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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Typology of Quantum-Classical Faults

This paper introduces an extended taxonomy of faults specific to hybrid quantum-classical systems, addressing the unique challenges that arise from integrating quantum accelerators into high-performance computing (HPC) infrastructures. Building on the foundational fault classification by Avizienis et al., we incorporate fault types unique to quantum computing-such as qubit decoherence, spontaneous gate errors, and photon loss-alongside traditional and human-induced faults including development errors, operational mistakes, and malicious attacks. Our taxonomy classifies faults by their origin (natural vs. human-made), intent (accidental, deliberate non-malicious, or malicious), system boundaries (internal vs. external), and persistence (transient to permanent). We also explore how different architectural integration patterns-ranging from tight coupling to loose on-premise and cloud-based configurations-shape the manifestation and propagation of faults. These scenarios are analyzed in terms of timing mismatches, interface inconsistencies, and security threats such as data tampering and denial-of-service attacks. Through this fault-centric lens, we aim to support the co-design of dependable quantum-classical systems and highlight the critical role that integration strategies play in ensuring reproducibility, resilience, and security across hybrid computing platforms.

Giusto, Edorado [University of Naples Federico II,↗
DOE OSTI2024

A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer

The aggregation of clay minerals in liquid water exemplifies colloidal self-assembly in nature. These negatively charged aluminosilicate platelets interact through multiple mechanisms with different sensitivities to particle shape, surface charge, aqueous chemistry, and interparticle distance and exhibit complex aggregation structures. Experiments have difficulty resolving the associated colloidal assemblages at the scale of individual particles. Conversely, all-atom molecular dynamics (MD) simulations provide detailed insight on clay colloidal interaction mechanisms, but they are limited to systems containing a few particles. We develop a new coarse-grained (CG) model capable of representing assemblages of hundreds of clay particles with accuracy approaching that of MD simulations, at a fraction of the computational cost. Our CG model is parameterized based on MD simulations of a pair of smectite clay particles in liquid water. A distinctive feature of our model is that it explicitly represents the electrical double layer (EDL), i.e., the cloud of charge-compensating cations that surrounds the clay particles. Our model captures the simultaneous importance of long-range colloidal interactions (i.e., interactions consistent with simplified analytical models, already included in extant clay CG models) and short-range interactions such as ion correlation and surface and ion hydration effects. The resulting simulations correctly predict, at low solid-water ratios, the existence of ordered arrangements of parallel particles separated by water films with a thickness up to ~10 nm and, at high solid-water ratios, the coexistence of crystalline and osmotic swelling states, in agreement with experimental observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Applying corrective machine learning in the E3SM atmosphere model in C++ (EAMxx)

The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM) is the newest addition to the family of earth system models capable of explicitly resolving convective systems. SCREAM is a kilometer-scale configuration of the advanced E3SM Atmosphere Model (EAMxx), designed for heterogeneous computing architectures. While the enhanced accuracy of kilometer-scale modeling offers significant benefits, it comes with a substantial computational cost, limiting feasible simulation durations to only a few years to a few decades, even on the fastest supercomputers. Machine learning presents an opportunity for scientists to achieve the high accuracy of storm-resolving models at a significantly reduced cost. Building on the previous success of applying corrective machine learning (ML) to the FV3GFS earth system model, this study explores the effects of implementing corrective-ML in EAMxx-SCREAM. We also address the computational challenges of integrating our implementation of corrective-ML, which is written in Python, with the C++/Kokkos EAMxx driver, as well as potential reasons why this approach has not proved as effective for EAMxx-SCREAM as for FV3GFS.

Environmental sciences↗
DOE OSTI2026

YOLO11 to SAM2 pipeline for feature extraction from nuclear test films

The response to the effects of nuclear detonations is supported by models that describe the evolution of the nuclear fireball and cloud and the associated transport of active debris. Validation of those descriptions relies on data from the nuclear test operations. Video records of those events offer a rich source of information that was exploited to a limited extent in historic analyses. Computer vision and machine learning techniques are powerful tools that can be used to increase the number of measurements that can be obtained from those films. In this work, we apply computer vision techniques to automatically track the temporal evolution of the nuclear fireball. In particular, we apply You Only Look Once 11 (YOLO11) and Segment Anything Model 2 (SAM2) in combination with minimal human intervention to digitized versions of the original nuclear test films. As part of the proposed workflow, the YOLO11 model is applied to films to determine bounding boxes for the fireball within each frame. These are then used as inputs to SAM2, which uses image segmentation to determine the fireball boundaries and their temporal evolution. We assess the accuracy of our approach by using it to determine the energy released during the Trinity nuclear test and comparing the results with previous analyses based on manual measurements.

