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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 217 records · Page 12

PV Stormwater Management Research and Testing (PV-SMaRT) (Final Technical Report)

The objective of the Photovoltaic Stormwater Management Research and Testing (PV-SMaRT) project was to develop and disseminate research-based, solar-specific resources for estimating stormwater runoff at ground-mounted PV facilities and detail stormwater management and water quality best practices. The intended use of stormwater management and water quality best practices and stormwater runoff estimation resources is to reduce balance of system soft costs associated with stormwater infrastructure requirements and improve water quality through research-tested best practices. Currently, stormwater regulations and guidelines vary by jurisdiction and can lead to regulatory uncertainty and increased compliance costs for managing stormwater runoff at solar sites. To address these concerns, the NREL team and its partners (University of Minnesota, Great Plains Institute, and Fresh Energy) established and engaged an advisory Water Quality Task Force (WQTF); conducted field research on stormwater infiltration and runoff at five ground-mounted PV sites; validated a 3-D hydrologic model to predict water runoff and generate stormwater runoff coefficients for a range of site conditions and PV designs; developed a stormwater management and water quality best practices document; and engaged with local jurisdictions and other stakeholders to disseminate best practices, stormwater runoff coefficients, and other tools. Key outputs of this project were a PV-SMaRT Runoff Calculator developed by University of Minnesota, a webinar detailing project outcomes and how to use the PV-SMaRT runoff calculator, and a document on Best Practices for regulators and developers regarding stormwater runoff at PV sites.

14 SOLAR ENERGY↗

Repulsive black holes and higher-derivatives

In two-derivative theories of gravity coupled to matter, charged black holes are self-attractive at large distances, with the force vanishing at zero temperature. However, in the presence of massless scalar fields and four-derivative corrections, zero-temperature black holes no longer need to obey the no-force condition. In this paper, we show how to calculate the long-range force between such black holes. We develop an efficient method for computing the higher-derivative corrections to the scalar charges when the theory has a shift symmetry, and compute the resulting force in a variety of examples. We find that higher-derivative corrected black holes may be self-attractive or self-repulsive, depending on the value of the Wilson coefficients and the VEVs of scalar moduli. Indeed, we find black hole solutions which are both superextremal and self-attractive. Furthermore, we present examples where no choice of higher-derivative coefficients allows for self-repulsive black hole states in all directions in charge space. This suggests that, unlike the Weak Gravity Conjecture, which may be satisfied by the black hole spectrum alone, the Repulsive Force Conjecture requires additional constraints on the spectrum of charged particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Microstructure-Based Degradation Modeling in Solid Oxide Cells

The presentation is intended for a graduate class in Georgia Southern University taught by Dr. Hayri Sezer on electrochemistry, SOFC and Li ion battery. It summaries NETL's recent works on microstructure-based modeling of degradation in solid oxide cells. It covers the degradation mechanism of Ni coarsening, Ni migration and the build-up of oxygen partial pressure inside the electrolyte. The phase-field models developed for Ni coarsening and migration are reviewed and the results are compared to experiments in literature to examine different diffusion mechanisms (Ni self-diffusion, Ni(OH)2 diffusion in pores and Ni(OH) surface diffusion) and driving forces (Ni(OH)x concentration and Ni-YSZ contact angle change). It also demonstrates the developed model for oxygen partial pressure and shows that the predicted oxygen partial pressure can explain the Ni oxidation in the hydrogen electrode and crack growth on the electrolyte-oxygen electrode interface under certain operating conditions.

nickel coarsening↗

Millicharged Condensates on Earth

We demonstrate that long-ranged terrestrial electric fields can be used to exclude or discover ultralight bosonic particles with extremely small charge, beyond that probed by astrophysics. Bound condensates of scalar millicharged particles can be rapidly produced near electrostatic generators or in the atmosphere. If such particles directly couple to the photon, they quickly short out such electrical activity. Instead, for interactions mediated by a kinetically-mixed dark photon, the effects of this condensate are suppressed depending on the size of the kinetic mixing, but may still be directly detected with precision electromagnetic sensors. Analogous condensates can also develop in other theories involving new long-ranged forces, such as those coupled to baryon and lepton number.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Optimize the Autonomous Sensor Fish Device for Understanding Interactions of Aquatic Animals with Marine and Hydrokinetic and Hydro Systems (CRADA 476) Final Report

