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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

Idiomatic Correctness-Checking via Julienne in Fortran 2023

This paper presents a unified approach to unit testing and runtime assertion checking using Fortran 2023. The paper describes the support for our approach in the Julienne framework. Julienne leverages recent Fortran standards to implement object-oriented design patterns, support testing parallel programs, and implement functional programming patterns in order to craft idioms inspired by natural-language expressions. The presented idioms employ novel operators to write expressions that evaluate to a test-diagnosis object encapsulating two components: (1) the test outcome or assertion outcome and (2) an automatically generated diagnostic string. Two other novel aspects of the approach include (1) the ability to enforce assertions inside pure procedures and (2) the ability to output rich diagnostic information inside pure procedures during error termination when assertions fail. The latter capability mitigates against a reason that Fortran programmers commonly cite for not writing pure procedures: difficulty obtaining useful program output inside pure procedures when debugging code. This paper demonstrates how the adoption of the proposed idioms leads naturally to a unifying theme across two otherwise disparate technologies: unit testing and runtime assertion checking. Finally, this paper describes the usage of the Julienne testing framework for writing unit tests and assertions in the Matcha high-performance computing application and the Fiats deep learning library.

Rouson, Damian↗
DOE OSTI2025

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴× speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously—previously impossible with conventional tools—while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2024

Characterizing Supernovae Neutrinos in MARLEY

This summer I worked on characterizing the uncertainties in neutrino-argon interactions due to the optical model potential. Functionally, this was a great deal of new experience coding in C++. I wrote a script using MARLEY(Gardiner 2019) to compute both the branching ratios and exclusive cross sections for a whole host of different decay processes from the unstable Potassium nucleus created by a v+Ar charged current interaction. These decays were computed through MARLEY, governed by a global parametrization of the Optical Model potential(Koning-Delaroche 2003). Helpfully, Pruitt+ 2023 provided public supplemental material outlining 400 separate "universes" for the optical model potential parameters. These "universes" represent uncertainties on the optical potential itself, and I wrote code to incorporate them into the MARLEY framework and quantify their impact on the predictions of neutrino-argon cross sections. This stands as the first computation of nuclear de-excitation systematic errors on cross sections in this energy band for v+Ar interactions, a critical step to understanding the science we can do with DUNE in the tens-of-MeV band.

Abu El-Haj, Luca↗
DOE OSTI2025

Standardized nomenclature for photovoltaic connectors

Photovoltaic (PV) systems rely on discrete connectors for the efficient and safe flow of power from module to module and from strings to combiner boxes and inverters. Despite their functional importance, no common nomenclature for PV connectors currently exists, resulting in confusion and miscommunication. Misunderstood terms like "MC4 compatible", "cross-mating", "intermating", "female", and "male" can lead to installation and maintenance errors and compromise system reliability. We believe a standardized terminology will reduce confusion, help support installation best practices, aid in maintenance and repair, inform next-generation designs, and provide a technical basis for improved codes and standards. To that end, we are proposing a standardized glossary for 4 mm PV connectors (the most common type of connector used in PV applications) based on, and validated by, a Sandia National Laboratories' investigation that included the following sources: 1) a comprehensive review of official documents from 20 connector manufacturers, including schematics, datasheets, installation manuals, and catalogs, as well as relevant patents; 2) two rounds of surveys distributed to stakeholders, including connector manufacturers, engineers, asset owners, test labs, and researchers; and 3) visual examination of 25 different models of 4 mm single-pole DC PV connectors to document variations in design and functionality. This work provides a foundation for establishing a clear and consistent terminology for PV connectors that will in turn enable progress toward greater reliability and collaboration across the industry.

