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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

New heat flux model for non-axisymmetric divertor infrared structures

A convective heat flux model for perturbed plasmas, based on guiding center ion drift in vacuum elds (A. Wingen, et al., Phys. Plasmas 21 (2014) 012509), has been updated. The old model only considered ion heat flux, while here also electron heat flux is included. The updated model predicts divertor heat flux distributions in non-axisymmetric (3D) plasmas with applied Resonant Magnetic Perturbation (RMP) fields, and includes electric scalar potentials. It is found that a radial electric field in the near Scrape-o Layer (SOL) can considerably shift the footprints toroidally, leading to a smearing out eff ect of the incident heat flux, while a simple model for sheath potential has little impact on footprints. Various approaches to model electron heat flux are studied. A convective electron model, based on collisionless free streaming, is found to yield the best agreement with measurements, while a conductive model requires a at temperature gradient inside lobes to yield acceptable peak heat ux values. A heuristic heat flux layer approach, based on a fixed layer width also requires a limited heat flux inside the last closed flux surface (LCFS); by selecting various locations of the LCFS, the results of the conductive or convective model can be recovered respectively. The sum of ion and electron heat fluxes, both obtained by the convective model, is compared to experimental data for multiple time slices in DIII-D. Strike point splitting is observed with peak heat fluxes and layer widths that compare well to infrared camera (IR) measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Optical Properties of the Infinite-Layer La 1-x Sr x NiO 2 and Hidden Hund's Physics

We investigate the optical properties of the normal state of the infinite-layer La 1-x Sr x NiO 2 using density functional theory plus dynamical mean-field theory. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the density functional theory. The correlations are not due to Mott physics, which would suppress the charge fluctuations and the integrated optical spectral weight as we approach a putative insulating state. Instead, we find the unusual situation, that the integrated optical spectral weight decreases with doping and increases with increasing temperature. We contrast this with the coherent component of the optical conductivity, which decreases with increasing temperature as a result of a coherence-incoherence crossover. Our studies reveal that the effective crystal field splitting is dynamical and increases strongly at low frequency. This leads to a picture of a Hund's metallic state, where dynamical orbital fluctuations are visible at intermediate energies, while at low energies a Fermi surface with primarily d x 2 -y 2 character emerges. The infinite-layer nickelates are thus in an intermediate position between the iron based high temperature superconductors where multiorbital Hund's physics dominates and a one-band system such as the cuprates. To capture this physics we propose a low-energy two-band model with atom centered e g states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Tunable Growth of Layered Double Hydroxide Nanosheets through Hydrothermal Conversion of Atomic Layer Deposition Seed Layers

To enable the design and manufacturing of hierarchical nanomaterial architectures, there is a need for synthesis and processing methods that can enable tunable geometric control at the nanoscale while maintaining conformality on complex 3-D templates. Here, in this study, we explore the programmable control of vertically oriented Zn-Al layered double hydroxide (LDH) nanosheet arrays using atomic layer deposition (ALD) to deposit a seed layer of Al 2 O 3 , which is subsequently consumed and converted into the LDH phase under hydrothermal growth conditions. We demonstrate tunable control over the spacing and length of the nanosheets by varying the thickness of the initial ALD seed layer with subnanometer precision. This can be viewed as a nanoscale titration reaction, where Al acts as the limiting reagent during the hydrothermal synthesis of the nanosheets. Elemental mapping demonstrates the dynamic evolution of the resulting morphology, which is driven by surface diffusion and nucleation processes. The conformal nature of ALD allows for hierarchical growth of nanosheets on the surface of a variety of nonplanar substrate geometries, including microposts, paper fibers, and porous ceramic supports. This illustrates the power of ALD to enable bottom-up growth of 3-D nanoarchitectures with tunable geometries by controlling nucleation and growth in subsequent solution reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pathways for methane emissions and oxidation that influence the net carbon balance of a subtropical cypress swamp

