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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Cracking vs. surface reactivity in high-nickel cathodes for lithium-ion batteries

High-nickel layered oxide cathodes LiNi x Mn y Co z O 2 (NMC) experience microcracks during cycling. This can expose fresh cathode surfaces for parasitic reactions and isolate active cathode material from the conductive electrode matrix, resulting in impedance increase and capacity fade. The commonly held belief attributes microcracks to anisotropic lattice volume changes of primary particles during cycling. Nevertheless, recent reports suggest that certain electrolytes might reduce microcracks in NMC cathodes during deep cycling. This raises a crucial question on the origin of microcracks: do microcracks exacerbate surface stability, or does poor surface stability contribute to microcrack formation? This perspective aims to provide context and expound this “chicken or egg” dilemma. We contend that the consequence of surface reactivity on the cycle life of high-Ni cathodes is more pronounced than that of particle cracking. Here, we hypothesize that particle cracking is more of a symptom of severe surface reactivity rather than a cause of capacity fade.

25 ENERGY STORAGE↗
DOE OSTI2024

Search for pair-production of vector-like quarks in lepton+jets final states containing at least one b -tagged jet using the Run 2 data from the ATLAS experiment

A search is presented for the pair-production of heavy vector-like quarks in the lepton+jets final state using 140 fb -1 of proton–proton collisions at $\sqrt{s}$ = 13 TeV collected with the ATLAS detector. The search is optimised for vector-like top-quarks (T) that decay into a W boson and a b-quark, with one W boson decaying leptonically and the other hadronically. Other vector-like quark flavours and decay modes are also considered. Events are selected with one high transverse-momentum electron or muon, large missing transverse momentum, a large-radius jet identified as a W boson, and multiple small-radius jets, at least one of which is b-tagged. Vector-like T-quarks with 100% branching ratio to Wb are excluded at 95% CL for masses below 1700 GeV. These limits are also applied to vector-like Y-quarks, which decay exclusively into a W boson and a b-quark. Isospin singlets with B(T→Wb:Ht:Zt)=1/2:1/4:1/4 are excluded for masses below 1360 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Experimental and modeling study of water time histories during H 2 S-N 2 O combustion in a shock tube

Here, with the interest in directly burning sour gas in gas turbines, and the fact that even small amounts of H 2 S or its combustion products can alter combustion characteristics, many research studies have been performed to better understand the combustion chemistry of H 2 S. In the present study, the water formation was followed by laser absorption with N 2 O as an oxidant, instead of O 2 . Nitrous Oxide being essentially consumed via N 2 O (+M) ⇌ N 2 + O (+M), the water formation via the H 2 S + O route can then be probed to further validate the models. Three H 2 S/N 2 O mixtures diluted in 98% Ar were studied to cover the following range of equivalence ratios: 0.5, 1.0, and 2.0, over a wide range of temperatures (1580–1940 K) around atmospheric pressure. A chemical kinetic model was then developed first by validating the base N 2 O kinetics mechanism, then by investigating the experimental results presented herein. The N 2 O kinetics mechanism was updated with recent work on the low- and high-pressure limits for N 2 O decomposition (N 2 O (+M) ⇌ N 2 + O (+M)) as well as a review of rate coefficients for N 2 O + H ⇌ N 2 + OH from the literature. Good agreement is shown for H 2 /N 2 O mixtures. Updates were then made to the H 2 S kinetics mechanism, specifically, an update from the literature on SO 2 + H (+M) ⇌ SO + OH (+M) and an adjustment to SO + SH ⇌ S 2 + OH. Additionally, reactions between SH and N 2 O were determined using W1BD data and transition state theory which required the addition of an NNS sub-mechanism. With these updates, the mechanism provides good agreement with the H 2 S/N 2 O experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Future Atmospheric Rivers and Impacts on Precipitation: Overview of the ARTMIP Tier 2 High–Resolution Global Warming Experiment

