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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Residual Stresses Affect Cell Fragment Movement

Predictive modeling tools such as the finite element method can be of tremendous help in assessing the reliability and long-term performance of photovoltaic modules. In order to obtain accurate results, the proper modeling of materials and manufacturing processes are of utmost importance. Module fabrication introduces thermo-mechanical stresses inside the module laminate, which need to be accounted for as residual stresses in finite element simulations. We found that cell fragment movement and crack opening displacements of fractured silicon cells within modules are affected by those residual stresses. Cell cracking remains a challenging topic in assessing the reliability and durability of damaged modules. Hence, accurately quantifying the separation and movement between cell fragments creates the foundation for establishing reliable lifetime and performance assessments of fractured silicon modules. Here, we present a modeling approach that uses upper and lower bounds to accurately account for the residual stresses introduced by the module lamination process. We designed a four-point flexure coupon test of a laminated, fractured silicon strip to validate our numerical results and found good agreement between our modeling methodology and the experimental data. Finally, we discuss the implications of the residual stresses on the normal crack opening and metallization wear-out of fractured silicon cells.

14 SOLAR ENERGY↗
DOE OSTI2023

Risk-Constrained Reinforcement Learning for Inverter-Dominated Power System Controls

Here, this paper develops a risk-aware controller for grid-forming inverters (GFMs) to minimize large frequency oscillations in GFM inverter-dominated power systems. To tackle the high variability from loads/renewables, we incorporate a mean-variance risk constraint into the classical linear quadratic regulator (LQR) formulation for this problem. The risk constraint aims to bound the time-averaged cost of state variability and thus can improve the worst-case performance for large disturbances. The resulting risk-constrained LQR problem is solved through the dual reformulation to a minimax problem, by using a reinforcement learning (RL) method termed as stochastic gradient-descent with max-oracle (SGDmax). In particular, the zero-order policy gradient (ZOPG) approach is used to simplify the gradient estimation using simulated system trajectories. Numerical tests conducted on the IEEE 68-bus system have validated the convergence of our proposed SGDmax for GFM model and corroborate the effectiveness of the risk constraint in improving the worst-case performance while reducing the variability of the overall control cost.

Frequency control↗
DOE OSTI2024

Considerations for Improving the Technoeconomic Viability of Heat Pipe Microreactors by Employing a Functional Containment Approach

The economic cost of a microreactor is being investigated by leveraging MARVEL cost information in conjunction with some simplified design and analysis activities to present a hypothetical, yet feasible, option for investigation. This bottom-up cost estimate for a hypothetical commercial microreactor will be used to provide guidance to the industry and research communities regarding where priorities should be set to improve the viability of broad microreactor deployment. To support the design and analysis activities required to present a feasible option, some understanding of maximum accidental radionuclide releases and consequences is needed to provide bounding estimates on containment or confinement systems for radionuclide retention. To estimate fission product barrier and retention performance, a gaussian plume dose and dispersion model is employed, with isotopic inventories being propagated between barriers assuming conservative fractional release rates. Demonstrably conservative meteorological assumptions are also assumed. Standard reference release rates are assumed where safety requirements could be easily and economically employed. Results are provided in units of total effective dose equivalent as a function of distance from the release (i.e., the reactor). Initial results indicate that the hypothetical microreactor will likely need to credit the fuel cladding and at least one other barrier, or combination of barriers, to ensure public health and safety as required during a postulated accident. This approach is referred to as “functional containment,” since no single barrier will be relied upon for satisfying regulatory requirements and fundamental safety functions for radionuclide retention. Finally, a set of barrier options are provided so that future economic analyses can select the most viable design path.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics

Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. Here we show that existing force fields that place all non-Coulomb forces on the Drude core and none on the shell inadvertently couple the dipole to non-Coulombic forces. This introduces errors where interactions with neutral particles can erroneously induce atomic polarization, leading to spurious polarizations in the absence of an electric field, exacerbating violations of equipartition in the employed Carr–Parinello scheme. A suitable symmetrization of the interaction potential that correctly splits the force between the Drude core and shell can correct this shortcoming, improving the stability and numerical performance of Drude oscillator-based simulations. The symmetrization procedure is straightforward and only requires the rescaling of a few force field parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Communication Lower Bounds and Optimal Algorithms for Symmetric Matrix Computations

