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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A high-order numerical algorithm for DNS of low-Mach-number reactive flows with detailed chemistry and quasi-spectral accuracy

A novel and efficient algorithm is presented in this paper to deal with DNS of turbulent reacting flows under the low-Mach-number assumption, with detailed chemistry and a quasi-spectral accuracy. The temporal integration of the equations relies on an operating-split strategy, where chemical reactions are solved implicitly with a stiff solver and the convection-diffusion operators are solved with a Runge-Kutta-Chebyshev method. The spatial discretisation is performed with high-order compact schemes, and a FFT based constant-coefficient spectral solver is employed to solve a variable-coefficient Poisson equation. The numerical implementation takes advantage of the 2DECOMP&FFT libraries developed by, which are based on a pencil decomposition method of the domain and are proven to be computationally very efficient. An enhanced pressure-correction method is proposed to speed up the achievement of machine precision accuracy. It is demonstrated that a second-order accuracy is reached in time, while the spatial accuracy ranges from fourth-order to sixth-order depending on the set of imposed boundary conditions. In conclusion, the software developed to implement the present algorithm is called HOLOMAC, and its numerical efficiency opens the way to deal with DNS of reacting flows to understand complex turbulent and chemical phenomena in flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Investigation of multiferroic behavior on flakes-like BiFeO{sub 3}

In present work, multiferroic BiFeO{sub 3} was synthesized by hydrothermal route. The rhombohedral structure was confirmed X-ray diffraction pattern and data fitted with Reitveld refinement using Full-Prof software suite. SEM micrograph shows flake like morphology. Frequency and temperature dependence of dielectric constant and dielectric loss were studied and detected enhancement in dielectric constant. The magnetic measurement indicates antiferromagnetic nature of BFO. P-E curve shows ferroelectic hysteresis loop with remanent polarization (2Pr) 0.3518 µC/cm{sup 2}. The dielectric anomaly observed near T{sub N} can be assigned to magnetoelectric coupling which is useful in device application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Obstacles to Practical Digital Supply Chain Risk Management in the Energy Sector

Cyber supply chain risk management (C-SCRM) programs must consider operations that depend on the lifecycles of digital components such as hardware, firmware, software, and services. We integrate academic literature, historical incidents, and existing standards to identify obstacles faced by C-SCRM programs.

Business Process Management & Integration↗
DOE OSTI2016

Online 3D EPID-based dose verification: Proof of concept

Purpose: Delivery errors during radiotherapy may lead to medical harm and reduced life expectancy for patients. Such serious incidents can be avoided by performing dose verification online, i.e., while the patient is being irradiated, creating the possibility of halting the linac in case of a large overdosage or underdosage. The offline EPID-based 3D in vivo dosimetry system clinically employed at our institute is in principle suited for online treatment verification, provided the system is able to complete 3D dose reconstruction and verification within 420 ms, the present acquisition time of a single EPID frame. It is the aim of this study to show that our EPID-based dosimetry system can be made fast enough to achieve online 3D in vivo dose verification. Methods: The current dose verification system was sped up in two ways. First, a new software package was developed to perform all computations that are not dependent on portal image acquisition separately, thus removing the need for doing these calculations in real time. Second, the 3D dose reconstruction algorithm was sped up via a new, multithreaded implementation. Dose verification was implemented by comparing planned with reconstructed 3D dose distributions delivered to two regions in a patient: the target volume and the nontarget volume receiving at least 10 cGy. In both volumes, the mean dose is compared, while in the nontarget volume, the near-maximum dose (D2) is compared as well. The real-time dosimetry system was tested by irradiating an anthropomorphic phantom with three VMAT plans: a 6 MV head-and-neck treatment plan, a 10 MV rectum treatment plan, and a 10 MV prostate treatment plan. In all plans, two types of serious delivery errors were introduced. The functionality of automatically halting the linac was also implemented and tested. Results: The precomputation time per treatment was ∼180 s/treatment arc, depending on gantry angle resolution. The complete processing of a single portal frame, including dose verification, took 266 ± 11 ms on a dual octocore Intel Xeon E5-2630 CPU running at 2.40 GHz. The introduced delivery errors were detected after 5–10 s irradiation time. Conclusions: A prototype online 3D dose verification tool using portal imaging has been developed and successfully tested for two different kinds of gross delivery errors. Thus, online 3D dose verification has been technologically achieved.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

