Search NASA⌕ Search

SEARCH · Search NASA

Results for “localization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Localized High Concentration Electrolyte Behavior near a Lithium-Metal Anode Surface

Wide-scale practical application of rechargeable lithium-metal batteries remains a significant challenge due to dendrite growth. To overcome this challenge, electrolytes must be designed to allow for the formation of protective solid electrolyte interphase (SEI) layers on the highly reactive lithium-metal anode (LMA) surfaces. Recently, novel localized high-concentration electrolytes (LHCEs) were introduced as a potential solution to enable dendrite-free cycling of LMAs, by using an inert solvent to “dilute” the high concentration electrolytes. Ideally, the diluent itself does not dissolve the salt but is miscible with the solvent to form a localized high concentrated salt/solvent cluster surrounded by the diluent. However, detailed structure and potential surface reactions that may take place in LHCE environment are not yet clear. In this work, we investigated the reactivity of a 1M lithium bis(fluorosulfonyl)imide (LiFSI) in a mixture of dimethoxyethane (DME)/Tris(2,2,2-trifluoroethyl)orthoformate (TFEO) (1:3 by mol) electrolyte near a Li metal surface based on density functional theory and ab-initio molecular dynamics (MD) simulations. Selected liquid interfacial configurations were obtained from classical MD simulasults indicate that when salt and TFEO molecules are close to each other and to the surface, fluorine anions resulting from the fast salt anion decomposition can trigger a cascade of reactions that lead to the decomposition of TFEO. However, if the Li cation is initially solvated by DME and the anion forming a complex, the stability of the anion increases significantly. The Li solvated structure is implied in the LHCE concept; however statistically the larger amount of TFEO molecules suggest also the first scenario leading to TFEO decomposition. Therefore, the broader implication of our simulations is that the defluorination of TFEO may contribute, together with the anion decomposition, to the observed rapid formation of a stable SEI on the surface of the lithium metal; consequently, favorably affecting the stability of LMAs during battery operation.

Zheng, Yu↗
DOE OSTI2024

Effects of edge-localized electron cyclotron current drive on edge-localized mode suppression by resonant magnetic perturbations in DIII-D

Abstract According to recent DIII-D experiments (Logan et al 2024 Nucl. Fusion 64 014003), injecting edge localized electron cyclotron current drive (ECCD) in the counter-plasma-current (counter- I p ) direction reduces the n = 3 resonant magnetic perturbation (RMP) current threshold for edge-localized mode (ELM) suppression, while co- I p ECCD during the suppressed ELM phase causes a back transition to ELMing. This paper presents nonlinear two-fluid simulations on the ECCD manipulation of edge magnetic islands induced by RMP using the TM1 code. In the presence of a magnetic island chain at the pedestal-top, co- I p ECCD is found to decrease the island width and restore the initially degraded pedestal pressure when its radial deposition location is close to the rational surface of the island. With a sufficiently strong co- I p ECCD current, the RMP-driven magnetic island can be healed, and the pedestal pressure fully recovers to its initial ELMing state. On the contrary, counter- I p ECCD is found to increase the island width and further reduce the pedestal pressure to levels significantly below the peeling-ballooning-mode limited height, leading to even stationary ELM suppression. These simulations align with the results from DIII-D experiments. However, when multiple magnetic island chains are present at the pedestal-top, the ECCD current experiences substantial broadening, and its effects on the island width and pedestal pressure become negligible. Further simulations reveal that counter- I p ECCD enhances RMP penetration by lowering the penetration threshold, with the degree of reduction proportional to the amplitude of ECCD current. For the ∼1 MW ECCD in DIII-D, the predicted decrease in the RMP penetration threshold for ELM suppression is approximately 20%, consistent with experimental observations. These simulations indicate that edge-localized ECCD can be used to either facilitate RMP-driven ELM suppression or optimize the confinement degradation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Stars in the local galactic thick disc and halo in Gaia EDR3: a catalogue of half a million local main-sequence stars with photometric metallicities

We present a catalogue of 551 214 main-sequence stars in the local (d < 2 kpc) Galactic thick disc and halo, based on a search of stars with large proper motions ($\mu _{\rm tot} \gt 40.0~\rm mas\, yr^{-1}$) in the Gaia Early Data Release 3. We derive photometric metallicity calibrated from the colour–luminosity–metallicity distribution of 20 047 stars with spectroscopic metallicities, collected from various spectroscopic surveys, including SDSS SEGUE/APOGEE, GALAH DR3, and LAMOST DR6. We combine these results to construct an empirical colour–magnitude–metallicity grid, which can be used to estimate photometric metallicities for low-mass metal-poor stars of K and M subtypes from their absolute G magnitude and colour values. We find that low-mass, high-velocity stars in our catalogue share similar kinematics as reported in recent studies of more luminous Galactic halo stars. The pseudo-kinematic analysis of our sample recovers the main local halo structures, including the Gaia–Enceladus Stream and the Helmi stream; aside from these, the local halo stars appear to show a remarkably smooth distribution in velocity space. Since the future Gaia data release will provide radial velocity measurements for only a small number of our sample, our catalogue provides targets of high interest for the future spectroscopic observation programs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Measuring the Local Diffusion Coefficient with H.E.S.S. Observations of Very High-Energy Electrons

