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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Wehnelt photoemission in an ultrafast electron microscope: Stability and usability

We tested and compared the stability and usability of three different cathode materials and configurations in a thermionic-based ultrafast electron microscope: (1) on-axis thermionic and photoemission from a custom 100 μm diameter LaB 6 source with a graphite guard ring, (2) off-axis photoemission from the Ni aperture surface of the Wehnelt electrode, and (3) on-axis thermionic and photoemission from a custom 200 μm diameter polycrystalline Ta source. For each cathode type and configuration, including the Ni Wehnelt aperture, we illustrate how the photoelectron beam-current stability is deleteriously impacted by simultaneous cooling of the source following thermionic heating. Furthermore, we demonstrate usability via collection of parallel- and convergent-beam electron diffraction patterns and by formation of the optimum probe size. We find that usability of the off-axis Ni Wehnelt-aperture photoemission is at least comparable to on-axis LaB 6 thermionic emission, as well as to on-axis photoemission [the heretofore conventional approach to ultrafast electron microscopy (UEM) in thermionic-based instruments]. However, the stability and achievable beam currents for off-axis photoemission from the Wehnelt aperture were superior to that of the other cathode types and configurations, regardless of the electron-emission mechanism. Beam-current stability for this configuration was found to be ±1% (one standard deviation from the mean) for 70 min (longest duration tested), and steady-state beam current was reached within the sampling-time resolution used here (~1 s) for 15 pA beam currents (i.e., 460 electrons per packet for a 200 kHz repetition rate). Repeatability and robustness of the steady-state condition were also found to be within ±1% of the mean. We discuss the implications of these findings for UEM imaging and diffraction experiments, for pulsed-beam damage measurements, and for practical switching between optimum conventional TEM and UEM operation within the same instrument.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

The efficient storage of hydrogen is a critical challenge in the quest for sustainable energy solutions. Current adsorbent-based methods achieve satisfactory storage densities predominantly under cryogenic temperatures and/or high pressures, which imposes problems with cost-efficient and safe implementation of this technology. Materials that can bind hydrogen gas reversibly at ambient temperatures and more moderate pressures could play a pivotal role in enabling hydrogen-powered technologies. In this study, we use reliable computational modeling to investigate two synthetically feasible paths for tuning the enthalpy of H2 binding in MFU-4-type metal–organic frameworks (MOFs), aiming to maximize usable capacity. This study examines MIM4 IICl3(bta)6 (bta– = benzotriazolate) Kuratowski-type clusters as a model for strong binding sites in MFU-4l frameworks. We systematically evaluate the impact of separately tuning the central MII metal ion (which plays a structural role) and the peripheral MI metal ion (which binds the substrate) on the energetics of H2 binding. Our computational study reveals that H2 binding at an MI site mostly follows the trend AgI < CuI < NiI < CoI < AuI while a larger central MII site generally weakens the H2 binding at a MI site. Importantly, we have identified three new combinations of MI and MII to achieve high fractional usable capacities of the total H2 adsorbed under a pressure swing from 5 to 100 bar at room temperature. Additionally, we examine the nature of the binding interaction between the peripheral metal atom and the hydrogen molecule. While charge transfer predominantly induces this interaction, for several atom combinations, a change in the polarization (associated with variations in the ionic radius of the MI binding atom) is another important factor for adjusting the strength of the interaction. We suggest that the proposed compositions of Kuratowski-type clusters are highly desirable synthetic targets for future laboratory study.