DUNE Software and Computing Research and Development

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy toward the implementation of this leading-edge, large-scale science project. The ambitious physics program of Phase I and Phase II of DUNE is dependent upon deployment and utilization of significant computing resources, and successful research and development of software (both infrastructure and algorithmic) in order to achieve these scientific goals. This submission discusses the computing resources projections, infrastructure support, and software development needed for DUNE during the coming decades as an input to the European Strategy for Particle Physics Update for 2026. The DUNE collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This submission to the 'Computing' stream focuses on DUNE software and computing. Additional inputs related to the DUNE science program, DUNE detector technologies and R&D, and European contributions to Fermilab accelerator upgrades and facilities for the DUNE experiment, are also being submitted to other streams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Performance-Aligned LLMs for Generating Fast HPC Code

Optimizing scientific software is a difficult task because codebases are often large and complex, and performance can depend upon several factors including the algorithm, its implementation, and hardware among others. Causes of poor performance can originate from disparate sources and be difficult to diagnose. Recent years have seen a multitude of work that use large language models (LLMs) to assist in software development tasks. However, these tools are trained to model the distribution of code as text, and are not specifically designed to understand performance aspects of code. In this work, we introduce a reinforcement learning based methodology to align the outputs of code LLMs with performance. This allows us to build upon the current code modeling capabilities of LLMs and extend them to generate better performing code. Here, we demonstrate that our fine-tuned model improves the expected speedup of generated code over base models for a set of benchmark tasks from 0.9 to 1.6 for serial code and 1.9 to 4.5 for OpenMP parallel code.

Computer science↗
DOE OSTI2020

Magnetic Microcalorimeter (MMC) Gamma-Ray Detectors with Ultra-High Energy Resolution. Comprehensive Technology Readiness Assessment

Magnetic Microcalorimeter (MMC) gamma ray detectors have demonstrated very high energy resolution of 38 eV FWHM for gamma ray energies below 100 keV. This is an order or magnitude better than conventional HPGe detector and can remove most line-overlap problems in NDA by gamma spectroscopy below ~130 keV. Unlike superconducting transition edge sensors (TESs), MMCs have a reproducible and almost perfectly linear response, which greatly simplifies adding spectra from different detector pixels and reduces systematic errors in quantitative assays. The instrument is currently at TRL-5 but could advance to TRL-6 by improving the signal processing software and using the system for the quantitative analysis of a safeguards sample provided by e.g. the IAEA. Making MMC detectors commercially viable and used more widely then depends on making the technology more reliable, specifically by increasing the device uniformity and yield, and by developing commercial software. This situation is often only half-jokingly referred to as the “valley of death” and could be addressed though the SBIR program. Our collaborators at STAR Cryoelectronics LLC are well qualified to further advance MMC development, and XIA LLC is well-positioned to develop the data acquisition system and write the software for MMC readout. In addition, the advance to TRL-6 would be desirable to increase the visibility and showcase the value of MMC spectrometers, e.g. by placing one of them into the Safeguards Analytical Laboratory (SAL) at the IAEA, whose NDA experts have recently started to show interest in cryogenic detector technology. As a result of this LCP, we also now have an instrument at LLNL that we will use for various applications of MMCs in nuclear safeguards and science. We are confident that as the number of high-profile results increases, so will the interest in and commercial viability of this technology.

42 ENGINEERING↗
DOE OSTI2020

Magnetic Microcalorimeter (MMC) Gamma-Ray Detectors with Ultra-High Energy Resolution. Comprehensive Technology Readiness Assessment

Magnetic Microcalorimeter (MMC) gamma ray detectors have demonstrated very high energy resolution of 38 eV FWHM for gamma ray energies below 100 keV. This is an order or magnitude better than conventional HPGe detector and can remove most line-overlap problems in NDA by gamma spectroscopy below ~130 keV. Unlike superconducting transition edge sensors (TESs), MMCs have a reproducible and almost perfectly linear response, which greatly simplifies adding spectra from different detector pixels and reduces systematic errors in quantitative assays. The instrument is currently at TRL-5 but could advance to TRL-6 by improving the signal processing software and using the system for the quantitative analysis of a safeguards sample provided by e.g. the IAEA. Making MMC detectors commercially viable and used more widely then depends on making the technology more reliable, specifically by increasing the device uniformity and yield, and by developing commercial software. This situation is often only half-jokingly referred to as the “valley of death” and could be addressed though the SBIR program. Our collaborators at STAR Cryoelectronics LLC are well qualified to further advance MMC development, and XIA LLC is well-positioned to develop the data acquisition system and write the software for MMC readout. In addition, the advance to TRL-6 would be desirable to increase the visibility and showcase the value of MMC spectrometers, e.g. by placing one of them into the Safeguards Analytical Laboratory (SAL) at the IAEA, whose NDA experts have recently started to show interest in cryogenic detector technology. As a result of this LCP, we also now have an instrument at LLNL that we will use for various applications of MMCs in nuclear safeguards and science. We are confident that as the number of high-profile results increases, so will the interest in and commercial viability of this technology.

