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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

Jupyter notebooks for analyzing transmission SAXS/WAXS from beamline 7.3.3 during operando membrane fouling experiments v1.0

This software consists of python-based Jupyter Notebooks for processing transmission x-ray scattering images collected at beamline 7.3.3 at the Advanced Light Source. The measurements considered in these analyses are collected during membrane fouling experiments, where contaminants in the water deposit on/attach to the membrane surface. This software is used to elucidate the mechanisms of membrane fouling that occur during these operando membrane fouling experiments, but the analyses provided in these scripts can be extended to other scientific cases.

Landsman, Matthew [Lawrence Berkeley National Labo↗
DOE OSTI2025

FY 2025 Multidimensional Data Correlation Platform: Unified Software Architecture for Advanced Materials and Manufacturing Technologies Data Management and Processing

The Advanced Materials and Manufacturing Technologies (AMMT) program continues to advance a data-driven approach to demonstrate the utility of additive manufacturing for fabricating components for nuclear applications. A key scientific goal is to leverage data to better understand manufacturing outcomes and thereby improve the performance, reliability, and lifespan of nuclear components. Ultimately, this effort supports the development of standards for certification and qualification of additively manufactured components, enabling broader industry adoption. In support of this objective, the AMMT program is building and deploying a data management platform to record, index, analyze, and make available the manufacturing data generated across the AMMT program. In FY 2023, the team conceptualized the architecture of the platform and, in FY 2024, deployed the first functional version at the Oak Ridge National Laboratory (ORNL) Manufacturing Demonstration Facility (MDF). In FY 2025, the platform was officially opened to all AMMT members. To enable this expansion, core modifications and enhancements were developed, including improvements to the user interface and workflows for data entry and retrieval. Most notably, robust security and access control mechanisms were implemented to protect data and manage information sharing. This effort featured a logging system, protected views, and controlled access mechanisms. This report documents these enhancements and the transition of the platform into program-wide use.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Facile Integration of Robots into Experimental Orchestration at Scientific User Facilities

Integration of robots into scientific user facilities, such as the National Synchrotron Light Source II, improves their efficiency and capacity. Many such facilities use the opensource Bluesky project for experimental control and orchestration. However, there remains an open challenge in deploying robotic solutions at these facilities that are reconfigurable, extensible, and compatible with pre-existing software infrastructure. Herein, we introduce a framework that uses the Robotic Operating System 2 (ROS2) and Bluesky to provide extensible robotic applications, while working under the operational constraints of a large-scale user facility. We demonstrated this framework by integrating a robotic arm to pick and place a sample holder at a beamline, recording a 90% repeatability rate. This provides the groundwork for further new robotics applications at large-scale scientific user facilities that depend on Bluesky.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Code for BALDR Study 07.04

SAND2024-11256O The Code for BALDR Study 07.04 software reproduces results from the BALDR study concerning "Multilabel Proportion Prediction and Out-of-Distribution Detection on Gamma Spectra of Short-Lived Fission Products." This code can reproduce a scientific study following the step numbers present in the file names. The scientific study uses synthetic and measured data to find the best model for the radioisotope proportion estimation task of interest and generates results. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Morrow, Tyler↗
DOE OSTI2024

AmpSuite

Seismic amplitudes offer vital information about explosion source characteristics, including discrimination and yield estimation. To take advantage of this, we developed an interactive Python package to measure, control data quality, generate broad area propagation models and perform discrimination and estimate yield. Propagation models are essential in support of transportable yield and broad area discrimination. The key benefit of this package will be its ability to continuously integrate data and new techniques. The AmpSuite framework will provide standardized, repeatable, and accurate model generation and characterization routines. The capability is crucial for monitoring agencies tasked with rapid and high-quality seismic event characterization. The AmpSuite software includes a series of independent modules to perform: • Direct Phase Amplitude Measurement and Storage • Coda Envelope Measurement and Storage • Data Quality Control • New Propagation Model Developments • Seismic Discrimination and Analysis • Yield Estimation and supporting utility software. The AmpSuite software provides comprehensive solutions for monitoring agencies seeking to optimize model generation and event analysis within a contemporary Python framework. Stakeholders (AFTAC) have begun to move towards the Python language for scientific analysis as a new workforce emerges.

