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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Comparison of free vortex wake and blade element momentum results against large-eddy simulation results for highly flexible turbines under challenging inflow conditions

Abstract. Throughout wind energy development, there has been a push to increase wind turbine size due to the substantial economic benefits. However, increasing turbine size presents several challenges, both physically and computationally. Modeling large, highly flexible wind turbines requires highly accurate models to capture the complicated aeroelastic response due to large deflections and nonstraight blade geometries. Additionally, the development of floating offshore wind turbines requires modeling techniques that can predict large rotor and tower motion. Free vortex wake methods model such complex physics while remaining computationally tractable to perform key simulations necessary during the turbine design process. Recently, a free vortex wake model – cOnvecting LAgrangian Filaments (OLAF) – was added to the National Renewable Energy Laboratory's engineering tool OpenFAST to allow for the aerodynamic modeling of highly flexible turbines along with the aero-hydro-servo-elastic response capabilities of OpenFAST. In this work, free vortex wake and low-fidelity blade element momentum (BEM) results are compared to high-fidelity actuator-line computational fluid dynamics simulation results via the Simulator fOr Wind Farm Applications (SOWFA) method for a highly flexible downwind turbine for varying yaw misalignment, shear exponent, and turbulence intensity conditions. Through these comparisons, it was found that for all considered quantities of interest, SOWFA, OLAF, and BEM results compare well for steady inflow conditions with no yaw misalignment. For OLAF results, this strong agreement with the SOWFA results was consistent for all yaw misalignment values. The BEM results, however, deviated significantly more from the SOWFA results with increasing absolute yaw misalignment. Differences between OLAF and BEM results were dominated by the yaw misalignment angle, with varying shear exponent and turbulence intensity leading to more subtle differences. Overall, OLAF results were more consistent than BEM results when compared to SOWFA results under challenging inflow conditions.

17 WIND ENERGY↗
DOE OSTI2025

Real-time process monitoring and automated control for direct ink write 3D printing of frontally polymerizing thermosets

Additive manufacturing (AM) enables the fabrication of complex geometries, yet its application to thermosets remains limited by post-processing requirements. Frontal ring-opening metathesis polymerization (FROMP) offers a promising alternative, enabling energy-efficient, in situ curing of freestanding thermoset structures. This study presents a real-time process monitoring and automated control system for direct ink writing (DIW) of FROMP thermosets. By integrating thermochromic leuco dyes and computer vision, we enable real-time polymerization front tracking, allowing autonomous printing parameter adjustments for consistent geometries across resin formulations. The system’s accuracy was validated against manual tracking, demonstrating precise front velocity detection. Its adaptability was confirmed by printing freestanding mechanical springs with different resins, achieving consistent geometries and mechanical properties despite front velocity variations. These findings highlight the potential of automated DIW control for scalable, repeatable, and material-agnostic 3D printing of thermosets.

Mejia, Edgar Brian [Sandia National Laboratories (↗
DOE OSTI2022

A New Workflow of X-ray CT Image Processing and Data Analysis of Structural Features in Rock Using Open-Source Software

X-ray computed tomography (CT) images of rock specimens often contain artifacts which must be corrected before scientific analyses are performed. Here, we present a new workflow of automated image processing to utilize poor-quality X-ray CT scan images. The workflow runs on the open-source image analysis software and efficiently separates desired features from low-contrast scanned images. The new workflow is a two-step technique using contrast enhancement and automated feature segmentation to generate noise-free binary images. The results of binary images using the proposed workflow and using a conventional thresholding technique are analyzed to show the quality of the proposed method. The paper also presents a workflow of estimating the structural geometries of features in two and three dimensions. The results of the structural feature analyses and computational time were compared between the open-source (ImageJ) and commercial image analysis software (Bruker Computed Tomography Analyzer). The commercial software was more computationally efficient, but the task-specific macros in open-source software enabled the user-desired automation in image processing and data extraction of desired structural features of comparable quality.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Spectral Mesh-Free Quadrature for Planar Regions Bounded by Rational Parametric Curves

