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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 433 records · Page 24

Calculating the grain boundary inclination of voxelated grain structures using a smoothing algorithm

We have developed a flexible method for calculating the grain boundary (GB) inclinations of voxelated grain structure data using smoothing algorithms. We compared the performance of four algorithms: the linear interpolation, Allen–Cahn, level-set, and vertex algorithms. We assessed their accuracy using 2D and 3D cases with known inclinations. The vertex algorithm provided the best balance between accuracy and efficiency for 2D structures while the linear interpolation algorithm provided the best balance for 3D structures. We compared the GB inclinations calculated using our smoothing method on a 3D high energy X-ray diffraction microscopy (HEDM) dataset to those determined by meshing the GBs. The two approaches determined similar GB plane distributions, though they varied significantly at triple junctions. In conclusion, the smoothing method was demonstrated for two sources of 3D voxelated grain structures: HEDM data and results from Monte Carlo Potts grain growth simulations.

36 MATERIALS SCIENCE↗

Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data

Web-based geospatial client applications such as Google Earth and NASA World Wind must listen to data requests, access appropriate stored data, and compile a data response to the requesting client application. This process occurs repeatedly to support multiple client requests and application instances. Newer Web-based geospatial clients also provide user-interactive functionality that is dependent on fast and efficient server responses. With massively large datasets, server-client interaction can become severely impeded because the server must determine the best way to assemble data to meet the client applications request. In client applications such as Google Earth, the user interactively wanders through the data using visually guided panning and zooming actions. With these actions, the client application is continually issuing data requests to the server without knowledge of the server s data structure or extraction/assembly paradigm. A method for efficiently controlling the networked access of a Web-based geospatial browser to server-based datasets in particular, massively sized datasets has been developed. The method specifically uses the Keyhole Markup Language (KML), an Open Geospatial Consortium (OGS) standard used by Google Earth and other KML-compliant geospatial client applications. The innovation is based on establishing a dynamic cascading KML strategy that is initiated by a KML launch file provided by a data server host to a Google Earth or similar KMLcompliant geospatial client application user. Upon execution, the launch KML code issues a request for image data covering an initial geographic region. The server responds with the requested data along with subsequent dynamically generated KML code that directs the client application to make follow-on requests for higher level of detail (LOD) imagery to replace the initial imagery as the user navigates into the dataset. The approach provides an efficient data traversal path and mechanism that can be flexibly established for any dataset regardless of size or other characteristics. The method yields significant improvements in userinteractive geospatial client and data server interaction and associated network bandwidth requirements. The innovation uses a C- or PHP-code-like grammar that provides a high degree of processing flexibility. A set of language lexer and parser elements is provided that offers a complete language grammar for writing and executing language directives. A script is wrapped and passed to the geospatial data server by a client application as a component of a standard KML-compliant statement. The approach provides an efficient means for a geospatial client application to request server preprocessing of data prior to client delivery. Data is structured in a quadtree format. As the user zooms into the dataset, geographic regions are subdivided into four child regions. Conversely, as the user zooms out, four child regions collapse into a single, lower-LOD region. The approach provides an efficient data traversal path and mechanism that can be flexibly established for any dataset regardless of size or other characteristics.

Baxes, Gregory↗

Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations

Vitrification is a widely accepted method to immobilize nuclear waste. Detailed structural information is critical to understand the physical and chemical behaviors, including the long-term chemical durability of these glasses that are to be stored in geological storage sites. High-energy X-ray diffraction studies are used to obtain accurate structural information of the International Simple Glass (ISG), a six-component borosilicate model nuclear waste glass with a composition (mol%) of 60.2SiO 2 -16.0B 2 O 3 -12.6Na 2 O-3.8Al 2 O 3 -5.7CaO-1.7ZrO 2 . Classical molecular dynamics (MD) simulations with recently developed effective potentials are utilized to generate structural models of the ISG glasses to provide interpretation of the high-energy X-ray structural data and additional short and medium range structural details. The atomic structure model generated from MD simulations shows an excellent agreement with high-energy X-ray diffraction, measured for the first time for ISG, with an R x value of 5.5%. Systematic investigations of the medium-range structural features of ISG are performed, built upon recent study of the short-range structure. In particular, the glass former cation oxygen polyhedral analysis show that [SiO 4 ]-[SiO 4 ] and [BO 4 ]-[SiO 4 ] connections are the most abundant while [ZrO 6 ] octohedra having higher probability to connect to another [SiO 4 ], [BO 4 ] and [BO 3 ]. Moreover, we have studied the ISG surface structure using MD simulations. Noticeable differences in terms of both chemical compositions and structural features between the bulk and surface are observed. There exist increased small-sized rings, under coordinated Si species, high 3-coordinated boron content (86.5%) on the surface. Very importantly, sodium ions are found to be enriched on the glass surface, consistent with recent experimental results. Furthermore, both bulk and surface structural information are discussed in terms of the dissolution and corrosion mechanisms of ISG and related nuclear waste glasses.