14 SOLAR ENERGY↗
DOE OSTI2024

Massively parallel axisymmetric fluid model for streamer discharges

A highly parallelizable fluid plasma simulation tool based upon the first-order drift-diffusion equations is discussed. Atmospheric pressure plasmas have densities and gradients that require small element sizes in order to accurately simulate the plasm resulting in computational meshes on the order of millions to tens of millions of elements for realistic size plasma reactors. To enable simulations of this nature, parallel computing is required and must be optimized for the particular problem. Here, a finite-volume, electrostatic drift-diffusion implementation for low-temperature plasma is discussed. The implementation is built upon the Message Passing Interface (MPI) library in C++ using Object Oriented Programming. The underlying numerical method is outlined in detail and benchmarked against simple streamer formation from other streamer codes. Electron densities, electric field, and propagation speeds are compared with the reference case and show good agreement. Convergence studies are also performed showing a minimal space step of approximately 4 μm required to reduce relative error to below 1% during early streamer simulation times and even finer space steps are required for longer times. Additionally, strong and weak scaling of the implementation are studied and demonstrate the excellent performance behavior of the implementation up to 100 million elements on 1024 processors. Lastly, different advection schemes are compared for the simple streamer problem to analyze the influence of numerical diffusion on the resulting quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Impact of Systematic Modeling Uncertainties on Kilonova Property Estimation

The precise atomic structure and therefore the wavelength-dependent opacities of lanthanides are highly uncertain. This uncertainty introduces systematic errors in modeling transients like kilonovae and estimating key properties such as mass, characteristic velocity, and heavy metal content. Here, we quantify how atomic data from across the literature as well as choices of thermalization efficiency of r-process radioactive decay heating impact the light curve and spectra of kilonovae. Specifically, we analyze the spectra of a grid of models produced by the radiative transfer code Sedona that span the expected range of kilonova properties to identify regions with the highest systematic uncertainty. Our findings indicate that differences in atomic data have a substantial impact on estimates of lanthanide mass fraction, spanning approximately 1 order of magnitude for lanthanide-rich ejecta, and demonstrate the difficulty in precisely measuring the lanthanide fraction in lanthanide-poor ejecta. Mass estimates vary typically by 25%–40% for differing atomic data. Similarly, the choice of thermalization efficiency can affect mass estimates by 20%–50%. Observational properties such as color and decay rate are highly model dependent. Velocity estimation, when fitting solely based on the light curve, can have a typical error of ∼100%. Atomic data of light r-process elements can strongly affect blue emission. Even for well-observed events like GW170817, the total lanthanide production estimated using different atomic data sets can vary by a factor of ∼6.

Gravitational wave sources↗
DOE OSTI2024

Dynamic data-driven multiscale modeling for predicting the degradation of a 316L stainless steel nuclear cladding material

Here, we have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optimizing injection for the storage ring proton-EDM experiment

The proposed proton electric dipole moment (pEDM) experiment at Brookhaven National Laboratory (BNL), to be built inside the alternating gradient synchrotron (AGS) tunnel, aims to measure the proton’s electric dipole moment with a sensitivity of 10 −29 𝑒 cm. This paper presents the design of the injection line from the AGS booster to the pEDM storage ring, utilizing portions of the existing booster-to-AGS (BtA) transfer line. Building on the symmetric-hybrid lattice design [, Comprehensive symmetric-hybrid ring design for a proton-EDM experiment at below 10 −29 𝑒 cm, Phys. Rev. D 105, 032001 (2022)], our study emphasizes rigorous optics matching, detailed particle and spin tracking, and systematic error mitigation essential for achieving a target sensitivity of 10 −29 𝑒 cm. This design preserves the proton’s vertical spin orientation within ±20 mrad, a critical requirement for the pEDM measurement. Particle and spin tracking simulations using the ray-tracing code Zgoubi [F. Méot, Zgoubi users’ guide, Technical Report, Brookhaven National Laboratory (BNL), Relativistic Heavy Ion Collider (RHIC), Upton, NY, 2012] validate the design’s performance, demonstrating its feasibility for this precision experiment. The simulation results demonstrate that both clockwise (CW) and counterclockwise (CCW) injection lines meet the stringent beam envelope and polarization requirements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Codebase release r1.1 for SmoQyDEAC.jl

We introduce the SmoQyDEAC.jl package, a Julia implementation of the Differential Evolution Analytic Continuation (DEAC) algorithm [N. S. Nichols et al., Phys. Rev. E 106, 025312 (2022)] for analytically continuing noisy imaginary time correlation functions to the real frequency axis. Our implementation supports fermionic and bosonic correlation functions on either the imaginary time or Matsubara frequency axes, and treatment of the covariance error in the input data. This paper presents an overview of the DEAC algorithm and the features implemented in the SmoQyDEAC.jl package. It also provides detailed benchmarks of the package’s output against the popular maximum entropy and stochastic analytic continuation methods. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDEAC.jl or installed using the Julia package manager. The online documentation, including examples, can be accessed at https://smoqysuite.github.io/SmoQyDEAC.jl/stable/.