This project at the Pacific Northwest National Laboratory (PNNL) enhances our understanding of how aquatic life interacts with marine renewable energy (MRE) and hydropower systems through the development and testing of advanced sensor technology. The Marine Sensor Fish (MSF) and its smaller variants, the Sensor Fish Mini (SF Mini) and Flexible Sensor Fish (FSF), measure critical environmental stressors, such as shear forces, pressure changes, and strike impacts, that are essential for assessing the risks posed by energy devices, including tidal turbines, hydropower installations, and other MRE infrastructure. Rigorous field testing has shown that these tools are effective in capturing detailed data on turbulence, pressure variations, strike impacts, and other stressors near these devices, providing valuable insights into the conditions faced by aquatic species. Economically, these tools offer renewable energy developers a practical solution for streamlining environmental assessments and ensuring regulatory compliance, ultimately reducing costs associated with evaluating and mitigating ecological impacts. This research also benefits the public by promoting the growth of renewable energy sources that protect aquatic ecosystems, advancing both sustainable energy production and environmental stewardship.

13 HYDRO ENERGY↗

In-situ magnetic alignment model for additive manufacturing of anisotropic bonded magnets

In this work, we report a mathematical framework which predicts the degree of alignment (DoA) in an in-situ aligned additively manufactured 3D printed bonded magnets. A multiphysics model is developed which couples the harmonious interactions of magnetic particles in a viscous flowing polymer under the presence of an external magnetic field. The hydrodynamic fluid-particle interaction is paired with the magnetophoretic force to predict the particle trajectory and distribution during extrusion through a 3D printer nozzle. Succeeding the force balance, a magnetohydrodynamic torque equilibrium analysis is performed to predict the net-orientation of the magnetic particles as a function of the applied field strength, viscous forces, and particle-to-particle interactions (P2P). Experimental validation of the DoA predictions is performed using 65 vol% Nd-Fe-B+Sm-Fe-N in Nylon12 (DoA exp = 0.620 and DoA theory = 0.686) and 15 vol% Sm-Co in PLA (DoA exp = 0.830 and DoA theory = 0.863). A parametric analysis is performed to analyze the effect of operating and design parameters like alignment field strength, magnetic loading fraction, extrusion load, and particle size. The model predicts a competing behavior between particle-fluid and particle-particle interactions under the presence of an applied field. Lastly, the model provides a framework to efficiently predict the DoA in tandem with a functionalized-magnetic 3D printer and allows the user to adjust the operating parameters according to the desired DoA.

36 MATERIALS SCIENCE↗

Multimode Characterization Approach for Understanding Cell-Level PV Performance and Degradation