Van Exel, Kimberly [ORNL] (ORCID:0009000877463894)↗
DOE OSTI2024

NREL GOES Reference Document

The purpose of this document is to create a single reference document representing abridged versions of the PATMOS-x Algorithm Theoretical Basis Documents (ATBDs) specifically relevant to GOES 16-18 processing. This document has been compiled from several documents: Cloud Mask ATBD, AWG Cloud Height Algorithm (ACHA) ATBD, Daytime Cloud Optical and Microphysical Properties (DCOMP) ATBD, and CLAVR-x User's Guide.

14 SOLAR ENERGY↗
DOE OSTI2026

Hydrogen Dispersion Modeling for Development of Smart Distributed Monitoring

Studying hydrogen dispersion is crucial for ensuring the safe and effective deployment of hydrogen as an energy carrier. This study presents a comprehensive CFD modeling framework for simulating hydrogen dispersion at a real-world hydrogen production, storage, and utilization facility. Utilizing the Hydrogen Research Facility under the Advanced Research on Integrated Energy Systems (ARIES) at the National Renewable Energy Laboratory's (NREL) Flatirons campus, controlled hydrogen releases at 27 kg-H2/hr were simulated. The model incorporated site-specific atmospheric conditions, including hourly wind speeds and temperatures recorded between 8 AM and 8 PM from October to December 2023. To reduce computational demands, a statistical reduction technique was applied to condense the dataset to 100 representative scenarios, validated by statistical tests for wind speeds and power law coefficients. Simulations were conducted using the Reynolds-Averaged Navier-Stokes equations. Results demonstrated that wind speed substantially influences hydrogen dispersion, with low wind conditions forming concentrated clouds and higher wind speeds stretching the plume. Additionally, clustering analysis informed optimal sensor placement at various elevations with up to 10 sensor locations on each elevation. This framework offers a robust approach for understanding hydrogen behavior in ambient conditions and informing detection strategies.

08 HYDROGEN↗
DOE OSTI2024

Radiological Safety Analysis Computer Program V 7.2

Users generates a fission product inventory from either reactor operating history or a nuclear criticality event. RSAC-7 models the effects of high-efficiency particulate air filters or other cleanup systems and calculates the decay and ingrowth during transport through processes, facilities, and the environment. Doses are calculated for inhalation, air immersion, ground surface, ingestion, and cloud gamma pathways. RSAC-7 is used as a tool to evaluate accident conditions in emergency response scenarios, radiological sabotage events, and safety basis accident consequences.

Jordan, RobertaA. [Idaho National Laboratory (INL)↗
DOE OSTI2025

The Impacts of Rotational Mixing on the Precipitation Simulated by a Convection Permitting Model

With increased availability of computational resources, regional and global scale convection-permitting model (CPM, Δx ~ 1–10 km) simulations are becoming more common. CPMs have improved accuracy in their representation of deep convection and mesoscale convective systems (MCSs) compared to coarser resolution models. However, CPMs still exhibit convective cloud and precipitation biases relative to observations, notably a lesser frequency of light precipitation rates and greater frequency of heavy precipitation rates. In this work we hypothesize that these CPM biases are related to under-resolved mixing between convective updrafts and their surrounding environment. To test this hypothesis, we introduce a parameterization to the Weather Research and Forecasting model (WRF) that adds a small angular rotation of the grid-scale flow about the axis perpendicular to the plane of convective drafts. This rotated flow is then allowed to alter advection of moisture and hydrometeors. The effects of such mixing on precipitation characteristics are evaluated in month-long 4-km grid spacing simulations over the Amazon. The enhanced mixing transports moisture and condensate from convective cores to other areas including downdrafts. This increases the frequency of low-precipitable water and light precipitation. It also decreases the frequency of intense precipitation from isolated deep convection and MCSs, increases cloud top temperatures, reduces radar echo-top heights, and increases overall precipitation by altering the relationship of precipitation with precipitable water, in better agreement with observations. The results suggest when optimized using multiple observations, such an approach may provide a path toward more accurate representation of convection and precipitation statistics in convection-permitting simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CoreMS AutoQC Uploader