36 MATERIALS SCIENCE↗

Structure analysis of the telomere resolvase from the Lyme disease spirochete Borrelia garinii reveals functional divergence of its C-terminal domain

Borrelia spirochetes are the causative agents of Lyme disease and relapsing fever, two of the most common tick-borne illnesses. A characteristic feature of these spirochetes is their highly segmented genomes which consists of a linear chromosome and a mixture of up to approximately 24 linear and circular extrachromosomal plasmids. The complexity of this genomic arrangement requires multiple strategies for efficient replication and partitioning during cell division, including the generation of hairpin ends found on linear replicons mediated by the essential enzyme ResT, a telomere resolvase. Using an integrative structural biology approach employing advanced modelling, circular dichroism, X-ray crystallography and small-angle X-ray scattering, we have generated high resolution structural data on ResT from B. garinii. Our data provides the first high-resolution structures of ResT from Borrelia spirochetes and revealed active site positioning in the catalytic domain. We also demonstrate that the C-terminal domain of ResT is required for both transesterification steps of telomere resolution, and is a requirement for DNA binding, distinguishing ResT from other telomere resolvases from phage and bacteria. These results advance our understanding of the molecular function of this essential enzyme involved in genome maintenance in Borrelia pathogens.

59 BASIC BIOLOGICAL SCIENCES↗

PoPsCpp

A new format for storing particle information (i.e., mass, spin, parity) has been developed. The format is a subset of the Generalized Nuclear Data Structure (GNDS) developed for storing nuclear reaction data. A C++ library dubbed "Property of Particles" (PoPs) has been developed to read particle data in the GNDS format. The PoPs library provides functions for reading in a GNDS particle database as well as for accessing a particle and its properties.

Beck, Bret↗

Myna

The additive manufacturing (AM) community has been developing digital factory tools over the past decade to better leverage the multi-modal process data coming out of the advanced manufacturing process. As a result, numerous databases of additive manufacturing process data exist in the literature and in the archival storage of disparate research groups. While some efforts have been made to create a standard ontology for storing and sharing AM data, in practice a variety of data structures are used to store AM build data, even within a single institution. This causes many problems for maintainability and extensibility when attempting to integrate computational modeling tools with experimental data to either validate models or to provide further insight into results and trends. Myna is a Python-based framework that aims to decrease the effort needed to connect individual computational models to the variety of AM process data that exist in different research groups and institutions. This type of software is sometimes referred to as "middleware" or “glueware,” in that it connects disparate databases and applications into a single computational ecosystem. Instead of maintaining unique interfaces between each application and each database, developers can create a single interface from each application to Myna and thereby gain access to the implemented database connections. Similarly, developing a database connection in Myna provides access to the developed simulation applications. This framework greatly simplifies the maintainability of model applications that rely on experimental data. Using external simulation tools, users will also be able to run pre-configured workflows using the built-in workflow manager. Several examples of input files are provided with Myna for different workflows, including melt pool geometry predictions and detailed melt pool and solidification microstructure predictions.

Knapp, GerryL. [Oak Ridge National Laboratory (ORN↗

The application of remote sensing techniques to inter and intra urban analysis

This is an effort to assess the applicability of air and spaceborne photography toward providing data inputs to urban and regional planning, management, and research. Through evaluation of remote sensing inputs to urban change detection systems, analyzing an effort to replicate an existing urban land use data file using remotely sensed data, estimating population and dwelling units from imagery, and by identifying and evaluating a system of urban places ultilizing space photography, it was determined that remote sensing can provide data concerning land use, changes in commercial structure, data for transportation planning, housing quality, residential dynamics, and population density.