We evaluated the major pathways for methane emissions from wetlands to the atmosphere at four wetland sites in the Big Cypress National Preserve in southwest Florida. Methane oxidation was estimated based on the d13C-CH4 of surface water, porewater, and bubbles to evaluate mechanisms that limit surface water emissions. Spatially-scaled methane fluxes were then compared to organic carbon burial rates. The pathway with the lowest methane flux rate was diffusion from surface waters (3.50 ± 0.22 mmol m-2 d-1). Microbial activity in the surface water environment and/or shallow oxic sediment layer oxidized 26 ± 3% of the methane delivered from anerobic sediments to the surface waters. The highest rates of diffusion were observed at the site with the lowest extent of oxidation. Ebullition flux rates were 2.2 times greater than diffusion and more variable (7.79 ± 1.37 mmol m-2 d-1). Methane fluxes from non-inundated soils were 1.6 times greater (18.4 ± 5.14 mmol m-2 d-1) than combined surface water fluxes. Methane flux rates from cypress knees (emergent cypress tree root structures) were 3.7 and 2.3 times higher (42.0 ± 6.33 mmol m-2 d-1) than from surface water and soils, respectively. Cypress knee flux rates were highest at the wetland site with the highest porewater methane partial pressure, suggesting that the emergent root structures allow methane produced in anaerobic sediment layers to bypass oxidation in aerobic surface waters or shallow sediments. Scaled across the four wetlands, emissions from surface water diffusion, ebullition, non-inundated soils, and knees contributed to 14 ± 2%, 25 ± 6%, 34 ± 10%, and 26 ± 5% of total methane emissions, respectively. When considering only the three wetlands with cypress knees present, knee emissions contributed to 39 ± 5% of the total scaled methane emissions. Finally, the molar ratio of CH4 emissions to OC burial ranged from 0.03 to 0.14 in the wetland centers indicating that all four wetland sites are net sources of atmospheric warming potential on 20-100 yr timescales, but net sinks over longer time scales (500 yr) with the exception of one wetland site that was a net source even over 500 yr time scales.

Ward, Nicholas D.↗
DOE OSTI2023

Drying of tundra landscapes will limit subsidence-induced acceleration of permafrost thaw

We used a model for permafrost hydrology informed by detailed measurements of soil ice content to better understand the potential risk of abrupt permafrost thaw triggered by melting ground ice, a key open question associated with permafrost response to a warming Arctic. Our spatially resolved simulations of a well-characterized site in polygonal tundra near Utqiaġvik, Alaska, agree well with multiple types of observations in the current climate. Projections indicate 63 cm of bulk subsidence from 2006 to 2100 in the strong-warming Representative Concentration Pathway 8.5 climate. Permafrost thaw as measured by the increase in active layer thickness (ALT)—the thickness of the soil layer that thaws each summer—is accelerated by subsidence, but the effect is relatively small. The ALT increases from the current-day value of approximately 50 cm to approximately 180 cm by 2100 when subsidence is included compared to about 160 cm when it is neglected. In these simulations, previously identified positive feedbacks between subsidence and thaw are self-limiting on decadal time frames because landscape runoff and increasing evapotranspiration result in drier tundra with weaker surface/atmosphere coupling. These results for a tundra site that is representative of large swathes of the Alaska North Slope suggest that subsidence is unlikely to lead to abrupt thaw over large areas. However, subsidence does have significant effects on the hydrology of polygonal tundra. Specifically, subsidence increases landscape runoff, which helps maintain streamflow in the face of increased evapotranspiration but also causes drier tundra conditions that could have deleterious effects on sensitive Arctic wetland ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates

Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as way to determine the fundamental building blocks for Hamiltonians that can describe the low energy properties of infinite-layer nickelates. We summarize key results from density-functional approaches, and apply them to the study of x-ray absorption to determine the valence ground states of infinite-layer nickelates in their parent form, and show that a fundamental d 9 configuration as in the cuprates is incompatible with a self-doped ground state having holes in both d x 2 - y 2 and a rare-earth-derived axial orbital. When doped, we determine that the rare-earth-derived orbitals empty and additional holes form low spin (S = 0) d 8 Ni states, which can be well-described as a doped single-band Hubbard model. Using exact diagonalization for a 2-orbital model involving Ni and rare-earth orbitals, we find clear magnons at 1/2 filling that persist when doped, albeit with larger damping, and with a dependence on the precise orbital energy separation between the Ni- and rare-earth-derived orbitals. Taken together, a full two-band model for infinite-layer nickelates can well describe the valence charge and spin excitations observed experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like $$3{d}_{{x}^{2}-{y}^{2}}$$ band

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO 2 , the role of electronic correlations in driving superconductivity, and the possible relationship between the cuprates and the nickelates are still open questions. Here, by comparing LaNiO 2 and NdNiO 2 systematically within a parameter-free, all-electron first-principles density-functional theory framework, we reveal the role of Nd 4 f electrons in shaping the ground state of pristine NdNiO 2 . Strong similarities are found between the electronic structures of LaNiO 2 and NdNiO 2 , except for the effects of the 4 f electrons. Hybridization between the Nd 4 f and Ni 3 d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni \(3{d}_{{x}^{2}-{y}^{2}}\) band. Our estimated value of the on-site Hubbard U in the nickelates is similar to that in the cuprates, but the value of the Hund’s coupling J H is found to be sensitive to the Nd magnetic moment. In contrast with the cuprates, NdNiO 2 presents 3D magnetism with competing antiferromagnetic and (interlayer) ferromagnetic exchange, which may explain why the T c is lower in the nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Collective Nature of Orbital Excitations in Layered Cuprates in the Absence of Apical Oxygens