Alfaro, Richard↗
DOE OSTI2025

Noise-aware circuit compilations for a continuously parameterized two-qubit gateset

State-of-the-art noisy-intermediate-scale quantum processors are currently implemented across a variety of hardware platforms, each with their own distinct gatesets. As such, circuit compilation should not only be aware of but also deeply connect to the native gateset and noise properties of each. Trapped-ion processors are one such platform that provides a gateset that can be continuously parameterized across both one- and two-qubit gates. Here we use the Quantum Scientific Computing Open User Testbed to study noise-aware compilations focused on continuously parameterized two-qubit 𝑍⁢𝑍 gates (based on the Mølmer-Sørensen interaction) using $\scriptsize{SUPERSTAQ}$, a quantum software platform for hardware-aware circuit compiler optimizations. We discuss the realization of 𝑍⁢𝑍 gates with arbitrary angle on the all-to-all connected trapped-ion system. Then we discuss a variety of different compiler optimizations that innately target these 𝑍⁢𝑍 gates and their noise properties. These optimizations include moving from a restricted maximally entangling gateset to a continuously parameterized one, swap mirroring to further reduce the total entangling angle of the operations, focusing the heaviest 𝑍⁢𝑍 angle participation on the best-performing gate pairs, and circuit approximation to remove the least impactful 𝑍⁢𝑍 gates. We demonstrate these compilation approaches on the hardware with randomized quantum volume circuits, observing the potential to realize a larger quantum volume as a result of these optimizations. Using differing yet complementary analysis techniques, we observe the distinct improvements in system performance provided by these noise-aware compilations and study the role of stochastic and coherent error channels for each compilation choice.

Noise↗
DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗
DOE OSTI2024

Evaluation of the EarthSHAB Stratospheric Solar Hot Air Balloon Flight Prediction Model Using Balloon Trajectory Data

Abstract The heliotrope is a solar balloon design which is constructed out of painter’s plastic, and the exterior is coated in charcoal powder. Darkening the plastic gives the balloon a high solar absorptance, which allows it to ascend into the lower stratosphere and float for hours at a time. The balloons have previously been used to lift scientific instruments into the stratosphere to study chemical explosions, earthquakes, and stratospheric aerosols. They have also been proposed as a platform for planetary exploration. Flight predictions are crucial to preflight planning to reduce safety risks and meet flight objectives. However, there exists a wide range of possible flight paths due to varying environmental conditions and solar balloon configurations. EarthSHAB is one such software that was designed to support flight planning using the weather forecasts and balloon properties to predict the flight path of a solar balloon. We compare EarthSHAB-simulated flight paths to a set of observed flight paths for the 3.5-m diameter heliotrope design called the “Cloudskimmer.” Using the criteria that the modeled paths must fall within 5% of the observations to be considered successful, we found that EarthSHAB successfully predicted the Cloudskimmer ascent rate and average float altitude 10% and 90% of the time, respectively. We also found that the average difference in the observed and predicted landing locations was 97 km and landing times were 54 ± 38 min. Significant deviations between the observed and predicted ascent rates and excursions at float were found to be associated with heavy payloads and convective cloud development, respectively. Significance Statement Solar balloons are used to lift scientific instruments into the lower stratosphere for hours at a time to study chemical explosions, earthquakes, stratospheric aerosols, and more. The flight paths of solar balloons can be difficult to predict due to variability in their design and surrounding environment. We evaluate the accuracy of EarthSHAB, a software that predicts the altitude profile and horizontal trajectory of a solar balloon using inputs such as the weather, balloon size, and balloon mass. Our results suggest that for the balloon design used in this study, EarthSHAB is best suited for modeling the behavior of balloons with lightweight payloads that do not fly within or directly above clouds.

Lien, Jessica M. [Sandia National Laboratories, Al↗
DOE OSTI2026

Fundamental Algorithmic Research for Quantum Computing (FAR‐QC) (Final report)

This document is the final technical report for the "Fundamental Algorithmic Research for Quantum Computing" (FAR-QC) project at Dartmouth College (PI: J. Whitfield, co-PI: L. Viola). It details the project's primary scientific accomplishments from 2019 to 2025, focusing on advances in quantum simulation algorithms, resource-efficient fermionic encodings, bosonic topology, and optimization methods for near-term quantum devices. The report also summarizes project impacts, including software development (Quiqbox.jl), workforce training, and a complete list of resulting publications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Dial