In this article, we focus on the communication costs of three symmetric matrix computations: (i) multiplying a matrix with its transpose, known as a symmetric rank-k update (SYRK) (ii) adding the result of the multiplication of a matrix with the transpose of another matrix and the transpose of that result, known as a symmetric rank-2k update (SYR2K) (iii) performing matrix multiplication with a symmetric input matrix (SYMM). All three computations appear in the Level 3 Basic Linear Algebra Subroutines (BLAS) and have wide use in applications involving symmetric matrices. We establish communication lower bounds for these kernels using sequential and distributed-memory parallel computational models, and we show that our bounds are tight by presenting communication-optimal algorithms for each setting. Our lower bound proofs rely on applying a geometric inequality for symmetric computations and analytically solving constrained nonlinear optimization problems. As a result, the symmetric matrix and its corresponding computations are accessed and performed according to a triangular block partitioning scheme in the optimal algorithms.

Al Daas, Hussam [Rutherford Appleton Laboratory, D↗
DOE OSTI2022

Superior CO 2 /N 2 separation performance of highly branched Poly(1,3 dioxolane) plasticized by polyethylene glycol

With its high content of CO 2 -philic ether oxygen groups, poly(1,3-dioxolane) (PDXLA) has emerged as an attractive platform to achieve excellent CO 2 /N 2 separation properties for post-combustion carbon capture. Herein we demonstrate that the separation properties of PDXLA can be further enhanced by plasticizing with miscible polyethylene glycol (PEG)-based additives using an integrated experimentation and modeling approach. The effects of the chain end groups and loading level of the additives on the physical properties of the blends are thoroughly investigated, including glass transition temperature (T g ), fractional free volume, and gas transport properties, and the effects can be satisfactorily described using models available for homogeneous blends. Notably, a T g -integrated free volume model is adapted to successfully interpret the unified effect of the blend composition and temperature on gas diffusivity and permeability. A sample containing 45 mass% PEG dimethyl ether (PEGDME with a molecular mass of 240 g/mol) displays stable mixed-gas CO 2 permeability of 1540 Barrer and CO 2 /N 2 selectivity of 40 when challenged with a model flue gas at 60 °C, outperforming Robeson's 2008 upper bound. Elucidating how small plasticizers impact gas transport in homogeneous blends may unravel a facile way to design high-performance membranes for gas separations.

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

Clostridioides difficile Toxin A Remodels Membranes and Mediates DNA Entry Into Cells to Activate Toll-Like Receptor 9 Signaling

Background & Aims: Clostridioides difficile toxin A (TcdA) activates the innate immune response. TcdA co-purifies with DNA. Toll-like receptor 9 (TLR9) recognizes bacterial DNA to initiate inflammation. We investigated whether DNA bound to TcdA activates an inflammatory response in murine models of C difficile infection via activation of TLR9. Methods: We performed studies with human colonocytes and monocytes and macrophages from wild-type and TLR9 knockout mice incubated with TcdA or its antagonist (ODN TTAGGG) or transduced with vectors encoding TLR9 or small-interfering RNAs. Cytokine production was measured with enzyme-linked immunosorbent assay. We studied a transduction domain of TcdA (TcdA 57-80 ), which was predicted by machine learning to have cell-penetrating activity and confirmed by synchrotron small-angle X-ray scattering. Intestines of CD1 mice, C57BL6J mice, and mice that express a form of TLR9 that is not activated by CpG DNA were injected with TcdA, TLR9 antagonist, or both. Enterotoxicity was estimated based on loop weight to length ratios. A TLR9 antagonist was tested in mice infected with C difficile. We incubated human colon explants with an antagonist of TLR9 and measured TcdA-induced production of cytokines. Results: The TcdA 57-80 protein transduction domain had membrane remodeling activity that allowed TcdA to enter endosomes. TcdA-bound DNA entered human colonocytes. TLR9 was required for production of cytokines by cultured cells and in human colon explants incubated with TcdA. TLR9 was required in TcdA-induced mice intestinal secretions and in the survival of mice infected by C difficile. Even in a protease-rich environment, in which only fragments of TcdA exist, the TcdA 57-80 domain organized DNA into a geometrically ordered structure that activated TLR9. Conclusions: TcdA from C difficile can bind and organize bacterial DNA to activate TLR9. TcdA and TcdA fragments remodel membranes, which allows them to access endosomes and present bacterial DNA to and activate TLR9. Rather than inactivating the ability of DNA to bind TLR9, TcdA appears to chaperone and organize DNA into an inflammatory, spatially periodic structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Chiral interactions and superfluidity in the calcium isotopic chain