Here, we have investigated the 3 d orbital excitations in CaCuO 2 (CCO), Nd 2 CuO 4 (NCO), and La 2 CuO 4 (LCO) using high-resolution resonant inelastic x-ray scattering. In LCO they behave as well-localized excitations, similarly to several other cuprates. On the contrary, in CCO and NCO the d xy orbital clearly disperse, pointing to a collective character of this excitation (orbiton) in compounds without apical oxygen. We ascribe the origin of the dispersion as stemming from a substantial next-nearest-neighbor (NNN) orbital superexchange. Such an exchange leads to the liberation of orbiton from its coupling to magnons, which is associated with the orbiton hopping between nearest neighbor copper sites. Finally, we show that the exceptionally large NNN orbital superexchange can be traced back to the absence of apical oxygens suppressing the charge transfer energy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

K 2 Co 2 TeO 6 : A layered magnet with a S = 1 2 Co 2 + honeycomb lattice

Recent observations of Kitaev interactions in d 7 electron configurations have generated research interest in Co 2+ based honeycomb magnets. Here, we report the synthesis of a K 2 Co 2 TeO 6 single crystal. X-ray diffraction and electron microscopy experiments show that K 2 Co 2 TeO 6 crystallizes in a $P$6 3 /$mcm$ space group with undistorted honeycomb layers of Co 2+ ions. Anisotropic magnetic and thermodynamic characterizations demonstrate an effective S = $\frac{1}{2}$ state of Co 2+ at low temperature, competing magnetic phases, and weak magnetic transitions that can be suppressed by applying fields. Moreover, the interlayer K disorder level is tunable by thermal treatments, and it affects the magnetic features obviously. In conclusion, our findings provide a new and promising platform for studying Kitaev physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective

Abstract Ammonia synthesis through electrochemical reduction of nitrogen molecules is a promising strategy to significantly reduce the energy consumption in traditional industrial process. Detailed mechanism study of multistep complex nitrogen reduction reaction is prerequisite for the design of highly efficient catalyst. Stable atomically dispersed catalyst with unique geometric and electronic structure is suitable for the mechanism clarification of such a complex reaction. In this study, d ‐block transition‐metal (TM) anchored C 2 N single layer catalyst is investigated by the density functional theory (DFT) calculation. Both single TM‐anchored single atom catalyst (SAC) and double TM‐anchored double atom catalyst (DAC) exhibit good thermodynamic stability in atomically dispersed catalyst. In the case of SACs, IVB metals (Ti, Zr, Hf) exhibit the highest reactivity and lowest overpotential. While in the case of DACs, Cr─Cr system leads to the NH 3 formation, but V─V system leads to the N 2 H 4 formation. The SACs show much lower overpotential and stronger activation of N 2 molecule than the DACs due to the different activation mechanisms: traditional σ ‐donation/ π ‐backdonation N 2 activation mechanism is found in SACs, while a new π ‐donation/π‐backdonation N 2 activation mechanism is found in the DACs. The present work demonstrates that the different catalytic effect for NRR between SAC and DAC and their corresponding electronic structure origin, which gives more insight into the single atom catalyst. image

Qian, Yumin↗
DOE OSTI2020

Electrical monitoring of saline tracers to reveal subsurface flow pathways in a flat ditch-drained field