Horton, F. E.↗

DecisionMaker software and extracting fuzzy rules under uncertainty

Knowledge acquisition under uncertainty is examined. Theories proposed in deKorvin's paper 'Extracting Fuzzy Rules Under Uncertainty and Measuring Definability Using Rough Sets' are discussed as they relate to rule calculation algorithms. A data structure for holding an arbitrary number of data fields is described. Limitations of Pascal for loops in the generation of combinations are also discussed. Finally, recursive algorithms for generating all possible combination of attributes and for calculating the intersection of an arbitrary number of fuzzy sets are presented.

Walker, Kevin B.↗

Complexities in Subsetting Level 2 Data

Satellite Level 2 data presents unique challenges for tools and services. From nonlinear spatial geometry to inhomogeneous file data structure to inconsistent temporal variables to complex data variable dimensionality to multiple file formats, there are many difficulties in creating general tools for Level 2 data support. At NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), we are implementing a general Level 2 Subsetting service for Level 2 data to a user-specified spatio-temporal region of interest (ROI). In this presentation, we will unravel some of the challenges faced in creating this service and the strategies we used to surmount them.

Data acces↗

Interfacing with Legacy using Remote Method Invocation

The assignment described was enough to make a neophyte Java developer bolt for the door: provide a remote method for use by an applet which invokes a native method that wraps a function in an existing legacy library. The purpose of the remote method is to return an instance of a class object whose contents reflect the data structure returned by the legacy function. While embroiled in implementation, I would have spent the time wading through their JNI use group archive as well, but I couldn't seem to locate one. Subsequently, I made the decision to try to document my findings in order to assist others. Before we start on the class design, let's look at what the existing legacy code does. The C function to be called, Get-Legacy-Data, consists of two steps: an ASII file is read from the local disk and its contents are parsed into a Legacy_Type structure whose address is passed as an argument by the caller. The legacy code was compiled into a shared object library, legacy. so, using the IRIX 6.2 compiler and then loaded onto the Web server, a Silicon Graphics Indy station loaded with the IRIX 6.4 operating system. As far as the class design is concerned, the first thing required is a class to act as a template for the data structure returned by the legacy function. This class, JLegacy, declares a series of public instance variables which correspond to the members of Legacy_Type and provides a parameterless constructor. This constructor is never called, not even by the native method which allocates the object for return to the remote method. Next, the remote interface declaration for the remote object must be defined. In order for JLegacyRO to implement getJLegacy, JLegacyRO must interface with the existing legacy code through a native method, getn. getn is declared in the JLegacyRO class but implemented in C, just like the legacy code. getn returns a JLegacy instance and is declared static since its implementation is the same for all instances of the JLegacyRO class.

Howard, Scott M.↗

rcsb-api : Python Toolkit for Streamlining Access to RCSB Protein Data Bank APIs

The Protein Data Bank (PDB) was founded in 1971 as the first open-access digital data resource in biology to serve as the single global archive for three-dimensional (3D) macromolecular structure data. Current PDB holdings exceed 230,000 experimentally determined structures of proteins, nucleic acids, viruses, and macromolecular machines. The RCSB Protein Data Bank RCSB.org research-focused web portal facilitates search, analyses, and visualization of every PDB structure along with more than one million Computed Structure Models from AlphaFold DB and the ModelArchive. It is powered by a set of publicly available Application Programming Interfaces (APIs) that both support RCSB.org users and provide programmatic access to PDB data. Given the breadth and levels of granularity encompassed in this rich data collection, efficiently accessing the information programmatically may be challenging for new users. RCSB PDB has developed a Python software package, rcsb-api , that facilitates easy and efficient use of RCSB PDB APIs within a Python environment. This software tool is designed to streamline access to the extensive corpus of data housed within the PDB, enabling researchers to search, retrieve, and analyze 3D biostructure data seamlessly. Its use will accelerate research in structural biology, molecular biology and biochemistry, drug discovery, and bioinformatics by providing more efficient tools for data integration and analysis. The new toolkit is available on GitHub (github.com/rcsb/py-rcsb-api) and published to the public Python package repository (PyPI) to foster wider usage and support basic and applied research in fundamental biology, biomedicine, and the energy sciences.