Tkachenko, Nikolay V↗
DOE OSTI2025

FY25 MOOSE Usability Improvements: 3D Meshing Capabilities, Initiation of Geometry Support for Monte Carlo Tools, and Enhancement of MOOSE/Workbench User Input Interactions

Usability improvements have been made to MOOSE and Workbench in FY25 to enhance usability and user workflows. Assorted enhancement have been made to MOOSE’s intrinsic meshing capabilities in order to enable more flexible and complex meshing of nuclear reactor systems, in particular for 3D applications. Mesh generators have been added to perform operations such as batch mesh generation, surface mesh generation, and creation of 3D transition layers. These mesh generation capabilities make it much easier to generate high quality non-extruded 3D meshes. Additionally, work to integrate Monte Carlo reactor physics simulations into MOOSE-based multi-physics workflows has reached another milestone with the implementation of the Constructive Solid Geometry (CSG) base framework. This framework lays the foundation for mesh generators to offer the user a generic CSG output option (as opposed to a finite element mesh). To support users, workshop on the MOOSE Reactor Module was delivered which featured hands-on examples using the NEAMS Workbench on INL’s High Performance Computing system. Recent updates to the NEAMS Workbench, WASP, and the MOOSE language server have introduced several improvements aimed at making MOOSE-based simulation setup and input management faster, more accurate, and easier to use. Key capabilities that have been added include multi-tab-stop autocompletion, visual input diagnostics, developer-directed data visualizations, upgraded ParaView integration, and Workspace-level file tracking. Together, these changes make it easier for users to build, validate, and manage complex MOOSE-based simulation models — especially those involving reusable components, included files, and datasets. The improvements are designed to save time, reduce input errors, and help users get to a successful simulation run faster, with more confidence in the results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Replication Package for "Union-Find and Usability: A Case Study and Analysis of Rust Formal Verifier

This replication package is a case study on automated deductive verification for Rust for practical programs. It is a companion artifact to a corresponding usability study on verification titled "Union-Find and Usability: A Case Study and Analysis of Rust Formal Verifiers". It seeks to answer the question "Can Rust developers today use Rust verifiers to verify their code?". To answer this question, the study contrasts the verification experience of two mature Rust verifiers, Creusot and Prusti, by using the tools to develop a verified implementation of union-find in Rust. The union-find implementation is based on real-world code as used in the popular egg E-graph library. The artifact consists of two different verified libraries, one using Creusot and one using Prusti. The libraries have similar Rust interfaces and high-level proofs but differ in their details: Creusot and Prusti have different annotation languages and support different proof styles. Each implementation can be verified with its respective tool and compiles as a traditional Rust development.

Sarracino, John↗
DOE OSTI2025

I Can’t Read All That! Improving the Usability of Semantic Models Using Concise, Ontology-Agnostic, Building-Specific Schemas

Semantic ontologies have enabled the creation of formalized, machine-readable descriptions of heterogenous building systems by providing dictionaries of well defined concepts that can be applied to model them. Within a semantic model of a particular building, a subset of an ontology's concepts may be applied in different ways to represent a particular perspective of the building's systems. How the concepts were applied can only be understood by examining the large amount of instance data within a semantic model, which leads to usability challenges. We propose a concise, ontology-agnostic method for defining building-specific schema (b-schema) graphs that summarize the structure and content of a semantic model. This approach provides a queryable and concise representation of the model's contents, separate from the instance data within a model, that can mitigate the challenges posed by the size and complexity of semantic models in processes such as visualization, querying, validation, and the use of large language models (LLMs). We validate our approach on semantic models based on the Brick and ASHRAE S223 ontologies. Results demonstrate that b-schemas significantly reduce the complexity of visual interpretation, accelerate SPARQL queries and SHACL validation, and improve LLM-based knowledge graph question answering.