Time-lapse electrical resistivity imaging (ERI) combined with salt tracers can enhance our understanding of subsurface flow and transport in ditch-drained agroecosystems. In a nearly level field adjacent to a drainage ditch, we installed 192 electrodes in a 72-m2 plot along with five hydrometric stations to enable time-lapse ERI monitoring during storms. Immediately prior to a wintertime rainstorm, we applied 5 kg of KBr to a shallow trench located roughly 11 m upgradient from the ditch. Antecedent conditions prior to the storm were wet, assuring a hydrologically connected state that favored tracer dissolution and movement in the subsurface. We monitored the evolution of the tracer plume with ERI over a seven-day period. Four-dimensional (4D) delineation of precipitation and tracer transport using time-lapse ERI showed that the tracer plume moved preferentially downward through a discontinuity in the argillic horizon within the first 57 hrs. Over the following 79 hrs, the tracer plume exhibited steady, lateral movement towards the drainage ditch within a more permeable sandy horizon situated just below the argillic. A spatial moment analysis of logarithmic changes in conductivity in the sand layer revealed seepage velocities ranging from 0.0027 to 0.0482 m d-1; these values were positively correlated with hydraulic gradients, suggesting laminar flow processes typical of sandy aquifers. Increasing groundwater velocities with hydraulic gradients suggest that solute transfers from groundwater to ditch are likely to be faster in storms, especially during wet periods. Even so, predominantly slow lateral transport within the sandy horizon, even during storms, indicates that critical source areas of pollutant loss are likely within a few meters of the ditch.

Robinson, Judith L.↗
DOE OSTI2026

Altermagnetism Induced Surface Chern Insulator

We propose a new pathway to the quantized anomalous Hall effect (QAHE) by coupling an altermagnet to a topological crystalline insulator (TCI). The former gaps the topological surface states of the TCI, thereby realizing the QAHE in a robust and switchable platform with near-vanishing magnetization. We demonstrate the feasibility of this approach by studying a slab of the TCI SnTe coupled to an altermagnetic RuO 2 layer. Our first-principles calculations reveal that the d-wave altermagnetism in RuO 2 induces a 7 meV gap to the Dirac surface states on the (110) surface of SnTe, producing a finite anomalous Hall effect. Our approach generalizes to broader classes of altermagnetic materials and TCIs, thereby providing a family of topological altermagnetic heterostructures with small or vanishing magnetization that support nontrivial Chern numbers. In conclusion, our results highlight a promising new topological platform with great tunability and applications to spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Climatology of the Vertical Profiles of Polarimetric Radar Variables and Retrieved Microphysical Parameters in Continental/Tropical MCSs and Landfalling Hurricanes

Most existing cloud models tend to overestimate the size of cloud ice particles and underestimate their concentration. This emphasizes the need to provide a reliable observational reference to optimize cloud model performance, particularly in areas of high concentration of ice at high altitudes. The dual-polarization radars give the community a unique opportunity to quantify cloud ice with a good accuracy using polarimetric radar retrievals. Here, in this study, we utilize the network of operational WSR-88D radars to build a climatology of the vertical profiles of radar variables, such as radar reflectivity Z, differential reflectivity Z DR , and specific differential phase K DP as well as the radar-retrieved vertical profiles of ice water content (IWC) above the melting layer and liquid water content below it, mean volume diameter D m , and total number concentration N t of ice and liquid particles. Such climatology was created for continental/marine mesoscale convective systems (MCSs) and tropical cyclones including hurricanes. The dataset includes 13 continental MCSs, 10 marine MCSs, and 11 tropical cyclones. Separate statistics of the “background” vertical profiles and the ones associated with high IWC aloft have been obtained in the course of this study. It is shown that continental MCSs exhibit larger size of ice in lower concentration aloft compared to the marine MCSs and especially tropical cyclones/hurricanes. A combination of high KDP and low Z aloft signifies lower D m , higher N t , and often substantial IWC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Tokamak edge localized mode onset prediction with deep neural network and pedestal turbulence

Abstract A neural network, BES-ELMnet, predicting a quasi-periodic disruptive eruption of the plasma energy and particles known as edge localized mode (ELM) onset is developed with observed pedestal turbulence from the beam emission spectroscopy system in DIII-D. BES-ELMnet has convolutional and fully-connected layers, taking two-dimensional plasma fluctuations with a temporal window of size 128 µ s and generating a scalar output which can be interpreted as a probability of the upcoming ELM onset. As approximately labeled inter-ELM broadband ( 15 kHz ⩽ f ⩽ 150 kHz ) fluctuations are given to the network, BES-ELMnet learns by itself ELM-related precursors arising before the onsets through supervised learning scheme. BES-ELMnet achieves the gradually increasing ELM onset probabilities between two consecutive ELMs during the inter-ELM phases and can forecast the first ELM onsets which occur after the high confinement mode transition. We further investigate the network generality in terms of the selected frequency band to ensure the use of BES-ELMnet for various operation regimes without changing the trained architecture. Therefore, our novel prediction method will enhance a proactive high confinement mode control of fusion-grade plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Observation of kinetic mix enhancement in thin-shell OMEGA implosions