FAIR principles↗

MOSIQS: Persistent Memory Object Storage With Metadata Indexing and Querying for Scientific Computing

Scientific applications often require high-bandwidth shared storage to perform joint simulations and collaborative data analytics. Shared memory pools provide a chance to satisfy such needs. Recently, a high-speed network such as Gen-Z utilizing persistent memory (PM) offers an opportunity to create a shared memory pool connected to compute nodes. However, there are several challenges to use scientific applications on the shared memory pool directly such as scalability, failure-atomicity, and lack of scientific metadata-based search and query. In this paper, we propose MOSIQS, a persistent memory object storage framework with metadata indexing and querying for scientific computing. We design MOSIQS based on the key idea that memory objects on PM pool can live beyond the application lifetime and can become the sharing currency for applications and scientists. MOSIQS provides an aggregate memory pool atop an array of persistent memory devices to store and access memory objects to accelerate scientific computing. MOSIQS uses a lightweight persistent memory key-value store to manage the metadata of memory objects, which enables memory object sharing. To facilitate metadata search and query over millions of memory objects resident on memory pool, we introduce Group Split and Merge (GSM), a novel persistent index data structure designed primarily for scientific datasets. GSM splits and merges dynamically to minimize the query search space and maintains low query processing time while overcoming the index storage overhead. MOSIQS is implemented on top of PMDK. We evaluate the proposed approach on many-core server with an array of real PM devices. Experimental results show that MOSIQS gains a 100% write performance improvement and executes multi-attribute queries efficiently with 2.7× less index storage overhead offering significant potential to speed up scientific computing applications.

97 MATHEMATICS AND COMPUTING↗

Automatic Data Distribution for CFD Applications on Structured Grids

Data distribution is an important step in implementation of any parallel algorithm. The data distribution determines data traffic, utilization of the interconnection network and affects the overall code efficiency. In recent years a number data distribution methods have been developed and used in real programs for improving data traffic. We use some of the methods for translating data dependence and affinity relations into data distribution directives. We describe an automatic data alignment and placement tool (ADAPT) which implements these methods and show it results for some CFD codes (NPB and ARC3D). Algorithms for program analysis and derivation of data distribution implemented in ADAPT are efficient three pass algorithms. Most algorithms have linear complexity with the exception of some graph algorithms having complexity O(n(sup 4)) in the worst case.

Frumkin, Michael↗

Automatic Data Distribution for CFD Applications on Structured Grids

Data distribution is an important step in implementation of any parallel algorithm. The data distribution determines data traffic, utilization of the interconnection network and affects the overall code efficiency. In recent years a number data distribution methods have been developed and used in real programs for improving data traffic. We use some of the methods for translating data dependence and affinity relations into data distribution directives. We describe an automatic data alignment and placement tool (ADAFT) which implements these methods and show it results for some CFD codes (NPB and ARC3D). Algorithms for program analysis and derivation of data distribution implemented in ADAFT are efficient three pass algorithms. Most algorithms have linear complexity with the exception of some graph algorithms having complexity O(n(sup 4)) in the worst case.

Frumkin, Michael↗

Testing of ENDF/B-VIII.0 in the GNDS format with LLNL transport codes - 25606

ENDF/B-VIII.0 was released in the Evaluated Nuclear Data Format and the Generalized Nuclear Data Structure format (GNDS), a new international standard for storing nuclear data developed under the auspices of the Nuclear Energy Agency Working Party on Evaluation Cooperation Subgroup 38. GNDS relies on modern coding practices, and offers a structured, flexible and physics-based standard for storing and exchanging nuclear data to address limitations in legacy nuclear data formats such as ENDF-6. GNDS supports the storage of evaluated nuclear data as well as processed data suitable for both deterministic (i.e., multi-group) and Monte Carlo transport codes. Lawrence Livermore National Laboratory has implemented a complete suite of codes to test GNDS data. Simulations for the ENDF/B-VIII.0 cross-section library in GNDS format are presented. Deterministic and Monte Carlo radiation transport simulations with the Ardra and Mercury codes respectively, are validated against reactivities in fast criticality safety benchmark assemblies. Finally, Mercury simulations of {sup 238}U(n,f), {sup 237}Np(n,f) and {sup 239}Pu(n,f) reaction rates in Godiva, Jezebel and Flattop are compared to MCNP results and measured data. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Directory interchange format manual, version 3.0

The Directory Interchange Format (DIF) is a data structure used to exchange directory level information about data sets among information systems. The format consists of a number of fields that describe the attributes of a directory entry and text blocks that contain a descriptive summary of and references for the directory entry. All fields and the summary are preceded by labels identifying their contents. All values are ASCII character strings. The structure is intended to be flexible, allowing for future changes in the contents of directory entries.