Paul, Lazlo [Lawrence Berkeley National Laboratory↗
DOE OSTI2026

PVDeg: Enhancing Usability and AI-Driven Multi-Mechanism Degradation Modeling

PVDeg version 0.7.0, released in December 2025, introduced major enhancements to improve usability and performance. This update reorganized tutorials and tool notebooks to create a more intuitive experience, enabling users to easily follow and adapt workflows for their specific analyses. In addition to structural improvements, both the notebooks and core logic underwent significant optimization for efficiency, robustness, and style. These refinements were supported by new testing frameworks built on nbval and pytest, adherence to PEP8 standards, and extensive code refactoring, which collectively simplify onboarding for new developers. Looking ahead, version 0.8.0 will deliver advanced AI-driven capabilities. The primary focus is to further develop and automate the degradation workflow, designed to analyze PV module degradation across diverse locations and system configurations. By integrating large language models (LLMs) to scan literature and compile a comprehensive database of materials and degradation rates, this feature will enable modeling of multiple materials and mechanisms within a single, streamlined workflow. Users will be able to evaluate degradation impacts on different system architectures under varying environmental conditions, facilitating informed decisions on bill-of-materials optimization for specific deployment scenarios. These advancements position PVDeg as a powerful, user-friendly tool for accelerating PV reliability research and system design.

14 SOLAR ENERGY↗
DOE OSTI2025

Advancing \textit{otsdaq}: Enhancements for Usability, Accuracy, and Robustness

High-energy physics (HEP) experiments require data acquisition (DAQ) systems that can orchestrate complex detector operations, high data throughput, and responsive, real-time feedback to operators. Traditional DAQ stacks, which are often bespoke, command-line driven and highly specific, impose large learning curves on users. The Off-The-Shelf Data Acquisition (\textit{otsdaq}) framework was created to address these issues by offering a highly customizable and scalable browser-based ’desktop’ environment, in which experiment-specific control and monitoring applications can be easily deployed and integrated. Although the initial development of the \textit{otsdaq} software was aimed at the Fermilab Test Beam Facility, \textit{otsdaq} is now being leveraged for broader deployment, including the upcoming Mu2e experiment, where real-time monitoring of field-programmable gate array (FPGA)-based Data Transfer Controllers (DTCs), Clock and Fanout (CFO) boards, and several other subsystems are critical. We contribute a set of targeted improvements to \textit{otsdaq}: bitmap visualization functionality for configured data, improved and corrected delta-based DTC throughput metrics, version control (VC)-backed source navigation for console messages, custom navigation hooks to eliminate disruptive user interface glitches, and copy-to-clipboard support for macro execution history. These changes improve usability, reduce debugging time, and increase accuracy in performance data as Mu2e moves toward commissioning.

Mohammed, A. [Unlisted, US]↗
DOE OSTI2026

USABILITY EXTENSION OF THE ŠKODA VPVR/M CASK FOR TRANSPORTING IRRADIATED FUEL ASSEMBLIES

New abstract from the final version being submitted now: This paper discusses the evolution and enhanced usability of the ŠKODA VPVR/M cask for the transport of irradiated fuel assemblies, particularly within the context of the demand for the delivery of newly appearing irradiated HEU fuel types for which the cask did not yet have a license to transport. Over time, the cask’s internal basket construction has demonstrated notable adaptability to accommodate various exotic HEU fuel types from research reactors of differing origins. The paper outlines sever-al custom internal baskets developed for specific fuel types, including those from Belarus and Serbia, as well as from Georgia, Uzbekistan, and MNSR cores, as well as a recently designed basket for MTR and TRIGA assemblies. The findings high-light the high flexibility and adaptability of the cask, supported by successful rede-signs and licensing efforts, underscoring its value for the safe and secure transport of nuclear material. Old abstract from the draft version that was already approved: The Russian Research Reactor Fuel Return (RRRFR) program, since its inception, has continuously used the ŠKODA VPVR/M Cask fleet designed for the repatriation of irradiated highly enriched uranium (HEU) fuel. As the program progressed (from shut-down and a quasi-abandoned reactor, and/or as it began to include fuels of Chinese and US origin), new challenges emerged for the transport Cask. These were fuel types that had not yet been licensed for the Cask. Although these requirements did not arise during the design of the basic ŠKODA VPVR/M Cask, as revealed by the retrospective analyses, the Internal Basket of the ŠKODA VPVR/M Cask gives a high degree of flexibility to accommodate additional fuel types. This paper provides a brief overview of the ŠKODA VPVR/M Cask, which holds a B(U) type license, and introduces the different types of Internal Baskets that have already been licensed to transport so-called exotic irradiated HEU fuel types, in addition to the original license. The paper presents a new Internal Basket design for accommodating MTR-type and TRIGA-type irradiated HEU fuel assemblies. This includes a detailed presentation of the design basis and the new MTR-TRIGA Internal Basket, as well as the licensing matters of the package under the name ŠKODA MTR-TRIGA Cask, and the conformity test (dry- and wet-run) operations made to verify compliance with the new Internal Basket. Then, as a summary, the usage record for the Cask fleet is presented, and finally, the paper concludes with the consolidated experiences gained during the utilization of the ŠKODA VPVR/M Cask fleet, emphasizing the high degree of Cask flexibility ensured by the Internal Basket’s construction.