The invention is a self contained software utility that is deployed on the computer controlling a mass spectrometer. The purpose of the software is to monitor a given directory for files matching a user specified criteria and automatically upload matching files to a remote server as well as trigger a request that the data be processed by the cloud based CoreMS software

Rabus, Jordan [Pacific Northwest National Laborato↗
DOE OSTI2025

Coupled Climate Simulations With E3SM‐MMF

Simulations of the recent historical period from 1950 to 2014 are conducted with E3SM‐MMF, which uses an embedded 2D cloud resolving model that runs efficiently on GPUs in place of traditional parameterizations for cloud and turbulence. Analysis of the climate and variability reveal several aspects where E3SM‐MMF produces smaller biases compared to E3SMv2, including better agreement with the observed evolution of global mean surface temperature, although the representation of ENSO is too weak and fast. Three idealized abrupt CO 2 experiments were also conducted to assess climate sensitivity and feedbacks. These yield three estimates of effective climate sensitivity (4.38, 5.21, and 6.06 K), with a corresponding spread in the shortwave cloud feedbacks. These estimates are on the higher end of sensitivity estimates from CMIP ensembles, and the spread indicates substantial state‐dependent feedbacks. These results demonstrate how multiscale modeling framework (MMF) models can be used for climate relevant experiments and projections by leveraging modern GPU enabled computational platforms. The unique qualities of E3SM‐MMF shown in previous literature are largely still present, but various instances of reduced biases suggest that MMF models have utility in improving future projections.

E3SM↗
DOE OSTI2024

Summer 2024 INL Intern Poster Session Submission - Brian Schumitz

This LRS submission is my poster for the INL Intern Poster Session, Summer 2024. Abstract: The Software Engineering and Cybersecurity Lab (SECL) at Montana State University has developed PIQUE, a system for evaluating software quality. PIQUE's adaptability allows for language-specific static-analysis operations, including a model for assessing cloud microservice ecosystems. These ecosystems often rely on Docker for efficient deployment and management of containerized services. Our research focuses on evaluating the network quality within these microservice ecosystems. To automate this process, we're utilizing Snort, an open-source intrusion detection system renowned for its ability to detect and log network traffic. By leveraging Snort's customizable rules, we aim to construct comprehensive testing methods for measuring and quantifying the network quality based on traffic between Docker containers. This research aims to enhance the overall security and reliability of cloud microservice ecosystems by providing automated and robust quality evaluation mechanisms, ultimately contributing to the advancement of software engineering practices in these environments

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Microsecond-latency feedback at a particle accelerator by online reinforcement learning on hardware

The commissioning and operation of future large-scale scientific experiments will challenge current tuning and control methods. Reinforcement learning (RL) algorithms are a promising solution due to their ability to dynamically adapt to changing environments and consider delayed consequences. In many real-world applications, RL policies must produce actions in real time, often within microseconds to milliseconds, imposing significant constraints on system latency and computational overhead that conventional machine learning libraries are not designed to handle. To control phenomena in real time at these timescales, RL needs to be deployed on-the-edge, namely on dedicated hardware located near the system it controls, without relying on a host CPU or cloud-based inference. In this work we present the design and deployment of an experience accumulator system in a particle accelerator. In this system, deep-RL algorithms run using hardware acceleration and act within a few microseconds, enabling the use of RL for control of phenomena like beam instabilities. The training uses the collected data offline to reduce the number of operations carried out on the acceleration hardware. The proposed architecture was tested in real experimental conditions at the Karlsruhe research accelerator, a synchrotron light source, where the system was used to control artificially induced horizontal betatron oscillations in real-time, with a control loop period of just 2.7 μs. The results showed a performance comparable to the commercial feedback system available at the accelerator, demonstrating the viability and potential of this approach. Due to the self-learning and reconfiguration capability of this implementation, a seamless application to other control problems is possible. Applications range from particle accelerators to large-scale research and industrial facilities.