Cell-level degradation processes impact the economic viability and large-scale deployment prospects for both established and emerging photovoltaic (PV) technologies. This project addresses the need to develop experimental and device-modeling approaches for studying cell-level degradation processes in photovoltaic (PV) devices using a variety of characterization techniques that provide access to complementary material and device properties. Our results demonstrate that by coupling characterization results with device modeling it is possible to develop comprehensive understanding of processes leading to performance limitations and degradation. This project developed a suite of novel measurement techniques including pulsed-light-bias operando X-ray and photoelectron spectroscopy (popXPS), light-biased scanning microwave impedance microscopy (sMIM), and near-field transport imaging (TI). In addition, operando characterization methodologies and in situ stressing capabilities have been developed and applied for techniques including electron-beam-induced current (EBIC), cathodoluminescence (CL), and Kelvin probe force microscopy (KPFM). Device-physics models were developed and applied to simulate correlative, multi-mode measurements to extract material and device parameters that control performance degradation. These characterization and modeling techniques were applied in a multi-mode approach to probe cell-level degradation mechanisms in Cd(Se,Te) and hybrid perovskite PV devices. Together these efforts contribute to foundational PV degradation science by establishing a framework for understanding PV performance degradation at the cell level and benefit the U.S. PV industry by providing resources in the form of novel experimental capabilities, knowledge gained, and available expertise that can accelerate research and development of improved PV device materials and architectures. The project provided a comprehensive understanding of degradation in baseline Cd(Se,Te) solar cells provided by our collaborators at Colorado State University (CSU). EBIC and CL-based measurements and revealed unusual collection and recombination profiles in these devices, which underwent significant changes with during stressing. KPFM and operando XPS measurements showed that device stressing permanently alters energy-band alignments at the (Mg,Zn)O/Cd(Se,Te) interface, which in turn account for an observed loss in fill factor. Studies on hybrid perovskite devices were hampered to a significant extent by delays related to the pandemic. Nevertheless, a set of hybrid perovskite devices (supplied through an NREL-industry partnership) were stress tested and characterized with techniques including EBIC, sMIM, popXPS/popUPS and optically excited TI. Available results from these measurements informed the device modeling effort and suggest that defects and related band offsets at the C60/LiF/hybrid perovskite interface are the primary source of degradation in these devices.

14 SOLAR ENERGY↗

Visible-to-THz near-field nanoscopy

Optical microscopy has a key role in research, development and quality control across a wide range of scientific, technological and medical fields. However, diffraction limits the spatial resolution of conventional optical instruments to about half the illumination wavelength. A technique that surpasses the diffraction limit in the wide spectral range between visible and terahertz frequencies is scattering-type scanning near-field optical microscopy (s-SNOM). The basis of s-SNOM is an atomic force microscope in which the tip is illuminated with light from the visible to the terahertz spectral range. By recording the elastically tip-scattered light while scanning the sample below the tip, s-SNOM yields near-field optical images with a remarkable resolution of 10 nm, simultaneously with the standard atomic force microscopic topography image. This resolution is independent of the illumination wavelength, rendering s-SNOM a versatile nanoimaging and nanospectroscopy technique for fundamental and applied studies of materials, structures and phenomena. This Review presents an overview of the fundamental principles governing the measurement and interpretation of near-field contrasts and discusses key applications of s-SNOM. We also showcase emerging developments that enable s-SNOM to operate under various environmental conditions, including cryogenic temperatures, electric and magnetic fields, electrical currents, strain and liquid environments. Furthermore, all these recent developments broaden the applicability of s-SNOMs for exploring fundamental solid-state and quantum phenomena, biological matter, catalytic reactions and more.

Hillenbrand, Rainer [CIC nanoGUNE BRTA and Departm↗

Minimizing the Electromechanical Stresses in Poloidal Field Coils by Optimizing their Numbers and Locations using FREDA Framework

Poloidal field (PF) and central solenoid (CS) coils play a crucial role in sustaining the equilibrium and preserving the shape of highly confined tokamak plasmas. Ensuring that PF coil current and mechanical stress stay within superconducting and structural limitations is an important check in the design assessment. Minimizing the PF coil currents and mechanical stresses influences reliability, cost, and performance. A free-boundary MHD equilibrium code—FreeGS is employed within the fusion reactor design and assessment (FREDA) whole facility modeling (WFM) framework to construct the plasma equilibrium based on the configuration and currents in the PF coils. Here, we present the capability of the FreeGS code to minimize the currents, forces, and electromagnetic stresses on the PF coils by optimizing their number, sizes, structures, and locations while maintaining an MHD stable plasma configuration with a large confinement factor. The workflow is initialized with a configuration of plasma parameters and coils’ locations from the 0-D tokamak build systems code in the FREDA framework. Then, FreeGS is called to calculate the initial equilibrium at the minimum total current in PF coils. Thereafter, FreeGS’s internal optimizer minimizes the currents and hoop and central forces on the PF coils while maintaining the reference equilibrium. Finally, the input configuration is updated with the optimized parameters for equilibria over the ramp-up phase of a burning-plasma operation. FREDA’s whole facility optimization capability, which includes all magnetic field coil systems, blanket, vacuum vessel (VV), first wall, divertor, etc., is under development and out of the scope for this study.