Atmospheric rivers (ARs) are long, narrow synoptic scale weather features important for Earth’s hydrological cycle typically transporting water vapor poleward, delivering precipitation important for local climates. Understanding ARs in a warming climate is problematic because the AR response to climate change is tied to how the feature is defined. The Atmospheric River Tracking Method Intercomparison Project (ARTMIP) provides insights into this problem by comparing 16 atmospheric river detection tools (ARDTs) to a common data set consisting of high resolution climate change simulations from a global atmospheric general circulation model. ARDTs mostly show increases in frequency and intensity, but the scale of the response is largely dependent on algorithmic criteria. Across ARDTs, bulk characteristics suggest intensity and spatial footprint are inversely correlated, and most focus regions experience increases in precipitation volume coming from extreme ARs. The spread of the AR precipitation response under climate change is large and dependent on ARDT selection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Role of Bjerknes and Shortwave Feedbacks in the Tropical Pacific SST Response to Global Warming

Abstract The evolution of tropical sea surface temperatures (SSTs) in response to greenhouse warming is of great societal and scientific interest. Most state‐of‐the‐art climate models predict a mean “El Niño‐like” warming pattern by century‐end, characterized by greater warming over the Pacific cold tongue compared to the western warm pool. However, it is unclear which proposed mechanism dominates in this response. Here, we present partially coupled abrupt CO 2 doubling experiments in which surface wind stress and shortwave heating are overridden to values from a control simulation. Contrary to previous studies, we find that experiments with overriding of surface wind stress exhibit only 58% of the full reduction in east‐west SST contrast. When both surface wind stress and shortwave flux are overridden, only 34% of the full reduction remains, controlled by spatially‐varying evaporative cooling. These results underscore the importance of Bjerknes and shortwave feedbacks in the tropical Pacific SST response to global warming.

Geology↗
DOE OSTI2022

Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach

Abstract Charge transport in organic molecular crystals (OMCs) is conventionally categorized into two limiting regimes − band transport, characterized by weak electron-phonon (e-ph) interactions, and charge hopping due to localized polarons formed by strong e-ph interactions. However, between these two limiting cases there is a less well understood intermediate regime where polarons are present but transport does not occur via hopping. Here we show a many-body first-principles approach that can accurately predict the carrier mobility in this intermediate regime and shed light on its microscopic origin. Our approach combines a finite-temperature cumulant method to describe strong e-ph interactions with Green-Kubo transport calculations. We apply this parameter-free framework to naphthalene crystal, demonstrating electron mobility predictions within a factor of 1.5−2 of experiment between 100 and 300 K. Our analysis reveals the formation of a broad polaron satellite peak in the electron spectral function and the failure of the Boltzmann equation in the intermediate regime.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-performance ionomerless cathode anion-exchange membrane fuel cells with ultra-low-loading Ag–Pd alloy electrocatalysts

Rapid translation of catalysts from fundamental studies to high-performance devices could facilitate the process of developing and commercializing anion-exchange membrane fuel cells (AEMFCs). Traditionally, translation from material screening in three-electrode rotating disk electrode (RDE) cells to AEMFCs is complicated by differences in microenvironments, e.g. solid ionomer/membrane vs liquid electrolyte. Herein, we introduce a platform for translation to devices that utilizes ionomerless ultra-low-loading Ag-Pd alloy electrocatalyst cathodes synthesized by co-physical vapor deposition (PVD). Our ionomerless cathodes allow for systematic H 2 -O 2 AEMFC experiments while demonstrating comparable activity trends to those in three-electrode cells. Furthermore, here we show that our Ag 10 Pd 90 -based AEMFC reaches a peak power density of ~1 W cm$_{geo}^{-2}$ and ~10 W mg$_{PGM Cathode}^{-1}$ satisfying the U.S. Department of Energy’s platinum-group-metal (PGM) loading and cost targets. Our approach shows promise in facilitating the rapid translation between three-electrode studies and AEMFCs, offering a simple and effective design for decreasing PGM loadings.

25 ENERGY STORAGE↗
DOE OSTI2020

Two-step route to size and shape controlled gibbsite nanoplates and the crystal growth mechanism