A key step in almost all scientific endeavors is answering the question: Given this data I already collected, what new data do I expect will yield the most useful information toward my scientific objective? The area of (sequential) experimental design has long been investigating answers to this question, but in recent years techniques from the machine learning subfield of active learning are increasingly applied. Researchers need a simple software tool for active learning applied to experimental design that can easily integrate into their existing workflows. This computer code, Dial, provides a microservice in ORNL's INTERSECT ecosystem for active learning applied to experimental design. By being part of the INTERSECT ecosystem, Dial is simple to integrate into any INTERSECT-based workflow. Dial provides multiple backend options, where a backend is an implementation of a specific active learning method. Users can select the backend that performs best for their application. Developers can also add new backends as needed. At its core, Dial receives a set of pre-existing measurements and input parameter bounds and then recommends one or more new sets of parameters to measure. Dial also includes interfaces to other microservices in the INTERSECT ecosystem so that it can be incorporated into INTERSECT campaigns. Dial provides a simple, yet powerful interface to convert automated INTERSECT workflows into autonomous workflows that adapt based on the results that are obtained. A shared microservice for active learning prevents duplicated effort by each application team implementing its own adaptive design of experiments tool.

Drane, Lance [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2026

Viskores: Integrating Parallel Scientific Visualization Research into Applications

Viskores is a scientific visualization library that is the primary deployment of such algorithms to the parallel accelerated processors of modern DOE supercomputers. In this paper, we review the capabilities provided by Viskores and how these capabilities are leveraged by other software in the high-performance computing ecosystem. We discuss the Viskores data representation and pay particular attention to array management. Through this array management we describe how data is adapted between Viskores and other software along with strategies for converting dynamic, polymorphic objects to static representations better suited to GPU processing. We conclude with several examples of Viskores integrating with high-performance software that is used in production today.

Moreland, Ken [ORNL] (ORCID:0000000270513288)↗
DOE OSTI2025

An open-access simulated earthquake ground-motion database for an M7 Hayward Fault earthquake in the San Francisco Bay Region

Comprehensive understanding of earthquake ground motions, particularly in the near-fault region of large-magnitude events, is limited by gaps in strong-motion data. This challenge is prominent in areas with high seismic hazard but infrequent large earthquakes where data is sparse and difficult to interpret. These data limitations lead to uncertainties in the development of site-specific ground motions, which are crucial for engineering risk assessments. To address these challenges, physics-based regional-scale ground-motion simulations have been developed. With the emergence of exaflop-scale computing ecosystems, it is now possible to simulate regional earthquake processes at unprecedented fidelity and generate the large number of fault rupture realizations necessary to characterize both intra- and inter-event ground-motion variability. This article introduces a new database of simulated earthquake ground motions, created for applications in earthquake engineering, earthquake planning, and emergency response. The inaugural version of the database features simulated ground motions for a magnitude 7 Hayward Fault earthquake in the San Francisco Bay Region (SFBR), using the EarthQuake SIMulation (EQSIM) simulation framework and the Graves–Pitarka kinematic rupture model. The aim is to provide high-fidelity, spatially dense, three-component motions generated on the Department of Energy’s (DOE) newest generation of graphics processing unit (GPU)-accelerated supercomputers. These motions are being made openly available to the engineering, scientific, and disaster planning communities. In addition, this work develops protocols for the efficient dissemination of these large data sets and emphasizes community engagement to build confidence in their application. This article discusses the methodology behind the data, underlying software verification and validation, scalable data management, and a user interface for data access. The goal is to facilitate widespread use and elicit expert feedback to maximize the utility and exploitation of simulated motions. While the initial focus is on the San Francisco Region, simulations for additional regions will be added as the DOE program progresses.

Simulated ground-motion database↗
DOE OSTI2024

Developing Multiphysics, Integrated, High-Fidelity, Massively Parallel Computational Capabilities for Fusion Applications Using MOOSE

As the need for fusion as a clean, sustainable, and abundant energy source grows internationally, so does the need for multiphysics, computational tools to model, study, and predict the complex interactions between plasma, materials, and engineering processes. These tools have a crucial role to play in solving scientific and engineering challenges and accelerating fusion energy deployment. To address these needs, modeling capabilities should enable massively parallel, multiphysics, fully integrated high-fidelity simulations of fusion systems. Additional attributes, such as being open source and modular while maintaining high software quality assurance standards will maximize impact by ensuring accessibility for all and wide acceptance, rapid expansion and development, as well as reliability, efficiency, and robustness. In this paper, we describe how the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, which has a track record of success in the fission space thanks to the attributes listed above, can be leveraged in the fusion energy field. We highlight key successes of the MOOSE application in the fission space and describe how MOOSE has been and is being applied to fusion applications in the United States---e.g., Tritium Migration Analysis Program, version 8 (TMAP8), MOOSE Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX)---and the United Kingdom---e.g., AURORA, Achlys, Apollo. These efforts aim to establish a suite of tools that can be further extended to accelerate fusion energy deployment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