This article presents spectral, mesh-free, Green’s theorem-based numerical quadrature schemes for integrating functions over planar regions bounded by rational parametric curves. Our algorithm proceeds in two steps: (1) We first find intermediate quadrature rules for line integrals along the region’s boundary curves corresponding to Green’s theorem. (2) We then use a high-order quadrature rule to compute the numerical antiderivative of the integrand along a coordinate axis, which is used to evaluate the Green’s theorem line integral. We present two methods to compute the intermediate quadrature rule. The first is spectrally accurate (it converges faster than any algebraic order with respect to number of quadrature points) and is relatively easy to implement, but has no guarantee of polynomial exactness. The second guarantees exactness for polynomial integrands up to a pre-specified degree with an a priori-known number of quadrature points and retains the convergence properties of the first, but is slightly more complicated. The quadrature schemes have applications to computation of geometric moments, immersogeometric analysis, conservative field transfer between high-order meshes, and initialization of multi-material simulations with rational geometry. We compare the quadrature schemes produced using our method to other methods in the literature and show that they are much more efficient both in terms of number of quadrature points and computational time. We provide an open-source implementation of the algorithm in MATLAB.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

High-Accuracy Mesh-Free Quadrature for Trimmed Parametric Surfaces and Volumes

This work presents a high-accuracy, mesh-free, generalized Stokes theorem-based numerical quadrature scheme for integrating functions over trimmed parametric surfaces and volumes. The algorithm relies on two fundamental steps: (1) We iteratively reduce the dimensionality of integration using the generalized Stokes theorem to line integrals over trimming curves, and (2) we employ numerical antidifferentiation in the generalized Stokes theorem using high-order quadrature rules. Additionally, the scheme achieves exponential convergence up to trimming curve approximation error and has applications to computation of geometric moments, immersogeometric analysis, conservative field transfer between high-order curvilinear meshes, and initialization of multi-material simulations. We compare the quadrature scheme to commonly-used quadrature schemes in the literature and show that our scheme is much more efficient in terms of number of quadrature points used. We provide an open-source implementation of the scheme in MATLAB as part of QuaHOG, a software package for Quadrature of High-Order Geometries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Deep learning model for fast, science-based forecasting of fluid migration along faults in geologic carbon storage scenarios

Effective long-term geologic storage depends on robust site selection and credible, science-based forecasting of subsurface behavior to ensure storage integrity. For this work, we develop a deep learning–based reduced-order model (ROM) to quantify potential carbon dioxide (CO₂) and brine migration through geological faults. The ROM combines a Transformer model for binary classification and a Stacked Ensemble for regression, trained on a comprehensive dataset generated from 1400 physics-based reservoir simulations. Key geologic and operational parameters—including fault geometry, reservoir structure, and injection conditions—were systematically varied to capture a wide range of fluid migration scenarios. The ROM accurately predicts the onset of migration, cumulative migration volumes of both CO₂ and brine, and associated migration rates, as compared to an independent set of validation simulations, while significantly reducing computational cost compared to traditional simulation methods. Model performance was evaluated across diverse fault configurations, revealing that shallow reservoir geometry and fault angle are among the most influential factors governing migration behavior. Sensitivity analysis using SHapley Additive exPlanations (SHAP) provided interpretability, revealing distinct patterns in how geological and operational features drive transient versus cumulative migration outcomes. The ROM’s ability to rapidly simulate fault migration scenarios enables efficient sensitivity analyses, scenario evaluations, and decision support for site selection and monitoring design. This approach enhances the safety, scalability, and long-term operational performance of geologic carbon storage (GCS) systems by providing a robust, interpretable tool for predicting subsurface fluid migration and assessing fault-related migration potential.