Mastery of gibbsite (α-Al(OH) 3 ) nucleation and crystal growth is significant in fundamental aluminum chemistry and also beneficial for industrial applications and the remediation of nuclear waste. Herein, we developed an additive-free two-step route to size and morphology controlled synthesis of gibbsite nanoplates. Independent temperature manipulation of nucleation and crystal growth regimes was used to control the efficacy and yield of the process, producing gibbsite nanoplates with tunable morphologies and sizes. We achieve morphologies ranging from hexagon, pseudo hexagon, truncated triangle to rhombic, and average basal plane diameters from 120 to 850 nm, with thicknesses between 8 and 45 nm. Analysis of gibbsite structure, size and morphology with techniques including powder X-ray diffraction (p-XRD), 27 Al magic angle spinning nuclear magnetic resonance spectroscopy (MAS NMR), scanning electron microscopy (SEM), and atomic force microscopy (AFM) provided key details on the nucleation and crystal growth mechanisms. The results indicate the temperature of the nucleation aging step is the most important factor controlling the final particle size. Particularly small nanoplates were obtained with a low nucleation aging temperature followed by high crystal growth temperature, suggesting that gibbsite growth can be approximated via a LaMer-type burst nucleation and crystal growth mechanism. Scalability was demonstrated by triplicate of 2 L experiments which prepared gibbsite nanoplates of ~200 nm size and with an average yield of ~55% after 84 h. Compared to existing techniques, this improved two-step route is cheaper, more efficient and environmentally friendly.

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

Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries

To understand the origins of failure and limited cycle life in lithium-ion batteries (LIBs), it is imperative to quantitatively link capacity-fading mechanisms to electrochemical and chemical processes. This is extremely challenging in real systems where capacity is lost during each cycle to both active material loss and solid electrolyte interphase (SEI) evolution, two indistinguishable contributions in traditional electrochemical measurements. Here, we have used a model system in combination with (1) precision measurements of the overall Coulombic efficiency via electrochemical experiments and (2) x-ray reflectivity measurements of the active material losses. The model system consisted of a 515 Å thick amorphous silicon (a-Si) thin film on silicon carbide in half-cell geometry using a carbonate electrolyte with LiPF6 salt. This approach allowed us to quantify the capacity lost during each cycle due to SEI evolution. Combined with electrochemical analysis, we identify SEI growth as the major contribution to capacity fading. Specifically, the continued SEI growth results in increasing overpotentials due to increased SEI resistance, and this leads to lower extent of lithiation when the cutoff voltage is reached during lithiation. Our results suggest that SEI grows more with increased time spent at low voltages where electrolyte decomposition is favored. Finally, we extracted a proportionality constant for SEI growth following a parabolic growth law. Our methodology allows for the quantitative determination of lithium-ion loss mechanisms in LIBs by separately tracking lithium ions within the active materials and the SEI and offers a powerful method of quantitatively understanding LIB loss mechanisms.

25 ENERGY STORAGE↗
DOE OSTI2024

Prediction of transport in the JET DTE2 discharges with TGLF and NEO models using the TGYRO transport code

Abstract The JET Deuterium-Tritium-Experiment Campaign 2 (DTE2) has demonstrated the highest-ever fusion energy production. To forecast the transport dynamics within these discharges, the TGLF and NEO models within the TGYRO transport code were employed. A critical development in this study is the new quasilinear transport model, TGLF-SAT2, specifically designed to resolve discrepancies identified in JET deuterium discharges. This model accurately describes the saturated three-dimensional (3D) fluctuation spectrum, aligning closely with a database of nonlinear CGYRO turbulence simulations, thereby enhancing the predictive accuracy of TGYRO simulations. In validating against the JET DTE2 discharges across two primary operating scenarios, TGYRO effectively predicted the temperature profiles within a broad radial window ( ρ ∼ 0.2–0.85), though with minor ion temperature discrepancies near the core. However, a consistent underprediction of electron density profiles by 20% across the simulation domain was noted, indicating areas for future refinement. To achieve a self-consistent steady-state solution based on the JET DTE2 discharges, an integrated modeling workflow TGYRO-STEP within the OMFIT framework was introduced. This workflow iterates among the core transport, the pedestal pressure and the MHD equilibrium, ultimately yielding a converged solution that significantly reduces dependence on experimental boundary conditions for temperature and density profiles. The integrated simulation results show negligible differences in electron density and temperature profiles compared to standalone TGYRO modeling, while the ion temperature profile is lower due to the updated boundary condition in TGYRO-STEP. The application of the TGYRO-STEP workflow to JET DTE2 discharges serves as a crucial test to validate its robustness and highlights its limitations, providing valuable insights for its potential future application in ITER and Fusion Power Plant deuterium and tritium prediction modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A comparative analysis of the chemical compositions of Gaia-Enceladus/Sausage and Milky Way satellites using APOGEE