We perform ab initio calculations of three-point mass differences in the odd- and even-mass 39−49Ca isotopes to probe nuclear superfluidity via empirical neutron pairing gaps. We also quantify the sensitivity of those gaps to the parameters of the interaction at mean-field level. Recent studies employing accurate chiral nuclear interactions have found these gaps to be too small. We show that experimental values can be reproduced at mean-field level by substantially increasing the attraction of the singlet 𝑆 -wave two-nucleon contact interaction, but doing so induces an unphysical bound state of the dineutron. The sensitivity of these predictions to the full calibration of the nuclear interaction is then studied by performing Bayesian posterior sampling in a delta-full chiral effective field theory at third chiral order. We find that pairing gaps remain largely unaffected, leaving the explanation of nuclear superfluidity as a future task for improved many-body modeling and refined interactions at higher chiral orders.

Hagen, Gaute [ORNL] (ORCID:0000000160191687)↗
DOE OSTI2024

YOLO2U-Net: Detection-guided 3D instance segmentation for microscopy

Microscopy imaging techniques are instrumental for characterization and analysis of biological structures. As these techniques typically render 3D visualization of cells by stacking 2D projections, issues such as out-of-plane excitation and low resolution in the z-axis may pose challenges (even for human experts) to detect individual cells in 3D volumes as these non-overlapping cells may appear as overlapping. In this paper a comprehensive method for accurate 3D instance segmentation of cells in the brain tissue is introduced. The proposed method combines the 2D YOLO detection method with a multi-view fusion algorithm to construct a 3D localization of the cells. Next, the 3D bounding boxes along with the data volume are input to a 3D U-Net network that is designed to segment the primary cell in each 3D bounding box, and in turn, to carry out instance segmentation of cells in the entire volume. The promising performance of the proposed method is shown in comparison with current deep learning-based 3D instance segmentation methods.

3D instance segmentation↗
DOE OSTI2025

Creation of Self-Semi-Interpenetrating Network Structures in PIM-1 Membranes for Enhanced Physical Aging Resistance

A series of self-semi-interpenetrating network (ssIPN) thin films based on PIM-1 structure were developed by end-cross-linking telechelic PIM-1 oligomers end-capped with curable carboxylic acid groups to form model networks, which are penetrated by linear high-molecular-weight PIM-1 chains. ssIPN films with systematically varied network content ranging from 10 to 30 wt % were comprehensively examined on their microstructure and gas permeation properties. Fresh PIM-1 ssIPN films exhibited gas separation performances close to those of as-cast linear PIM-1, where the films closely followed the upper bound trade-off line, gaining as much selectivity as they lose gas permeability as the network content increases. This indicates that gas permeability is largely preserved despite cross-linking. Wide-angle X-ray scattering supported this observation, with peaks shifting toward lower d-spacing as oligomer content increased, suggesting tighter chain packing with higher cross-linkable oligomer loading. In physical aging studies over two months, all ssIPN films outperform linear PIM-1 for H 2 /CH 4 and O 2 /N 2 separations. Notably, the PIM-1 ssIPN with 10 wt % network content showed the best physical aging resistance, with negligible permeability loss even after one month. Finally, these findings highlight a promising macromolecular strategy for enhancing the physical aging resistance of microporous polymer membranes for gas separation.

PIM-1↗
DOE OSTI2025

Uncertainty quantification for misspecified machine learned interatomic potentials

The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now plausibly target quantitative predictions in a variety of settings, which has brought renewed interest in robust means to quantify uncertainties. In many practical settings where model complexity is constrained (e.g., due to performance considerations), misspecification — the inability of any one choice of model parameters to exactly match all training data — is a key contributor to errors that is often disregarded. Here, we employ a recent misspecification-aware regression technique to quantify parameter uncertainties, which is then propagated to a broad range of phase and defect properties in tungsten. The propagation is performed through both brute-force resampling and implicit Taylor expansion. The propagated misspecification uncertainties robustly quantify and bound errors on a broad range of material properties. We demonstrate application to recent foundational machine learning interatomic potentials, accurately predicting and bounding errors in MACE-MPA-0 energy predictions across the diverse materials project database.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The sweeper spectrometer for neutron invariant-mass spectroscopy at FRIB