42 - ENGINEERING↗
DOE OSTI2025

Lack of clear standards and usable comparisons of downscaled climate projections pose a roadblock for US climate discovery and adaptation

Abstract The release of global climate projections coupled with the demand for local-resolution climate-forced meteorology has prompted many research groups to downscale these projections using various statistical, dynamical, and current machine learning techniques. Such downscaled datasets are being used to plan infrastructure and other community needs over the coming decades. Faced with roughly a dozen available US downscaled datasets, many practitioners ask, ‘What are the relevant differences between datasets?’ This work highlights the difficulty of comparing downscaled datasets and illustrates ways in which datasets differ even when using identical climate model input data. We show that substantial variability in precipitation projections arises from downscaling alone and that the downscaled dataset agreement varies depending on global climate projection. This analysis emphasizes the need for greater coordination and movement toward rigorous benchmarking of downscaling strategies within the downscaling research community, à la the land-modeling community, to better quantify downscaling dataset differences, strengths, and weaknesses for practitioners.

Hartke, Samantha H. (ORCID:0000000202394723)↗
DOE OSTI2025

A low-temperature, one-step synthesis for monazite can transform monazite into a readily usable advanced nuclear waste form

It has been demonstrated that monazite-type materials are excellent candidates for nuclear waste forms, and hence, their facile synthesis is of great importance for the needed sequestration of existing nuclear waste. The synthesis of monazite, LaPO 4 , requires inconveniently high temperatures near 1000°C and generally involves the conversion of the presynthesized rhabdophane, LaPO 4 •nH 2 O, to the LaPO 4 monazite phase. During this structure transformation, the rhabdophane converts irreversibly to the thermodynamically stable monoclinic monazite structure. A low-temperature (185° to 260°C) mild hydrothermal acid-promoted synthesis of monazite is described that can both transform presynthesized rhabdophane or assemble reagents to the monoclinic monazite structure. The pH dependence of this reaction is detailed, and its applicability to the LnPO 4 (Ln = La, Ce, Pr, Nd, Sm-Gd), Ca 0.5 Th 0.5 PO 4 , and Sr 0.5 Th 0.5 PO 4 systems is discussed. The crystal growth of Ca 0.5 Th 0.5 PO 4 and Sr 0.5 Th 0.5 PO 4 is described, and their crystal structures were reported. In situ x-ray diffraction studies, performed as a function of temperature, provide insight into the structure transformation process.

Biogeochemistry↗
DOE OSTI2025

Using a Large Language Model as a Building Block to Generate Usable Validation and Verification Suite for OpenMP