FPGA↗
DOE OSTI2025

ARMing the Edge: Demonstration of Edge Computing Field Campaign Report

Edge computing enables “next-to-instrument” control and intelligent data volume reduction and the potential for autonomous, adaptive measurement strategies such as for automated control of scan strategies for Doppler lidar (DL). Instruments with narrow bandwidth connections (e.g., ship and remote sites) can do scene determination and save phenomenon-appropriate data. For example, Doppler spectrum can be saved when clouds are detected by the instrument or automatic moment detection can take place in camera images and only preserve spectrum when non-monomodal spectra are detected. Automated control at the edge involves changing the sampling (temporal or scanning strategy) of an instrument to suit the phenomena both present and being studied (Jackson et al. 2020). Both data processing and instrument control introduces the possibility of a software-defined instrument.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Synthesizing realistic sand assemblies with denoising diffusion in latent space

Abstract The shapes and morphological features of grains in sand assemblies have far‐reaching implications in many engineering applications, such as geotechnical engineering, computer animations, petroleum engineering, and concentrated solar power. Yet, our understanding of the influence of grain geometries on macroscopic response is often only qualitative, due to the limited availability of high‐quality 3D grain geometry data. In this paper, we introduce a denoising diffusion algorithm that uses a set of point clouds collected from the surface of individual sand grains to generate grains in the latent space. By employing a point cloud autoencoder, the three‐dimensional point cloud structures of sand grains are first encoded into a lower‐dimensional latent space. A generative denoising diffusion probabilistic model is trained to produce synthetic sand that maximizes the log‐likelihood of the generated samples belonging to the original data distribution measured by a Kullback‐Leibler divergence. Numerical experiments suggest that the proposed method is capable of generating realistic grains with morphology, shapes and sizes consistent with the training data inferred from an F50 sand database. We then use a rigid contact dynamic simulator to pour the synthetic sand in a confined volume to form granular assemblies in a static equilibrium state with targeted distribution properties. To ensure third‐party validation, 50,000 synthetic sand grains and the 1542 real synchrotron microcomputed tomography (SMT) scans of the F50 sand, as well as the granular assemblies composed of synthetic sand grains are made available in an open‐source repository.

Vlassis, Nikolaos N.↗
DOE OSTI2024

Containers on Switches: A Cluster School Experience

Network switches, such as those from Arista and Mellanox, often have underutilized computational resources in the form of built-in processors and memory. By leveraging these untapped resources, we can optimize functionality and efficiency of computational cluster networks. Our research focuses on deploying containers directly onto these switches to execute various auxiliary tasks ranging from metric logging to system-wide management via post-boot configuration. By doing so, we can significantly enchance the capabilities of the cluster without the need for additional dedicated hardware. Our research involved five distinct scenarios where switch utilization could have a profound impact on HPC Clusters: run cloud-init services via link-local connection; configuring a Telegraf container to export metrics; deploying a caching proxy; creating a reconfigurable IPv6 DHCP/DNS provider for VLAN; and implementing a client detection with Magellan discovery. These scenarios were containerized with podman and docker, and tested both physically on the switch virtually on a QEMU VM both running SONiC OS. Testing and findings indicate that network switches can indeed be used for these scenarios. They offer a wide range of possibilities beyond these applications. They run as expected as containers on the switches, and although there were some minor issues, work-arounds were implemented. Overall, this is a positive result that can be further explored with more scenarios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Fostering Geothermal Machine Learning Success: Elevating Big Data Accessibility and Automated Data Standardization in the Geothermal Data Repository

The Department of Energy's (DOE) Geothermal Data Repository (GDR) has implemented improvements to both its data lakes and its data standards and automated data pipelines. The GDR data lakes have reduced storage and compute-related barriers to using large geothermal datasets, enabling these large datasets to be accessed by anyone with a modern computer and internet access. More recently, the GDR has been working to further reduce barriers through streamlining the data intake process, educating users on the process and requirements, and aiding users in accessing data from the data lakes. These improvements have augmented the quantity of datasets the GDR is able to accept into its data lakes and have enabled users who are new to cloud tools to access these datasets more easily, overall increasing the accessibility of big geothermal data for use in machine learning and other projects. In addition, the GDR now has built-in data standards and pipelines for drilling data, geospatial data, and distributed acoustic sensing (DAS) data. These standardization efforts aim to enhance the real-world applicability of geothermal machine learning outcomes by improving the quality of training data. Specifically, through standardizing high-value datasets, the GDR is reducing project-specific data curation requirements, thus allowing more time for actual research. By automating this process, the burden of standardization is lifted from the user, ultimately increasing the availability of standardized data.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