Neutron invariant-mass spectroscopy (NIMS) is a key technique for studying unbound and weakly bound nuclei at the limits of stability. At the Facility for Rare Isotope Beams (FRIB), such measurements are performed using the Sweeper spectrometer, a large-gap, high-rigidity dipole system coupled to the MoNA-LISA neutron detector arrays. To meet the demands imposed by higher beam energies (>130 MeV/u) and the broad cocktail-beam selection available at FRIB, the spectrometer has recently been upgraded to improve particle-identification and detection performance. Upstream of the reaction target, a plastic scintillator with Silicon photomultiplier (SiPM) readout provides the global trigger and time reference, two parallel plate avalanche counters (PPACs) track the trajectories of incoming beam particles, and a silicon PIN detector measures the energy loss, ΔE, for charge (Z) identification. After the Sweeper magnet, the trajectories of the reaction products are tracked by two micro-pattern drift chambers (MPDCs), their charge (Z) is identified by a Frisch-grid ionization chamber (FG-IC), and their mass-to-charge ratio (A/Q) is deduced by time-of-flight measurement using a fast plastic scintillator read out by an array of photomultiplier tubes (PMTs). The detection system also incorporates the Modular Neutron Array (MoNA) for neutron detection and the CAESium-iodide scintillator ARray (CAESAR) for high-efficiency γ-ray measurements to enable full kinematic reconstruction. Performance was evaluated using a cocktail beam around 37 Al accelerated at E ≈ 130 MeV/u during the first FRIB campaign, demonstrating the readiness of the upgraded system for future studies of nuclei at and beyond the neutron drip line.

Particle identification methods↗
DOE OSTI2024

Direct propylene epoxidation via water activation over Pd-Pt electrocatalysts

Direct electrochemical propylene epoxidation by means of water-oxidation intermediates presents a sustainable alternative to existing routes that involve hazardous chlorine or peroxide reagents. Here, we report an oxidized palladium-platinum alloy catalyst (PdPtO x /C), which reaches a Faradaic efficiency of 66 ± 5% toward propylene epoxidation at 50 milliamperes per square centimeter at ambient temperature and pressure. Embedding platinum into the palladium oxide crystal structure stabilized oxidized platinum species, resulting in improved catalyst performance. The reaction kinetics suggest that epoxidation on PdPtO x /C proceeds through electrophilic attack by metal-bound peroxo intermediates. This work demonstrates an effective strategy for selective electrochemical oxygen-atom transfer from water, without mediators, for diverse oxygenation reactions.

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

Oak Ridge Response to Versatile Test Reactor Environmental Impact Statement Data Request

The Versatile Test Reactor (VTR) is a fast-spectrum test reactor being developed in the United States under the direction of the US Department of Energy Office of Nuclear Energy (DOE-NE). The VTR mission is to enable accelerated testing of advanced reactor fuels and materials required for advanced reactor technologies. The conceptual design of the 300 MWth sodium-cooled metallic-fueled pool-type fast reactor has been led by the US National Laboratories in collaboration with General Electric–Hitachi and Bechtel National, Inc. In support of the VTR project, DOE issued a Notice of Intent (NOI) in the Federal Register on August 5, 2019, announcing the intent to prepare an Environmental Impact Statement (EIS) in accordance with the National Environmental Policy Act (NEPA) and its implementing regulations. The EIS will evaluate alternatives for a versatile reactor–based fast-neutron source facility and associated facilities for the preparation, irradiation, and post-irradiation examination (PIE) of test/experimental fuels and materials. Specifically, the NOI identified two siting alternatives for the VTR reactor facility: Idaho National Laboratory (INL) or Oak Ridge National Laboratory (ORNL). In addition, the NOI also specified two siting alternatives for VTR fuel fabrication: INL and the Savannah River Site (SRS). This report provides information in response to data requests made to ORNL to fill in site-specific knowledge gaps to develop a high-quality EIS. The responses provided are not required to provide full details in every aspect; instead, they adequately bound possible environmental impacts or provide sufficient information to adequately assess likely environmental impacts. This work is being performed under a subcontract from INL to ORNL using DOE-NE funds and is directed by DOE-NE and DOE-ID. Leidos has been contracted by DOE-NE to write the VTR EIS, so most data requests have come from Leidos but were often routed through INL or DOE-ID. DOE-ID is overseeing the NEPA and EIS processes for the VTR project. Leidos will use the information provided in this report to inform the VTR EIS and will also cite this document to establish a clear, publicly available source of the information. Section 2 of this report briefly describes the proposed ORNL VTR Alternative and illustrates the location of the proposed site for the ORNL VTR Alternative. Sections 3 through 7 provide direct responses to data requests received by ORNL. These sections use a tabular format in which data requests are divided into separate items to be addressed; the items are numbered, the data requests are restated with more topical information included, and then the responses are provided. Initial data requests and follow-on requests for additional information (RAIs) are combined under the original data request fields. Finally, Section 8 presents summarized conclusions and describes future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Comparison of Fission Product Release Predictions using PARFUME with Results from the AGR-2 Irradiation Experiment