Recent separated reactant experiments for thin-shell (6 µ⁢m) shock-driven implosions on OMEGA have demonstrated significant mix from a buried deuterated layer of the shell into the hot spot. Time resolved D 3 He-p reaction history data demonstrate a (50 ± 20)⁢ ps shift earlier in peak nuclear emission for separated reactant experiments relative to control, in contrast to past experimental data for thicker, 20 µ⁢m shells with no laser burn through that show a 75 ps delay due to the time required for hydrodynamic instabilities to develop. This contrast suggests that the mix mechanism was not hydrodynamic. Ion kinetic simulations utilizing fall line analyses show much closer agreement with mix yield and temperature than diffusion models, predicting a D 3 He-p mix yield of 1.7 × 10 9 as compared to the experimental value of 9.3⁢ (±2.1) × 10 8 . This is three orders of magnitude closer than the fall line analysis from a hydrodynamic simulation with an inline diffusive mix model, which suggests minimal mix and D 3 He-p yields of 5×10 5 . This makes kinetic mechanisms the only feasible explanation for the mix seen, demonstrating impact of a non-standard mix mechanism. An analytical model of this kinetic mix mechanism suggests that it can remain significant in situations when the shell expands significantly to low densities, and diffusive models predict negligible mix. Finally, kinetic mix will impact multiple types of high energy density, laser-driven fusion experiments including high-adiabat direct drive cryoexperiments, nuclear cross section experiments, and thin-shell polar direct drive experiments used to tune heat conduction models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

MMMnet: A Neural Network Surrogate for Real-Time Transport Prediction Based on the Updated Multi-Mode Model

The Multi-Mode Model (MMM) is a physics-based anomalous transport model integrated into TRANSP for predicting electron and ion thermal transport, electron and impurity particle transport, and toroidal and poloidal momentum transport. While MMM provides valuable predictive capabilities, its computational cost, although manageable for standard simulations, is too high for real-time control applications. MMMnet, a neural network-based surrogate model, is developed to address this challenge by significantly reducing computation time while maintaining high accuracy. Trained on TRANSP simulations of DIII-D discharges, MMMnet incorporates an updated version of MMM (9.0.10) with enhanced physics, including isotopic effects, plasma shaping via effective magnetic shear, unified correlation lengths for ion-scale modes, and a new physics-based model for the electromagnetic electron temperature gradient mode. A key advancement is MMMnet’s ability to predict all six transport coefficients, providing a comprehensive representation of plasma transport dynamics. MMMnet achieves a two-order-of-magnitude speed improvement while maintaining strong correlation with MMM diffusivities, making it well-suited for real-time tokamak control and scenario optimization.

DIII-D↗
DOE OSTI2023

NREL 25-cm2 High-Pressure Low-Temperature Electrolysis Cell Hardware (Open Source)

This data resource describes an open-source cell hardware that enables low temperature electrolysis (LTE) testing at elevated pressures. Existing commercial options have several downsides when it comes to R&D testing. They are often not designed for repeated reassembly, may not be able to accommodate porous transport layers with different thicknesses, and do not give state-of-the-art performance. Therefore, this hardware was developed specifically with LTE R&D in mind and its design is being made available to the global LTE community. This work was planned and funded by the U.S. Department of Energy's H2NEW consortium (https://h2new.energy.gov/). The hardware design package (.zip file) details the drawings, auxiliary materials, and procedures required to fabricate, assemble, and operate the National Renewable Energy Laboratory's (NREL's) high-pressure low-temperature electrolysis cells. While the hardware itself—end plates, current collectors, flow fields, bolts and washers, tube fittings—is always the same, the assembly and operating procedures may change depending on the active materials being tested, especially for the membrane. Material-specific assembly and operating procedures will be posted to the H2NEW website as they are developed and validated. Disclaimer: The documents and drawings included in this download package describe a design for a low temperature electrolysis hardware that is intended to comply with leak testing according to ASME B31.1. Safe operation at ambient and elevated pressures is the sole responsibility of the end user, which should be evaluated on a case-by-case basis for each individual cell. Factors affecting the sealing capability may depend on, for example, machining quality, cell assembly components, operating conditions, and operating history. Operation at pressure should only be performed on qualified test stands by qualified operators. NREL/ALLIANCE FOR SUSTAINABLE ENERGY, LLC/DOE DISCLAIM ALL WARRANTIES, EXPRESS OR IMPLIED, INCLUDING THE WARRANTIES OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE, AND MAKES NO WARRANTY AS TO THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION PROVIDED HEREIN. USE OF THIS PACKAGE IS AT THE USER’S OWN RISK.

08 HYDROGEN↗