Hassan, Ehab [ORNL] (ORCID:0000000181060301)↗

A bi-channel aided stitching of atomic force microscopy images

Microscopy is an essential tool in scientific research, enabling the visualization of structures at micro- and nanoscale resolutions. However, the field of microscopy often encounters limitations in field-of-view (FOV), restricting the amount of sample that can be imaged in a single capture. To overcome this limitation, image stitching techniques have been developed to seamlessly merge multiple overlapping images into a single, high-resolution composite. The images collected from microscope need to be optimally stitched before accurate physical information can be extracted from post analysis. However, the existing stitching tools either struggle to stitch images together when the microscopy images are feature sparse or cannot address all the transformations of images when performing image stitching. To address these issues, we propose a bi-channel aided feature-based image stitching method and demonstrate its use on Atomic Force Microscopy (AFM) generated Pantoea sp. YR343 biofilm and PTO thin film sample images as experimental data. The topographical channel image of AFM data captures the morphological details of the sample, and a stitched topographical image is desired for researchers. We utilize the amplitude and phase channels of AFM data to maximize the matching features and to estimate the position of the original topographical images and show that the proposed bi-channel aided stitching method outperforms the traditional direct stitching approach in AFM topographical image stitching task. Here, we demonstrated the application on AFM, but similar approaches could be employed of optical microscopy with brightfield and fluorescence channels. We believe this proposed workflow can serve as a valuable augmentation strategy for microscopy image stitching tasks and will benefit the experimentalist to avoid erroneous analysis and discovery due to incorrect stitching.

Atomic force microscopy↗

Coexistence of Merons with Skyrmions in the Centrosymmetric Van Der Waals Ferromagnet Fe 5– x GeTe 2

Fe 5-x GeTe 2 is a centrosymmetric, layered van der Waals (vdW) ferromagnet that displays Curie temperatures T c (270–330 K) that are within the useful range for spintronic applications. However, little is known about the interplay between its topological spin textures (e.g., merons, skyrmions) with technologically relevant transport properties such as the topological Hall effect (THE) or topological thermal transport. Here, via high-resolution Lorentz transmission electron microscopy, it is shown that merons and anti-meron pairs coexist with Néel skyrmions in Fe 5-x GeTe 2 over a wide range of temperatures and probe their effects on thermal and electrical transport. A THE is detected, even at room T, that senses merons at higher T's, as well as their coexistence with skyrmions as T is lowered, indicating an on-demand thermally driven formation of either type of spin texture. Remarkably, an unconventional THE is also observed in absence of Lorentz force, and it is attributed to the interaction between charge carriers and magnetic field-induced chiral spin textures. Here these results expose Fe 5-x GeTe 2 as a promising candidate for the development of applications in skyrmionics/meronics due to the interplay between distinct but coexisting topological magnetic textures and unconventional transport of charge/heat carriers.

two-dimensional magnets↗

ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels

This work investigates the initial stages of the pyrolysis of HtH-1 (C 18 H 32 ; 2,2,7,7,8a,8b-hexamethyl-dodecahydrobiphenylene) and HtH-2 (C 18 H 34 ; 1,1',3,3,3',3'-hexamethyl-1,1'-bi(cyclohexane)), which are bio-derived polycyclic alkanes and potential jet fuels, using ReaxFF force field based molecular dynamics (MD) simulations. Global Arrhenius parameters, such as activation energies and pre-exponential factors, are calculated and used to analyze the overall decomposition kinetics of the fuels. HtH-1 decomposes faster than HtH-2 at the same temperature and density conditions, and they have a faster decomposition rate compared to some existing jet-fuels, such as JP-10. A systematic reaction analysis framework developed in this work is applied to determine a temperature-dependent decomposition mechanism. At lower temperature, the central C-C bond connecting the two cyclohexane rings is dominantly broken in both HtH-1 and HtH-2. However, C-CH 3 bond breaking becomes dominant with increasing temperature due to the large increase in entropy during this reaction. Major products from HtH-1 are C 5 H 8 and C 4 H 8 , and those from HtH-2 are C 4 H 8 and C 2 H 4 . The major products predict that HtH-1 has a higher sooting tendency than HtH-2, which is consistent with measurements. The impact of HtH-2 on the pyrolysis of HtH-1 is also investigated in their binary mixtures. HtH-1 and HtH-2 decompose by unimolecular reactions, and they rarely interact with each other during the pyrolysis of the mixtures. Furthermore, this work demonstrates that ReaxFF can be used to investigate pyrolysis and combustion chemistry of existing or future fuels and to contribute to the development of their chemical kinetic models without any a priori input and chemical intuition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Rise of Neural Networks for Materials and Chemical Dynamics