ABSTRACT We use data from the 17th data release of the Apache Point Observatory Galactic Evolution Experiment (APOGEE 2) to contrast the chemical composition of the recently discovered Gaia Enceladus/Sausage system (GE/S) to those of 10 Milky Way (MW) dwarf satellite galaxies: LMC, SMC, Boötes I, Carina, Draco, Fornax, Sagittarius, Sculptor, Sextans, and Ursa Minor. Our main focus is on the distributions of the stellar populations of those systems in the [Mg/Fe]–[Fe/H] and [Mg/Mn]–[Al/Fe] planes, which are commonly employed in the literature for chemical diagnosis and where dwarf galaxies can be distinguished from in situ populations. We show that, unlike MW satellites, a GE/S sample defined purely on the basis of orbital parameters falls almost entirely within the locus of ‘accreted’ stellar populations in chemical space, which is likely caused by an early quenching of star formation in GE/S. Due to a more protracted history of star formation, stars in the metal-rich end of the MW satellite populations are characterized by lower [Mg/Mn] than those of their GE/S counterparts. The chemical compositions of GE/S stars are consistent with a higher early star formation rate (SFR) than MW satellites of comparable and even higher mass, suggesting that star formation in the early universe was strongly influenced by other parameters in addition to mass. We find that the direction of the metallicity gradient in the [Mg/Mn]–[Al/Fe] plane of dwarf galaxies is an indicator of the early SFR of the system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Biases to primordial non-Gaussianity measurements from CMB secondary anisotropies

ABSTRACT Our view of the last-scattering surface in the cosmic microwave background (CMB) is obscured by secondary anisotropies, sourced by scattering, extragalactic emission, and gravitational processes between recombination and observation. Whilst it is established that non-Gaussianity from the correlation between the integrated-Sachs–Wolfe (ISW) effect and gravitational lensing can significantly bias primordial non-Gaussianity (PNG) searches, recent work by Hill suggests that other combinations of secondary anisotropies can also produce significant biases. Building on that work, we use the WebSky and Sehgal et al. simulations to perform an extensive examination of possible biases to PNG measurements for the local, equilateral and orthogonal shapes. For a Planck-like CMB experiment, without foreground cleaning, we find significant biases from cosmic infrared background (CIB)-lensing and thermal Sunyaev–Zel’dovich (tSZ)-lensing bispectra for the local and orthogonal templates, and from CIB and tSZ bispectra for the equilateral template. For future experiments, such as the Simons Observatory, biases from correlations between the ISW effect and the tSZ and CIB will also become important. Finally, we investigate the effectiveness of foreground-cleaning techniques to suppress these biases. We find that the majority of these biases are effectively suppressed by the internal-linear combination method with a total bias below the $1\, \sigma$ statistical error for both experiments. However, the small total bias arises from the cancellation of several $1\, \sigma$ biases for Planck-like experiments and $2\, \sigma$ biases for SO-like. As this cancellation is likely sensitive to the modelling, to ensure robustness against these biases, we recommend that explicit removal methods should be used.

Astronomy & Astrophysics↗
DOE OSTI2021

Advanced extraction of the deuteron charge radius from electron-deuteron scattering data

To extract the charge radius of the proton, $r_{p}$, from the electron scattering data, the PRad collaboration at Jefferson Lab has developed a rigorous framework for finding the best functional forms - the fitters - for a robust extraction of $r_{p}$ from a wide variety of sample functions for the range and uncertainties of the PRad data. In this work we utilize and further develop this framework. Herein we discuss methods for searching for the best fitter candidates as well as a procedure for testing the robustness of extraction of the deuteron charge radius, $r_{d}$, from parameterizations based on elastic electron-deuteron scattering data. The ansatz proposed in this paper for the robust extraction of $r_{d}$, for the proposed low-$Q^{2}$ DRad experiment at Jefferson Lab, can be further improved once there are more data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Neoclassical Tearing Mode Seeding by Nonlinear Three-Wave Interactions in Tokamaks