42 ENGINEERING↗
DOE OSTI2025

Power Flow Geometry and Approximation

Here, the power flow equations are important in numerous power systems problems of practical interest which consider alternating current power flow (ACPF) physics. Perhaps the most well studied being the alternating current optimal power flow problem (ACOPF), seeking to optimize the operation of an electric power system. Due to their non-linearity, problems which include the power flow equations are typically challenging, particularly in optimization. Interestingly, the set of solutions to the power flow equations forms a smooth manifold. As a result, differential geometry can be used to describe and analyze this set of equations. This approach has proven effective in several engineering applications (e.g., solving ACOPF and analyzing the solution space boundary). Central to the success of this approach is an understanding of the power flow manifold's geometry. In this work, we develop the geometric and topological properties of this manifold using concepts from differential geometry. After demonstrating the convenience of this manifold's representation as a function's graph, computational methods are emphasized: we develop retractions, error bounds for linear approximation, and formulas for evaluating the Riemannian metric (including associated objects such as geodesics and the curvature tensor). Scalar curvature and the second fundamental form play a new role in quantifying the quality of linear approximations, like the popular direct current approximation. All functions are implemented in Julia and available in an online repository. Proofs are included for completeness.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

A CIERRA Gridded Product Climatology for LIS/OTD [Slides]

As a stepping-stone towards developing improved GLM-CIERRA grids, I am testing pixel matching techniques on the LIS/OTD data; The goal is to maintain accuracy while vastly improving computational efficiency; The end result will be standardized grids at the nominal resolution of each instrument (5 km for LIS, 10 km for OTD) that take into account the pixel geometry for each event that comprises a given flash

58 GEOSCIENCES↗
DOE OSTI2025

Accelerating detector simulations with Celeritas: profiling and performance optimizations

Celeritas is a GPU-optimized MC particle transport code designed to meet the growing computational demands of next-generation HEP experiments. It provides efficient simulation of EM physics processes in complex geometries with magnetic fields, detector hit scoring, and seamless integration into Geant4-driven applications to offload EM physics to GPUs. Recent efforts have focused on performance optimizations and expanding profiling capabilities. This paper presents some key advancements, including the integration of the Perfetto system profiling tool for detailed performance analysis and the development of track-sorting methods to improve computational efficiency.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Open giant magnons suspended between dual giant gravitons in $$ \mathcal{N} $$ = 4 SYM

We study classical solutions to the Nambu-Goto string onAdS 2 × S 1 and AdS 3 × S 1 corresponding to strings stretched between wrapped branes extending in AdS. The solutions are obtained by analytic continuation of giant magnon solutions, cut at the position of the branes. These solutions carry one or two SO(2 , 4) charges and a single SO(6) charge. We compute their energies and show their relation to $$ \frac{1}{2} $$ 1 2 -BPS geometries. Their relevance to the SL(2) sector of $$ \mathcal{N} $$ N = 4 SYM is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Here, we present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Gordon et al., we implement an exact evaluation of the overlap of singly-excited CIS/TDA electronic states at different nuclear geometries using a biorthogonal basis and (ii) we employ a unified protocol for choosing the correct phase for each adiabat at each geometry. For many-electron systems, the combination of these techniques significantly reduces the computational cost of integrating the electronic Schrodinger equation and imposes minimal overhead on top of the underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics for a hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states, where many electrons can be excited collectively and crossings are plentiful. Interestingly, we find that the high-lying, plasmon-like collective excitation spectrum changes with nuclear dynamics, highlighting the need to simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. In the future, the combination of methods presented here should help theorists build a mechanistic understanding of plasmon-assisted charge transfer and excitation energy relaxation processes near a nanoparticle or metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Crystal Structure and C–H Bond-Cleaving Reactivity of a Mononuclear Co IV –Dinitrate Complex