42 ENGINEERING↗
DOE OSTI2022

How to calculate the rate constants for nonradiative transitions between the M S components of spin multiplets?

Predicting the rates of spin-dependent processes characterized by nonradiative transitions between electronic states with different spin multiplicities is important for understanding the mechanisms of many photochemical and catalytic reactions. To calculate these rates, it is necessary to define the spin state representation and the couplings between these states that drives the interstate transitions. In this work, we describe three different approaches to calculating the spin-orbit coupling (SOC), transition probabilities, and rate constants between the MS components of the electronic states with different spin multiplicities. We implemented these approaches in our nonadiabatic statistical theory (NAST) software package, which predicts the transition probabilities and rate constants of spin-dependent processes using information obtained from electronic structure calculations. Here, we discuss the advantage and drawbacks of each approach and, as an example, calculate the rate constants for transitions between the spin states in the active site model of the protein rubredoxin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Residential (Secondary-Use) Energy Storage System with Modular Software and Hardware Power Electronic Interfaces

Secondary-use energy storage systems (ESS) are a potential low-cost energy storage system for the electric grid. These systems propose a low-cost solution to the challenge, what to do with electric vehicle batteries once EV end-of-life has been reached. However, the development of an ESS is complex by nature. Typically, the bidirectional power electronics conversion (PEC) system has hardware which includes power stages, auxiliary circuits, protection circuits, and the control interfaces all embedded and integrated as a system. This leads to interoperability challenges and vendor dependencies that increase balance of system costs. This paper proposes a modular approach of software and hardware interfaces to reduce the costs of an ESS.

Starke, Michael↗
DOE OSTI2024

Software-Defined Virtual Synchronous Condenser

Synchronous condensers (SCs) play important roles in integrating wind energy into relatively weak power grids. However, the design of SCs usually depends on specific application requirements and may not be adaptive enough to the frequently-changing grid conditions caused by the transition from conventional to renewable power generation. This paper devises a software-defined virtual synchronous condenser (SDViSC) method to address the challenges. Our contributions are fourfold: 1) design of a virtual synchronous condenser (ViSC) to enable full converter wind turbines to provide built-in SC functionalities; 2) engineering SDViSCs to transfer hardware-based ViSC controllers into software services, where a Tustin transformation-based software-defined control algorithm guarantees accurate tracking of fast dynamics under limited communication bandwidth; 3) a software-defined networking-enhanced SDViSC communication scheme to allow enhanced communication reliability and reduced communication bandwidth occupation; and 4) Prototype of SDViSC on our real-time, cyber-in-the-loop digital twin of large-wind-farm in an RTDS environment. Furthermore, extensive test results validate the excellent performance of SDViSC to support reliable and resilient operations of wind farms under various physical and cyber conditions.

17 WIND ENERGY↗
DOE OSTI2026

Constellation: The autonomous control and data acquisition system for dynamic experimental setups

The operation of instruments and detectors in laboratory or beamline environments presents a complex challenge, requiring stable operation of multiple concurrent devices, often controlled by separate hardware and software solutions. These environments frequently undergo modifications, such as the inclusion of different auxiliary devices depending on the experiment or facility, adding further complexity. The successful management of such dynamic configurations demands a flexible and robust system capable of controlling data acquisition, monitoring experimental setups, enabling seamless reconfiguration, and integrating new devices with limited effort. This paper presents Constellation, a flexible and network-distributed control and data acquisition software framework tailored to laboratory and beamline environments, that addresses the limitations of existing solutions. The framework is designed with a focus on extensibility, providing a streamlined interface for instrument integration. It supports efficient system setup via network discovery mechanisms, promotes stability through autonomous operational features, and provides comprehensive documentation and supporting tools for operators and application developers such as controllers and logging interfaces. At the core of the architectural design is the autonomy of the individual components, called satellites, which can make independent decisions about their operation and communicate these decisions to other components. This paper introduces the design principles and framework architecture of Constellation, presents the available graphical user interfaces, shares insights from initial successful deployments, and provides an outlook on future developments and applications.

