrate the functionality of BEMOSS located at the Advanced Research Institute of Virginia Tech is also briefly described.

agents↗
DOE OSTI2013

Fuzzy Linguistic Knowledge Based Behavior Extraction for Building Energy Management Systems

Significant portion of world energy production is consumed by building Heating, Ventilation and Air Conditioning (HVAC) units. Thus along with occupant comfort, energy efficiency is also an important factor in HVAC control. Modern buildings use advanced Multiple Input Multiple Output (MIMO) control schemes to realize these goals. However, since the performance of HVAC units is dependent on many criteria including uncertainties in weather, number of occupants, and thermal state, the performance of current state of the art systems are sub-optimal. Furthermore, because of the large number of sensors in buildings, and the high frequency of data collection, large amount of information is available. Therefore, important behavior of buildings that compromise energy efficiency or occupant comfort is difficult to identify. This paper presents an easy to use and understandable framework for identifying such behavior. The presented framework uses human understandable knowledge-base to extract important behavior of buildings and present it to users via a graphical user interface. The presented framework was tested on a building in the Pacific Northwest and was shown to be able to identify important behavior that relates to energy efficiency and occupant comfort.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