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes and materials. ML-based force fields, trained on large data sets of high-quality electron structure calculations, are particularly attractive due their unique combination of computational efficiency and physical accuracy. This Perspective summarizes some recent advances in the development of neural network-based interatomic potentials. Designing high-quality training data sets is crucial to overall model accuracy. One strategy is active learning, in which new data are automatically collected for atomic configurations that produce large ML uncertainties. Another strategy is to use the highest levels of quantum theory possible. Transfer learning allows training to a data set of mixed fidelity. A model initially trained to a large data set of density functional theory calculations can be significantly improved by retraining to a relatively small data set of expensive coupled cluster theory calculations. These advances are exemplified by applications to molecules and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computation of the Strain Induced Critical Current Reduction in the 16 T Nb 3 Sn Test Facility Dipole

A test facility dipole is being developed at LBNL, targeting a 16 T field in a 144 mm wide aperture. The magnet uses a block design, with two double-pancake coils. In order to minimize motion under the large Lorentz forces, the coils are preloaded against a thick aluminum shell and iron yoke using bladder and key technology. It is then crucial to verify that the performance of the magnet is not degraded due to strain induced on the Nb 3 Sn conductor during assembly, cool-down and powering. The critical current of extracted strands was measured in a varying background magnetic field and as a function of the applied longitudinal strain. Finite element analysis was used to extract the strain state inside the superconducting strands during magnet assembly and operation. This strain was then compared to the measurements to evaluate potential reversible and irreversible effects on the magnet performances. Here the results suggest that the magnet can reach 16 T with sufficient margin, with no irreversible degradation in the high field region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Design of a Novel Variable Geometry Divertor for Tokamaks

The divertor is a key component of fusion reactors, allowing exhaust of gas, impurities, and helium ash to preserve plasma purity. The divertor geometry strongly affects plasma performance, and it is designed to be compatible with different plasma shapes in present-day fusion experiments. Here, we present a novel concept for a variable geometry divertor, in which the divertor baffle tiles are reorientable by external actuation. Implementation of this concept in a medium-sized research tokamak would uniquely provide the flexibility to tailor divertor geometry to the plasma configuration and also enable study of the effect of divertor closure on plasma performance. To ensure compatibility with typical tokamak operations, the adjustable divertor must withstand the effects of significant mechanical and thermal stresses such as MW/m 2 -scale heat fluxes and large electromagnetic fields, e.g., disruption forces. The technological solutions for actuation mechanisms, cooling system, gas baffling and plasma-facing components are assessed. A functional reduced-scale model with movable outer divertor target baffle tiles is developed and the actuation mechanism is tested.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Unraveling the Dynamics of Nucleosome Arrays

The organization of genomic DNA into chromatin is a fundamental determinant of genome stability, regulation, and cellular function. Nucleosomes, the basic repeating units of chromatin, assemble into higher-order structures whose organization and heterogeneity remain difficult to characterize using conventional ensemble-averaged techniques. A key need in the field is the development of experimental approaches capable of directly visualizing nucleosome assemblies and their structural variability at the single-molecule level. This LDRD Lab-Wide project focused on establishing and evaluating atomic force microscopy (AFM)–based approaches for the characterization of nucleosome assemblies. The work emphasized experimental workflows for preparing, imaging, and assessing multi-nucleosome systems, rather than isolated single nucleosomes. Through method development and exploratory measurements, the project demonstrated the feasibility of applying scanning probe microscopy to investigate chromatin-relevant assemblies and provided preliminary insight into the strengths and limitations of this approach for future quantitative studies. Results and lessons learned from this effort were disseminated to the broader scientific community through multiple national conference presentations, helping to position LLNL for continued work in chromatin and genome organization research.