In the HPC area, both hardware and software move quickly. Often new hardware is developed and deployed, the corresponding software stack, including compilers and other tools, are under active development while leading edge software developers are working to port and tune their applications, all at the same time. While the software ecosystem is in flux, one of the key challenges for users is obtaining insight into the state of implementation of key features in the programming languages and models their applications are using – whether they have been implemented, and whether the implementation conforms to the specification, especially for newly implemented features (less tested by widespread use). OpenMP is one of the most prominent shared memory programming models used for on-node programming in HPC. With the shift towards accelerators (such as GPUs and FPGAs) and heterogeneous programming OpenMP features are getting more complex. It is natural to ask whether generative AI approaches, and large language models (LLMs) in particular, can help in producing validation and verification test suites to allow users better and faster insights into the availability and correctness of OpenMP features of interest. In this work, we explore the use of ChatGPT-4 to generate a suite of tests for OpenMP features. We have chosen a set of directives and clauses, a total of 78 combinations, which first appeared in OpenMP 3.0 (released in May 2008) but are also relevant for accelerators. We prompted ChatGPT to generate tests in the C and Fortran languages, for both host (CPU) and device (accelerator). On the Summit super-computer using the GNU implementation, we found that, of the 78 generated tests 67 C tests and 43 Fortran tests compiled successfully and fewer than those executed to completion. On further analysis we show that not all generated tests are valid. We document the process, results, and provide detailed analysis regarding the quality of tests generated. With the aim of providing input to a production quality validation and verification suite, we manually implement the corrections required to make the tests valid according to the current OpenMP specification. We quantify this effort as small, medium, or large, and record the lines of code changed to correct the invalid tests. With the corrected tests we validate recent implementations from HPE, AMD, and GNU on the Frontier supercomputer. Our experiment and subsequent analysis show that although LLMs are capable of producing HPC specific codes, they are limited by their understanding of the deeper semantics and restrictions of programming models such as OpenMP. Unsurprisingly more commonly used features have better support, while some OpenMP 3.0 directives such as sections and tasking are not universally supported on accelerators. We demonstrate that successful compilation and execution to completion are inadequate metrics for evaluating generated code and that, at this time, commodity LLMs require expert intervention for code verification. This points to gaps in the training data that is currently available for HPC. We demonstrate that with "small" effort 37% of generated invalid C tests and 63% of generated invalid Fortran tests could be corrected. This improves productivity of test generation as we circumvent writing from scratch and the common programming errors associated with it.

Pophale, Swaroop [ORNL] (ORCID:0000000185446367)↗
DOE OSTI2024

Complete Demonstration of a Prototype Version of FORCE User Interface and Conduct Analyst Survey Collecting Feedback on Interface Features and Usability

In 2024 the US Department of Energy (DOE) Office of Nuclear Energy (NE) Integrated Energy System (IES) program continued to develop the Framework for Optimization of Resources and Economics (FORCE) analysis ecosystem into a more traditional toolset with simplified software installation, automated workflows, and interactive results visualization. The DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench continued to be leveraged for user input, application workflow and runtime environment, and interactive results visualization capabilities. This report documents the demonstration of a FORCE User Interface (UI) prototype and the results of a survey of analysts’ using the Holistic Energy Resource Optimization Network (HERON) tool in FORCE with the prototype UI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

IRI Technology Landscape – A survey of re-usable components and methodologies

This document describes technical implementation details on network access schemes connecting API-driven workflows to supercomputer centers. API-driven workflows are a central theme in connected computing, since they bring the terminal-mainframe' access pattern present since the 1970s up to the task of interfacing with modern web browser technologies. Both security (HTTPS/TLS/IPSec/VPNs/public key cryptography/digital signatures) and network protocol stacks (HTTP-REST APIs, tokens, gRPC, SRTP) have evolved to the point where implementing API-driven workflows is possible using stable, secure off-the-shelf software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Adaptable Standards for Discovery, Access, and Usability of Oak Ridge National Laboratory’s Data Portals and Catalogs

Oak Ridge National Laboratory (ORNL) is leveraging its established capabilities and subject matter expertise in data curation, governance, management, national security, and risk assessment and mitigation to support the US Department of Energy (DOE) Grid Modernization Initiative. Using standards modeled by the National Institute of Standards and Technology (NIST), the Data Curation Network (DCN), the Oak Ridge Leadership Computing Facility (OLCF), and other leading organizations in the fields of energy research, high-performance computing, and national and homeland security, ORNL seeks to provide a federated approach to research data discovery, use, and interoperability.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