High-valent Fe IV =O intermediates with a terminal metal–oxo moiety are key oxidants in many enzymatic and synthetic C–H bond oxidation reactions. While generating stable metal–oxo species for late transition metals remains synthetically challenging, notably, a number of high-valent non-oxo–metal species of late transition metals have been recently described as strong oxidants that activate C–H bonds. In this work, we obtained an unprecedented mononuclear Co IV –dinitrate complex (2) upon one-electron oxidation of its Co(III) precursor supported by a tridentate dianionic N3 ligand. 2 was structurally characterized by X-ray crystallography, showing a square pyramidal geometry with two coordinated nitrate anions. Furthermore, characterization of 2 using combined spectroscopic and computational methods revealed that 2 is a low-spin (S = 1/2) Co(IV) species with the unpaired electron located on the cobalt d z2 orbital, which is well positioned for substrate oxidations. Indeed, while having a high thermal stability, 2 is able to cleave sp 3 C–H bonds up to 87 kcal/mol to afford rate constants and kinetic isotope effects (KIEs) of 2–6 that are comparable to other high-valent metal oxidants. The ability to oxidize strong C–H bonds has yet to be observed for Co IV –O and Co III =O species previously reported. Therefore, 2 represents the first high-valent Co(IV) species that is both structurally characterized by X-ray crystallography and capable of activating strong C–H bonds.

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

Cracking during pyrolysis of preceramic polymers within glass microtubes

Abstract Cracking of preceramic polymers during pyrolysis under highly‐constrained conditions is examined by X‐ray computed tomography of fine glass microtubes containing the pyrolyzing material. The microtubes represent model geometries that mimic the long channels between fibers during production of ceramic composites by precursor impregnation and pyrolysis. Complementary fracture mechanics analyses of interface cracking and crack kinking are used to glean insights into the conditions under which periodic alternating cracks form. A key finding is that alternating cracks are an inherent feature of constrained pyrolysis . This feature is attributable in large part to the high energy release rates for interface cracks to kink into the pyrolyzing material under the hydrostatic tension developed during pyrolysis. It also requires interfaces with toughness comparable to that of the pyrolyzing material, to prevent large‐scale interface separation. The results further indicate the need for small uniform spaces for pyrolysis within fiber preforms in order to produce networks of fine periodic pyrolysis cracks; these networks in turn facilitate impregnation and pyrolysis in subsequent processing cycles.

Larson, Natalie M.↗
DOE OSTI2023

MARBLES (Multi-scale Adaptively Refined Boltzmann LatticE Solver) [SWR-23-37]

MARBLES (Multi-scale Adaptively Refined Boltzmann LatticE Solver) is an open-source computational fluid dynamics package powered by the lattice Boltzmann equations and built on AMReX. In the lattice Boltzmann method, local collisions between meso-scale fictitious particles drive the governing equations which enables MARBLES to easily simulate flow around complex and/or moving geometry without the generation of a body-conforming mesh. Using AMReX data structures and operations ensures a high level of computational performance and parallel scaling on heterogenous architectures while also naturally supporting locally enhanced grid resolution and fidelity through automatic mesh refinement. New domains and problem definitions are easily specified through an input file with examples and guidance on all options and variables provided in the MARBLES documentation.

Henry de Frahan, Marc↗
DOE OSTI2022

Nuclide inventory characterization of EBR-II MOX fuel test pins

Characterization of 3 mixed oxide (MOX) fuel pins from the Experimental Breeder Reactor II (EBR-II) SPA-2/-2B experiment program was performed in support of the Advanced Reactor Experiments for Sodium Fast Reactor Fuels (ARES) joint project between Idaho National Laboratory (INL) and the Japan Atomic Energy Agency (JAEA). The characterization efforts were performed to enable transient testing in the Transient Reactor Test (TREAT) facility at INL and will include post irradiation examination (PIE) and other analyses. MOX fuel pins UW02009, 02011, and 06024 were historically irradiated from 1989 to 1994 for a total of 822.42 effective full power days (EFPDs) and peak burnup of approximately 14.3 at.% (atomic percent of heavy metal atoms, ∼134.4 GWd/t). They had since been placed in storage until a future use was identified. Characterization of the fission products and activation of each fuel pin was necessary to enable removal from storage and subsequent irradiation testing or PIE activities. The initial fuel pin geometry and composition were established using historical documentation. Irradiation history details were utilized to compute irradiated and decayed fuel pin masses, atomic densities, and activities. A pellet-wise axial neutron flux was also computed to assist in evaluation of the axial distribution of {sup 235}U and {sup 239}Pu, per pellet, within each of the test fuel pins. The results computed herein supported experiment design for advanced high-burnup MOX fuel designs under slow transient overpower (MOXTOP) conditions, which was Phase I of the ARES project. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Detailed Structural and Chemical Analysis of Amorphous Compounds in Superconducting Qubit Systems