Neuhaus, James (ORCID:0000000169048510)↗
DOE OSTI2025

Schrödinger cat states of a nuclear spin qudit in silicon

High-dimensional quantum systems are a valuable resource for quantum information processing. They can be used to encode error-correctable logical qubits, which has been demonstrated using continuous-variable states in microwave cavities or the motional modes of trapped ions. For example, high-dimensional systems can be used to realize ‘Schrödinger cat’ states, which are superpositions of widely displaced coherent states that can be used to illustrate quantum effects at large scales. Recent proposals have suggested encoding qubits in high-spin atomic nuclei, which are finite-dimensional systems that can host hardware-efficient versions of continuous-variable codes. Here, in this study, we demonstrate the creation and manipulation of Schrödinger cat states using the spin-7/2 nucleus of an antimony atom embedded in a silicon nanoelectronic device. We use a multi-frequency control scheme to produce spin rotations that preserve the symmetry of the qudit, and we constitute logical Pauli operations for qubits encoded in the Schrödinger cat states. Our work demonstrates the ability to prepare and control non-classical resource states, which is a prerequisite for applications in quantum information processing and quantum error correction, using our scalable, manufacturable semiconductor platform.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

AutoSourceID-Classifier: Star-galaxy classification using a convolutional neural network with spatial information

Aims.Traditional star-galaxy classification techniques often rely on feature estimation from catalogs, a process susceptible to introducing inaccuracies, thereby potentially jeopardizing the classification’s reliability. Certain galaxies, especially those not manifesting as extended sources, can be misclassified when their shape parameters and flux solely drive the inference. We aim to create a robust and accurate classification network for identifying stars and galaxies directly from astronomical images. Methods.The AutoSourceID-Classifier (ASID-C) algorithm developed for this work uses 32x32 pixel single filter band source cutouts generated by the previously developed AutoSourceID-Light (ASID-L) code. By leveraging convolutional neural networks (CNN) and additional information about the source position within the full-field image, ASID-C aims to accurately classify all stars and galaxies within a survey. Subsequently, we employed a modified Platt scaling calibration for the output of the CNN, ensuring that the derived probabilities were effectively calibrated, delivering precise and reliable results. Results.We show that ASID-C, trained on MeerLICHT telescope images and using the Dark Energy Camera Legacy Survey (DECaLS) morphological classification, is a robust classifier and outperforms similar codes such as SourceExtractor. To facilitate a rigorous comparison, we also trained an eXtreme Gradient Boosting (XGBoost) model on tabular features extracted by SourceExtractor. While this XGBoost model approaches ASID-C in performance metrics, it does not offer the computational efficiency and reduced error propagation inherent in ASID-C’s direct image-based classification approach. ASID-C excels in low signal-to-noise ratio and crowded scenarios, potentially aiding in transient host identification and advancing deep-sky astronomy.

Astronomy & Astrophysics↗
DOE OSTI2024

Implementation of new mixture rules has a substantial impact on combustion predictions for H 2 and NH 3

Complex-forming reactions comprise a substantial fraction of all important combustion reactions and are central to combustion behavior. Despite being often called “pressure-dependent” reactions, their rate constants depend on not only the pressure but also the composition. While modern combustion codes allow arbitrarily high accuracy in treating pressure dependence, recent work has consistently demonstrated dramatic failures of essentially all available treatments of mixture dependence. In situations where mixture dependence is treated at all, it is inevitably treated through specification of pressure-dependent rate constants for a set of pure bath gases, which are then combined to estimate the rate constant in a mixture via a “mixture rule.” While there had been a generally unquestioning confidence in these mixture rules, they had, in reality, been scarcely tested until the last decade, when comparisons against master equation calculations revealed order-of-magnitude errors for important pressure-dependent reactions. New mixture rules, based on the reduced pressure, have recently been proposed and shown to reproduce master equation calculations for broad classes of complex-forming reactions very accurately. Here, in this work, we present an implementation of one such new mixture rule (“LMR-R”) in Cantera and then use it to enable simulations that use new high-accuracy ab initio data for individual bath gases (for the first time, since codes previously could not accommodate the complex bath gas dependence). Demonstrations focus on combustion of H 2 and NH 3 , where (1) high-accuracy ab initio data are available and (2) the impact is expected to be large due to the high fractions of efficient colliders (e.g., H 2 O and NH 3 ) in the burned and unburned gases. Indeed, we find the impact of this treatment to be substantial and may explain previous modeling difficulties for these important carbon-free fuels, particularly for NH 3 , whose extraordinarily high third-body efficiency (~20) is often omitted from kinetic models.