The PARFUME (PARticle FUel ModEl) code was used to predict fission product release from tristructural isotropic (TRISO) coated fuel particles and compacts during the second irradiation experiment (AGR-2) of the Advanced Gas Reactor Fuel Development and Qualification Program. The PARFUME model for the Advanced Gas reactor (AGR)GR-2 experiment used the fuel compact volume average temperature for each of the 560 days of irradiation to calculate the release of fission products of silver, cesium, and strontium from a representative particle for a select number of AGR -2 compacts. In addition, safety tests were performed on 15 compacts ranging from 1500 to 1800°C to determine fission product release at temperatures that bound reactor accident conditions. PARFUME was used to calculate the fission product release of silver, cesium, strontium, and krypton during these safety tests. Post-irradiation examination (PIE) measurements provided the data on release of fission products from the fuel compacts and fuel particles, and retention of fission products in the compacts outside the silicon carbide (SiC) layer. The predicted fraction release from PARFUME was then compared to PIE measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Composite electrodes and methods of making the same

Disclosed herein is a composite electrode comprising a charge-conducting material, a charge-providing material bound to the charge-conducting material, and a plurality of single-walled carbon nanotubes bound to a surface of the charge-providing material. High-capacity electroactive materials that assure high performance are a prerequisite for ubiquitous adoption of technologies that require high energy/power density lithium (Li)-ion batteries, such as smart Internet of Things (IoT) devices and electric vehicles (EVs). Improved electrode performance and lifetimes are desirable. The disclosed electrode can have a Coulombic efficiency of 99% or greater, and a stable capacity retention after 100 cycles or more. Also disclosed herein are methods of making a composite electrode.

Kwon, Yo-Han↗
DOE OSTI2025

SNoGloDe: A Structured Nonlinear Global Decomposition Solver

Large-scale optimization problems often require decomposition strategies and customized algorithms to achieve optimal solutions within a reasonable time. Building on the work of Cao and Zavala (2019) for solving nonlinear two-stage stochastic programs to global optimality, we implement and extend their approach. We generalize to optimization problems reformulated with a block-angular constraint structure (e.g., temporal decomposition). Our framework, written in Python using Pyomo, is highly customizable and enables parallel execution of the decomposition. SNoGloDe allows tailored branching strategies, lower bounding problems, and candidate generators to leverage problem-specific knowledge. To demonstrate effectiveness, we compare SNoGloDe’s performance with Gurobi on a temporally decomposed produced water case study.

algorithms↗
DOE OSTI2023

A Celestial route to AdS bulk locality

We prove a precise form of AdS bulk locality by deriving analytical two-sided bounds on bulk Wilson coefficients. Our bounds are on the Wilson coefficients themselves, rather than their ratios, as is typically found in the literature. Inspired by the Celestial amplitudes program in flat space, we perform a Celestial transform of the CFT Mellin amplitude of four identical scalars. Using the crossing symmetric dispersion relation (CSDR), we express the resulting amplitude in terms of crossing symmetric conformal partial waves. The partial waves satisy remarkable positivity properties which along with the unitarity of the CFT prove sufficient to derive the bounds. We then employ our methods in the limit of large AdS radius and recover known bounds on flat space Wilson coefficients and new bounds on their large radius corrections. We check that the planar Mellin amplitude of four stress-tensor multiplets in $\mathcal{N}$ = 4 SYM satisfies our bounds. Finally, using null constraints, we derive a form of low-spin dominance in AdS EFTs. We find that the low-spin dominance is strongest in flat space and weakens as we move away from flat space towards higher AdS curvature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