59 BASIC BIOLOGICAL SCIENCES↗

Local Inversion Symmetry Breaking and Thermodynamic Evidence for Ferrimagnetism in Fe 3 GaTe 2

The layered compound Fe 3 GaTe 2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe 3 GaTe 2 a good candidate for applications in spintronics. Here, in this study, we show, through transmission electron microscopy (TEM) techniques, that Fe 3 GaTe 2 single crystals break local inversion symmetry while maintaining global inversion symmetry according to X-ray diffraction. Coupled to the observation of Néel skyrmions via Lorentz-TEM, our structural analysis provides a convincing explanation for their presence in centrosymmetric materials. Magnetization measurements as a function of the temperature displays a sharp first-order thermodynamic phase-transition leading to a reduction in the magnetic moment. This implies that the ground state of Fe 3 GaTe 2 is globally ferrimagnetic and not a glassy magnetic state composed of ferrimagnetic, and ferromagnetic domains as previously claimed. Neutron diffraction studies indicate that the ferromagnetic to ferrimagnetic transition upon reducing the external magnetic field is associated with a change in the magnetic configuration/coupling between Fe1 and Fe2 moments. We observe a clear correlation between the hysteresis observed in both the skyrmion density and the magnetization of Fe 3 GaTe 2 . This indicates that its topological spin textures are affected by the development of ferrimagnetism upon cooling. Observation, via magnetic force microscopy, of magnetic bubbles at the magnetic phase boundary suggests skyrmions stabilized by the competition among magnetic phases and distinct exchange interactions. Our study provides an explanation for the observation of Néel skyrmions in centrosymmetric systems, while exposing a correlation between the distinct magnetic phases of Fe 3 GaTe 2 and topological spin textures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation

Here, the impact of hydrogen charge states on the stability and transport characteristics of hydrogen interstitials in alumina polymorphs is evaluated by multiscale computational methods including density functional theory (DFT), ab initio molecular dynamics (AIMD) and machine learned force fields. Thermodynamic calculations show that the protonic H i +1 interstitial is the most stable defect species for most values of the electronic bandgap in both and amorphous alumina (Al 2 O 3 ). Further, active learned Gaussian approximation potentials (GAP) were developed using AIMD data to study temperature dependent long time proton diffusion in alumina. Diffusivity calculations from GAP-MD simulations are found to be comparable with of the AIMD data, while being ~340 times faster and scalable to larger systems. Comparisons with diffusivity values for other interstitial charge states (H i 0 and H i -1 ) and published experimental literature indicate that H i +1 diffusion is the likely mechanism of hydrogen transport. A good agreement is obtained between H i +1 diffusivity calculated in α-Al 2 O 3 from DFT: 5.05 10 -3 exp(-0.81 eV/k B /T) cm 2 /s and reported experiment: 9.7X10 -4 exp(-0.83 eV/k B /T) cm 2 /s. Computationally and experimentally calculated energy barriers (0.81 and 0.83 eV respectively) only differ by 2.5%. Similarly, the pre-exponential diffusion coefficients only differ by 0.5 orders of magnitude. Moreover, the diffusivity of H i +1 in amorphous Al 2 O 3 in the 1000–2000 K range is calculated to be 2.53X10 -2 exp(-0.89 eV/k B /T), just one order of magnitude higher than the corresponding value in α-Al 2 O 3 . This suggests that local structural disorder does not significantly affect the energy landscape and diffusion behavior of H i +1 in Al 2 O 3 . Overall, these results show promise for the application of alumina polymorphs as hydrogen permeation barriers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