Ammonia↗
DOE OSTI2025

Simulations of saturated MHD activity in the HBT-EP tokamak

The NIMROD code is used to perform simulations of MHD activity in the HBT-EP tokamak, including the effect of a resistive wall. Linear simulations are conducted to scan current and pressure profiles to establish self-consistent baseline equilibria that result in MHD instabilities with low error between experimental diagnostics and synthetic equivalents. A family of such equilibria is found with relatively peaked current and pressure profiles. Nonlinear simulations are performed using the optimal equilibrium, which is linearly unstable to a Resistive Wall Mode—stable in the ideal wall limit and with an Alfvénic growth rate in the no-wall limit. Using resistive wall boundary conditions, nonlinear Hall MHD simulations yield a rotating, saturated n=1 mode similar to the type observed experimentally in HBT-EP discharges. An n=1 mode around the q=2 surface mediates a localized axisymmetric perturbation that flattens the plasma current from a linearly unstable state to a 3D, rotating, stable state. During the saturated period, periodic changes in inter-diagnostic phase lag allow for qualitative estimations of effective, macroscopic transport coefficients used in MHD closure models and could be extended to model post-disruption MHD structure rotation after thermal quenches seen in HBT-EP.

Arnold, David A. (ORCID:0009000059535761)↗
DOE OSTI2026

Simulation budgeting for hybrid effective field theories

In this work, we forecast the number of, and requirements on, N-body simulations needed to train hybrid effective field theory (HEFT) emulators for a range of use cases, using a hybrid of HMcode and perturbation theory as a surrogate model. Our accuracy goals, determined with careful consideration of statistical and systematic uncertainties, are 1% accurate in the high-likelihood range of cosmological parameters, and 2% accurate over a broader parameter space volume for k < 1 h Mpc -1 and z < 3. Focusing in part on the 8-parameter w 0 w a CDM+ m ν cosmological model, we find that < 225 simulations are required to meet our error goals over our wide parameter space, including models with rapidly evolving dark energy, given our simulation and emulator recommendations. For a more restricted parameter space volume, as few as 80 simulations are sufficient. We additionally present simulation forecasts for example use cases, and make the code used in our analyses publicly available. These results offer practical guidance for efficient emulator design and simulation budgeting in future cosmological analyses.

cosmological parameters from LSS↗
DOE OSTI2025

Code Coverage Status of the ARC code GAMSRC

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. GAMSOR serves as procedure to obtain the neutron and gamma power distribution information in the ARC code system. GAMSOR is a specially modified version of DIF3D (dif3d.x becomes dif3d_gamsor.x). After some work, it was determined that carrying out software on GAMSOR was impractical and would not fit well with commercial grade dedication. GAMSRC was written in the last decade to replace GAMSOR such that the user can rely soley upon the verified DIF3D (dif3d.x) code and GAMSRC to obtain the neutron and gamma power distribution information. GAMSRC is also fully verified and ready for commercial grade dedication. In the coming years, GAMSOR will be deprecated and GAMSRC will fully take over in the ARC code system. This document identifies the set of test problems used to assess the code coverage for GAMSRC. The goal is to document what parts of the existing GAMSRC code are touched by the set of test problems and which are not. The code coverage analysis of GAMSRC was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of GAMSRC. The code coverage tables are given for each submodule of GAMSRC. Because GAMSRC links to modules in DIF3D, some details on coverage changes to the DIF3D lined files is provided. As will be seen, most of the uncovered parts/files can be ignored because they are either for error message and debugging output or obviously not needed by GAMSRC today.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Changes to virus taxonomy, the international code of virus classification and nomenclature, and the ICTV statutes ratified by the International Committee on Taxonomy of Viruses (2025)