With massive improvements in device coherence times and gate fidelity over the past two decades, superconducting quantum devices have emerged as a leading technology platform for next generation quantum computing. While many of these improvements have been driven through optimized device designs and geometries, the presence of defects, impurities, interfaces, and surfaces in the constituent materials continue to limit performance and present a critical barrier in achieving scalable quantum systems with long coherence times. As part of the Superconducting Quantum Materials and Systems (SQMS) center, we have applied state-of-the-art materials characterization techniques, such as scanning/transmission electron microscopy, secondary ion mass spectrometry, and atom probe tomography, to identify structural defects and chemical inhomogeneities in superconducting qubits. In this review, we discuss the findings of these efforts as they relate to the inherent surfaces, interfaces, impurities, and defects in superconducting qubits. Through this comprehensive investigation, we provide insight into possible sources of dissipation in these systems. Further, we supplement these findings with potential strategies for mitigating these undesired features in an effort to systematically and intelligently improve the coherence times of superconducting qubits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Exploring the Feasibility of INCONEL® ALLOY 740H® for Power Plant Headers: Integrating Machine Learning with Computational Fluid Dynamics (CFD)

This keynote presentation explores the behavior of headers—essential components of pipeline systems—using ANSYS simulation software and machine learning techniques. The study aims to predict the thermal and mechanical performance of headers under diverse conditions through both steady-state and transient simulations. We investigate critical parameters such as heat transfer coefficient, fluid velocity, and temperature to optimize header design. Conducted as part of a DOE project led by NCAT in collaboration with UNC Charlotte, this research encompasses multiple key topics. The initial section focuses on the behavior of header systems under steady-state conditions using ANSYS simulation. It underscores the importance of headers in industrial infrastructure, especially in the energy sector, and examines the implications of material selection and flow direction on heat transfer dynamics. Methodologically, we employ Computational Fluid Dynamics (CFD) analysis through ANSYS, detailing the development of models, material properties, geometry specifications, boundary conditions, and meshing strategies. Our simulations explore various operational parameters, including temperature and mass flow rates, crucial for predicting heat transfer coefficients and enhancing header design. Results from the study include parametric investigations into mesh sensitivity, viscosity model evaluations, and the effects of heat transfer locations, all validated against theoretical calculations. We conclude with insights on mesh optimization, the suitability of viscosity models, and recommendations for future research aimed at improving header system efficiency and sustainability in industrial applications.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Choosing Transport Events for Initiating Splitting and Rouletting

A study was performed to determine which transport events should be used to initiate a weight window lookup to achieve the best variance reduction performance. A weight window lookup potentially triggers particle splitting (in important regions of phase space) or rouletting (in unimportant regions), thereby optimizing computational effort. Potential initiating transport events include collisions (both pre- and post-collision), geometry surface crossings, traversing a mean-free path, and streaming across a weight window boundary. Permutations of these initiating events were tested on an urban model with background radiation sources and a spent fuel cask with a neutron dose mesh tally. Generally, all methods perform better with finer weight window meshes. Tracking on weight windows performs well for coarse weight window meshes, while a combination of splitting each mean-free path, geometric surface crossing, and before collisions performs well for fine weight window meshes.

42 ENGINEERING↗