Source record↗

Second Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

The central importance of the nuclear data curated by the US Nuclear Data Program (USNDP) for clean energy generation, national security, nonproliferation, medical applications, and space exploration as well as basic science was described in a prior report issued by the DOE/NSF Nuclear Science Advisory Committee subcommittee on Nuclear Data (NSAC-ND) in September 2022. In this report, we present a set of fourteen (14) recommendations that will enhance and advance DOE-NP's stewardship of nuclear data. The first three recommendations focus on the existing core USNDP capabilities, namely: 1) Support the nuclear structure evaluation workforce to improve the currency, consistency, and accessibility of the Evaluated Nuclear Structure Data File (ENSDF); 2) Enhance nuclear reaction evaluation within the USNDP in support of the Evaluated Nuclear Data File (ENDF) through expansion of the workforce and integration of high-performance computing, automation, and machine learning and; 3) Continue atomic mass evaluation in support AME and NUBASE databases. This is followed by eight (8) recommendations representing new cross-cutting initiatives involving both measurement and evaluation to address outstanding nuclear data needs. These new initiatives require a highly trained, diverse workforce that includes personnel with expertise from both inside and outside the nuclear physics community from which evaluators have traditionally been recruited. As such, many of these initiatives are accomplished via a Topical Nuclear Data Collaborations (TNDC). A TNDC is made up of domestic and international stakeholders, subject matter and nuclear data experts, and nuclear data evaluators and features a workforce development plan to ensure that nuclear data evaluators maintain currency in the relevant applications and are seen as equity partners in the endeavor. These include: 1) Establish a coordinated effort to improve evaluation and modeling in nuclear astrophysics for stellar dynamics, multi-messenger astronomy and nucleosynthesis; 2) Initiate a TNDC to develop and maintain nuclear structure evaluation beyond discrete states, including nuclear level densities, photon strength functions and photonuclear data for improved reaction modeling, and exploring nuclear structure at finite temperature; 3) Create a TNDC to perform correlated fission data evaluation, including cross sections, fragment yields, v(A), v(E n ) for nuclear energy, national security, nonproliferation and basic science; 4) From a panel of subject matter experts to establish and annually update a roster of key decay data to nurture its accelerated dissemination including both measurement and evaluation for targeted high-value nuclides for national security, nonproliferation and medical applications; 5) Comprehensive, consistent neutron-induced structure and reaction data for nuclear energy, national security, nonproliferation and planetary nuclear spectroscopy; 6) Charged-particle stopping powers for detector design, space effects and ion beam therapy; 7) High-energy reactions for space exploration and medical nuclide production, and; 8) The creation of an infrastructure for open data and data preservation for use by the entire nuclear physics community. All told, these initiatives require approximately $6.5M increase in NP support of the USNDP in fiscal year 2023 dollars and would require at least 3-5 years to carry out due to the length of time needed to recruit and train new nuclear data researchers. This relatively modest investment would help ensure that the fruits of the nuclear data research carried out by DOE-NP and its collaborators would be brought to bear to address some of the most important needs of our nation and the world. To ensure effective execution of this plan, we present an overview of recruitment, training, and retention goals for the USNDP, the centerpiece of which is a mutually agreed upon code of conduct. Finally, we identify the facility and instrumentation needed to perform the recommended experimental activities. This includes a short review of target fabrication capabilities, reactors, neutron beam, light- and heavy-stable ion, gamma-ray, high-energy and radioactive ion beam facilities. Lastly, a more complete appendix of experimental facilities previously compiled is included with new input provided for 6 facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

LDA + $U_{sc}$ calculations of phase relations in FeO

Using the LDA + $U_{sc}$ method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. In this work, the Hubbard parameter $\textit{U}$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA + $U_{sc}$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating $\textit{B}$1 and $\textit{iB}$8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an $\textit{nB}$8 metallic state and a consistent $\textit{iB}$8 to $\textit{nB}$8 insulator to metal transition pressure.

36 MATERIALS SCIENCE↗