Abstract The 56th meeting of the Executive Committee (EC) of the International Committee on Taxonomy of Viruses (ICTV) was held in Bari, Italy, in July/August, 2024, and 115 submitted taxonomy proposals were reviewed. A total of 112 were subsequently ratified by the ICTV membership. An additional 9 error correction proposals were also approved in August 2025. This article lists the taxonomy proposals that have now been incorporated into release 40 version v2 of the Master Species List ( https://ictv.global/msl ), the Virus Metadata Resource ( https://ictv.global/vmr ), and associated ICTV databases. In addition to the assignments of 1,563 new virus species, 243genera, 55 families, 11 orders, and 8 classes, there were substantial additions to higher taxonomic ranks. These include the creation of a new realm ( Singelaviria ), which is based on the recognition of a separate evolutionary origin for the hallmark capsid genes of members of the kingdom Helvetiavirae. These express capsid proteins forming a single jelly-roll fold that is structurally and evolutionarily distinct from those of members of the family Bamfordvirae , assigned to the realm Varidnaviria . Furthermore, the realm Varidnaviria underwent a major reorganization, including the addition of a new kingdom, Abadenavirae . Another notable change was the classification of the vertebrate-infecting single-stranded DNA anellovirids into a new phylum Commensaviricota (kingdom Shotokuvirae , realm Monodnaviria ). Archaeal viruses infecting the hyperthermophilic Archaeoglobi were assigned to a new phylum Calorviricota , in the kingdom Trapavirae (realm Monodnaviria ), whereas RNA viruses infecting hyperthermophilic bacteria were classified into a new phylum Artimaviricota (realm Riboviria ). In recognition of his extensive and valuable contributions to virus taxonomic developments in Study Groups and over the period of his EC membership, Stuart Siddell was honoured as a new life member of the ICTV. The ICTV has created a new strategy for disseminating information on taxonomy advances through annual open-access publication of citeable taxonomy proposal summaries from each ICTV Subcommittee. A collective total of 354 co-authors of the seven summaries were drawn from members of each Subcommittee, the EC, and a very large number of contributors from the wider virology community.

Simmonds, Peter (ORCID:0000000279644700)↗
DOE OSTI2024

Gravitational waves from binary neutron star mergers with a spectral equation of state

In numerical simulations of binary neutron star systems, the equation of state of the dense neutron star matter is an important factor in determining both the physical realism and the numerical accuracy of the simulations. Some equations of state used in simulations are C 2 or smoother in the pressure/density relationship function, such as a polytropic equation of state, but may not have the flexibility to model stars or remnants of different masses while keeping their radii within known astrophysical constraints. Other equations of state, such as tabular or piece-wise polytropic, may be flexible enough to model additional physics and multiple stars' masses and radii within known constraints, but are not as smooth, resulting in additional numerical error. We will study in this paper a recently developed family of equation of state, using a spectral expansion with sufficient free parameters to allow for a larger flexibility than current polytropic equations of state, and with sufficient smoothness to reduce numerical errors compared to tabulated or piece-wise polytropic equations of state. We perform simulations at three mass ratios with a common chirp mass, using two distinct spectral equations of state, and at multiple numerical resolutions. We evaluate the gravitational waves produced from these simulations, comparing the phase error between resolutions and equations of state, as well as with respect to analytical models. From our simulations we estimate that the phase difference at merger for binaries with a dimensionless weighted tidal deformability difference greater than Δ$\tilde{Λ}$=55 can be captured by the SpEC code for these equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A tutorial review of machine learning-based model predictive control methods

Abstract This tutorial review provides a comprehensive overview of machine learning (ML)-based model predictive control (MPC) methods, covering both theoretical and practical aspects. It provides a theoretical analysis of closed-loop stability based on the generalization error of ML models and addresses practical challenges such as data scarcity, data quality, the curse of dimensionality, model uncertainty, computational efficiency, and safety from both modeling and control perspectives. The application of these methods is demonstrated using a nonlinear chemical process example, with open-source code available on GitHub. The paper concludes with a discussion on future research directions in ML-based MPC.

Wu, Zhe [Department of Chemical and Biomolecular E↗