We report the experimental observation of seed magnetic island formation by nonlinear three-wave coupling of magnetic island triplets. In this experiment, disruptive 2,1 islands are seeded by the coupling of 4,3 and 3,2 tearing modes to a central 1,1 sawtooth precursor. Three-wave interactions between these modes are conclusively identified by bispectral analysis, indicating fixed phase relationships in agreement with theory. Furthermore, this new observation of this seeding mechanism has important implications for future reactors that must operate in stable plasma equilibria, free of disruptive 2,1 islands.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Diamond channel-cut crystals for high-heat-load beam-multiplexing narrow-band X-ray monochromators

Next-generation high-brilliance X-ray photon sources call for new X-ray optics. Here we demonstrate the possibility of using monolithic diamond channel-cut crystals as high-heat-load beam-multiplexing narrow-band mechanically stable X-ray monochromators with high-power X-ray beams at cutting-edge high-repetition-rate X-ray free-electron laser (XFEL) facilities. The diamond channel-cut crystals fabricated and characterized in these studies are designed as two-bounce Bragg reflection monochromators directing 14.4 or 12.4 keV X-rays within a 15 meV bandwidth to 57 Fe or 45 Sc nuclear resonant scattering experiments, respectively. The crystal design allows out-of-band X-rays transmitted with minimal losses to alternative simultaneous experiments. Only ≲2% of the incident ∼100 W X-ray beam is absorbed in the 50 µm-thick first diamond crystal reflector, ensuring that the monochromator crystal is highly stable. Other X-ray optics applications of diamond channel-cut crystals are anticipated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Constraining long‐term model predictions for woody growth using tropical tree rings

The strength and persistence of the tropical carbon sink hinges on the long-term responses of woody growth to climatic variations and increasing CO 2 . However, the sensitivity of tropical woody growth to these environmental changes is poorly understood, leading to large uncertainties in growth predictions. Here, we used tree ring records from a Southeast Asian tropical forest to constrain ED2.2-hydro, a terrestrial biosphere model with explicit vegetation demography. Specifically, we assessed individual-level woody growth responses to historical climate variability and increases in atmospheric CO 2 (C a ). When forced with historical C a , ED2.2-hydro reproduced the magnitude of increases in intercellular CO 2 concentration (a major determinant of photosynthesis) estimated from tree ring carbon isotope records. In contrast, simulated growth trends were considerably larger than those obtained from tree rings, suggesting that woody biomass production efficiency (WBPE = woody biomass production:gross primary productivity) was overestimated by the model. The estimated WBPE decline under increasing C a based on model-data discrepancy was comparable to or stronger than (depending on tree species and size) the observed WBPE changes from a multi-year mature-forest CO 2 fertilization experiment. In addition, we found that ED2.2-hydro generally overestimated climatic sensitivity of woody growth, especially for late-successional plant functional types. The model-data discrepancy in growth sensitivity to climate was likely caused by underestimating WBPE in hot and dry years due to commonly used model assumptions on carbon use efficiency and allocation. To our knowledge, this is the first study to constrain model predictions of individual tree-level growth sensitivity to C a and climate against tropical tree-ring data. Our results suggest that improving model processes related to WBPE is crucial to obtain better predictions of tropical forest responses to droughts and increasing C a . Finally, more accurate parameterization of WBPE will likely reduce the stimulation of woody growth by C a rise predicted by biosphere models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Self-Sealing Mafic Sills for Carbon and Hydrogen Storage

Tabular igneous intrusions (sills) are common features in sedimentary basins and have the potential to be useful seals for fluids (e.g., CO 2 or H 2 ) in geological storage scenarios, and may be important as the need for geologic carbon sequestration and alternative fuel storage increases. This is advantageous in regions without ready access to large-volume reservoirs in depleted hydrocarbon plays and saline aquifers, like the northeastern United States. Moreover, geological H 2 storage requires more demanding conditions than typically associated with oil and gas. An enhanced seal will have the properties of a traditional seal - competent, low permeability, and laterally extensive - with the addition of being able to self-seal pre-existing and induced fractures. Self-sealing will occur along fluid pathways like fractures where CO 2 , water, and minerals like plagioclase, olivine, and pyroxene react together. Dolerite sills from the Gettysburg Basin, Pennsylvania, have remarkably low permeability and homogeneous compositions that include minerals that will readily react with CO 2 dissolved in water. Here, we characterize the physical properties and chemical gradients within several mafic sills cored in five boreholes. In addition, preliminary CO 2 -reaction experiments on dolerite samples demonstrated rapid carbonate mineralization.

58 GEOSCIENCES↗