Autonomy↗
DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

SoK: A Framework for and Analysis of Software Bill of Materials Tools

Modern software development has gradually become more complex, leveraging available open-source software and third party components. This practice has raised questions about the provenance, licensing, versioning and compliance of reused code and its dependencies. Furthermore, it is par ticularly important to review such code fragments and third party components for known-vulnerabilities before they are included in a software product. A Software Bill of Materials (SBoM) is a mechanism to achieve such an analysis, provid ing transparency and visibility into a software product to both the software developer and its respective consumer. An SBoM lists information and details about all the elements constituting a piece of software and can, therefore, be used to evaluate associated security risk. While the concept of SBoMs is growing in popularity, it is still fairly new to many organizations, causing them to potentially struggle with pro ducing and processing SBoMs and limiting their widespread adoption. In this work, we delve into the area of SBoMs and present the state-of-the-art SBoM tools, creating a framework for analysis and categorizing them based on a diverse set of features and functionalities. We are the first to provide a detailed analysis of 83 open-source SBoM tools along with a perspective on how a potential SBoM user can select a tool based on their specific requirements. Our work aims to help promote understanding of this domain, thereby encouraging and furthering its overall adoption. We additionally seek to pave a path for future work in this area by providing recommendations to tool developers and users, researchers, and standardizing organizations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Time-Dependent Failure Assessment of Ceramic Receivers

The outlet temperature targets for Gen 3 Concentrating Solar Power (CSP) systems pose a significant challenge to the structural reliability of high temperature metallic components, including those manufactured from nickel-based superalloys. Advanced ceramics present a potential solution due to their excellent high-temperature strength. However, accurate assessment of ceramic components requires an entirely different approach compared to metallic components. This paper describes the implementation of time-dependent reliability analysis of ceramic components in srlife – an open-source software package for estimating the life of high temperature CSP components. This new capability will allow high temperature CSP designers to make fair comparisons between competing metallic and ceramic designs and accurately assess the performance of different ceramic materials for CSP receivers and other components. The current version of the tool is available at https://github.com/Argonne-National-Laboratory/srlife.

Barua, Bipul (ORCID:0000000247184113)↗
DOE OSTI2025

Advanced Transmission Technologies – GETs and HPCs Session 2: Advanced Power Flow Control and Transmission Topology Optimization

The INL TADA GETs Cohort Session 2, held on November 7, 2025, conducted in collaboration with ScottMadden, focused on two core Advanced Transmission Technologies (ATTs): Advanced Power Flow Control (APFC) and Transmission Topology Optimization (TTO). These technologies are pivotal in enhancing grid flexibility, reliability, and cybersecurity resilience. APFC, particularly through modular FACTS devices like Modular Static Synchronous Series Compensators (M-SSSCs), enables dynamic voltage injection to reroute power flows. The session highlighted the deployment benefits of APFC, such as rapid installation, minimal civil works, and re-deployability. Regulatory drivers like FERC Order 2023 mandate the inclusion of Grid-Enhancing Technologies (GETs) in interconnection studies. Case studies from Central Hudson, CAISO, and National Grid (UK) demonstrated APFC’s effectiveness in congestion relief and cost savings. The session also addressed cybersecurity concerns, including firmware vulnerabilities, SCADA integration risks, and supply chain dependencies. Participants engaged in interactive exercises to rank cybersecurity and supply chain risks, emphasizing the need for robust digital assurance strategies. TTO involves software-based reconfiguration of transmission networks to optimize power flow without new infrastructure. The session showcased its operational value, with examples from SPP, PJM, and MISO showing significant congestion cost reductions. Cybersecurity vulnerabilities were discussed, particularly in API security and software supply chains, referencing incidents like SolarWinds and attacks on Danish utilities. Digital assurance exercises explored worst-case scenarios, attack paths, and mitigation responsibilities between vendors and utilities. Reliability challenges such as algorithm stability, vendor dependency, and operator trust were also examined. Cross-cutting themes emphasized the importance of digital assurance tools, including Software Bills of Materials (SBOMs) and hardware-in-loop testing. Human performance, training, and operational confidence were identified as critical enablers of technology adoption. The session concluded with a preview of Session 3, which will focus on High Performance Conductors (HPCs) and risk-based cybersecurity tools. Session 2 of 3.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

General Nonlinear Ferroelectric Model v. Beta

The purpose of this software is to function as a generalized ferroelectric material model. The material model is designed to work with existing finite element packages by providing updated information on material properties that are nonlinear and dependent on loading history. The two major nonlinear phenomena this model captures are domain-switching and phase transformation. The software itself does not contain potentially sensitive material information and instead provides a framework for different physical phenomena observed within ferroelectric materials. The model is calibrated to a specific ferroelectric material through input parameters provided by the user.

Dong, Wen↗