GenAI4UQ: A software for forward and inverse uncertainty quantification using conditional generative AI

We introduce GenAI4UQ, a software package for forward and inverse uncertainty quantification in model calibration, parameter estimation, and ensemble forecasting. GenAI4UQ leverages a generative AI-based conditional modeling framework to address limitations of traditional inverse modeling techniques, such as Markov Chain Monte Carlo (MCMC) methods. By replacing computationally intensive iterative processes with a direct, learned mapping, GenAI4UQ enables efficient calibration of input parameters and generation of predictions directly from observations. The software supports rapid ensemble forecasting with robust uncertainty quantification while maintaining computational and storage efficiency. Built-in auto-tuning of hyperparameters simplifies model training, ensuring accessibility for users with varying expertise. Its versatile conditional generative framework is applicable across diverse scientific domains. While GenAI4UQ offers significant advantages in flexibility and efficiency, users should interpret its uncertainty estimates with caution in data-sparse scenarios, as the model may overestimate uncertainty—an effect common to all surrogate-based approaches including MCMC with surrogate models. Despite this, GenAI4UQ transforms inverse modeling by providing a fast, reliable, and user-friendly solution. It empowers researchers and practitioners to quickly estimate parameter distributions and generate model predictions for new observations, facilitating efficient decision-making and advancing the state of uncertainty quantification in computational modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Software Tools Ecosystem Project (STEP) Midyear Report CY2025

This document provides a technical project report for the first six months of 2025 for the Software Tools Ecosystem Project (STEP). The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities. Our challenges include the wide breadth of our stakeholders and rapidly evolving platform technology dependencies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Software Tools Ecosystem Project (STEP): CY2025 Annual Report

This document provides a technical project report for the Software Tools Ecosystem Project (STEP) during calendar year 2025. The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multi-Task with Procter and Gamble (CRADA No. NFE-10-02672)

The purpose of this Cooperative Research and Development Agreement (CRADA) between UT-Battelle, LLC (the “Contractor) and Procter & Gamble Company (the “Participant”) is the development of a research partnership to create new tools, tests and analytical methods to improve the performance, safety and/or environmental quality of chemicals, advanced materials, food products and manufacturing processes. The Participant operates in three global business units: Beauty, Health and Well-Being and Household Care. Some of its worldwide products include Head and Shoulders®, Pantene®, Gillette® razors and personal care products, Crest®, Dawn®, Tide®, Bounty®, Duracell® batteries; and Iams® pet food among others. At its core, however, the Participant is a science driven company. It supports one of the most robust industrial research and development (R&D) programs in the world. The Participant uses this rich foundation of science to drive innovation across all of its product lines. But the innovation process is not confined in-house The Participant pursues an “open innovation” policy, seeking partnerships with scientists and researchers in universities and national laboratories where it can contribute its extensive knowledge assets and collaborate to advance scientific understanding. The research under this multi-task CRADA was directed under the following general task areas and, throughout the duration of this CRADA the work statement was modified to match the needs of the Parties and the direction of the research. (1) Software modeling, simulation and development; (2) Manufacturing Technologies; (3) Supply Chain Optimization, (4) Advanced Materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Extreme-scale workflows: A perspective from the JLESC international community

The Joint Laboratory for Extreme-Scale Computing (JLESC) focuses on software challenges in high-performance computing systems to meet the needs of today’s science campaigns, which often require large resources, consist of multiple tasks, and generate vast amounts of data. In this context, extreme-scale workflows have been the key factor in enabling scientific discoveries by helping scientists automate the dependencies and data exchanges between workflow tasks, instead of managing those manually. Here, in this paper, we present representative extreme-scale workflows and feature workflow systems developed by JLESC participating institutions. We present lessons learned while developing these tools, alongside with the open challenges and future research directions in the field of extreme-scale workflows.

97 MATHEMATICS AND COMPUTING↗