The HAWC Collaboration has recently reported the detection of bright and spatially extended multi-TeV gamma-ray emission from Geminga, Monogem, and a handful of other nearby, middle-aged pulsars. The angular profile of the emission observed from these pulsars is surprising, in that it implies that cosmic-ray diffusion is significantly inhibited within ~25 pc of these objects, compared to the expectations of standard Galactic diffusion models. This raises the important question of whether the diffusion coefficient in the local interstellar medium is also low, or whether it is instead better fit by the mean Galactic value. Here, we utilize recent observations of the cosmic-ray electron spectrum (extending up to ~20 TeV) by the H.E.S.S. Collaboration to show that the local diffusion coefficient cannot be as low as it is in the regions surrounding Geminga and Monogem. Instead, we conclude that cosmic rays efficiently diffuse through the bulk of the local interstellar medium. Among other implications, this further supports the conclusion that pulsars significantly contribute to the observed positron excess and provides strong evidence for spatially varying diffusion coefficients throughout the Milky Way.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Imaging the Local Charge Environment of Nitrogen-Vacancy Centers in Diamond

Characterizing the local internal environment surrounding solid-state spin defects is crucial to harnessing them as nanoscale sensors of external fields. This is especially germane to the case of defect ensembles which can exhibit a complex interplay between interactions, internal fields, and lattice strain. Working with the nitrogen-vacancy (NV) center in diamond, we show that local electric fields dominate the magnetic resonance behavior of NV ensembles at a low magnetic field. We propose a simple microscopic model that quantitatively captures the observed spectra for samples with NV concentrations spanning more than two orders of magnitude. Motivated by this understanding, we propose and implement a new method for the nanoscale localization of individual charges within the diamond lattice; our approach relies upon the fact that the charge induces a NV dark state which depends on the electric field orientation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Temperature drives local contributions to beta diversity in mountain streams: stochastic and deterministic processes

Community variation (i.e. beta diversity) in geographical coenoclines is of substantial interest in ecology, yet the elevational patterns in beta diversity are still understudied, and no general conclusions have been reached. Here, we explored local contributions to beta diversity (LCBD) of stream bacteria, diatoms and macroinvertebrates on mountainsides. Across all taxa, we revealed a general U-shaped LCBD-elevation relationships (LCBDer), suggesting higher uniqueness of community composition at the two ends of the elevational gradients. This pattern was confirmed by coenocline simulations based on observed communities, and supported by the dominance of species replacement in total beta diversity. Across mountains and taxonomic groups, temperature was the main environmental factor underlying elevational patterns in LCBD and its metric relatives, which were also mediated by local environmental variables. The observed magnitudes of U-shaped LCBDer across mountains and taxonomic groups were specifically related to the heterogeneity of stream morphology, and the mean annual temperature on each mountain. U-shaped LCBDer were strengthened by the occurrence of generalist species with large elevational ranges, while rare species had a lesser effect on the patterns. Raup-Crick beta diversity indicated that both stochastic and deterministic processes drove the community assembly, and the latter one was positively related to the magnitudes of LCBDer. Our synthesis across mountains and taxonomic groups clearly shows that there are consistent elevational patterns in LCBD among taxonomic groups, and that these patterns are explained by similar ecological mechanisms, producing a more complete picture in understanding and bridging the spatial variation in biodiversity under changing climate.

Wang, Jianjun↗
DOE OSTI2025

Surprising Relationship between Silicon Anode Calendar Aging and Electrolyte Components in a Localized High-Concentration Electrolyte System

Although localized high-concentration electrolytes (LHCEs) have been shown to improve the calendar lifetime of silicon anodes, the roles of the electrolyte constituents in calendar aging are not well understood. Here, in this work, we utilize a voltage hold protocol and an LHCE with varying molar ratios of lithium bis(fluorosulfonyl)imide (LiFSI), tetramethylene sulfone (TMS), and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) to probe the component roles during aging. Interestingly, the estimated calendar lifetime and irreversible lithium losses from the V-hold experiments are independent of the electrolyte formulations. Contrarily, the solid electrolyte interphase (SEI) composition depends on the electrolyte formulation. X-ray photoelectron spectroscopy shows that TMS-coordinated species decompose to form insoluble alkanes and lithium hydroxide (LiOH), while lithium fluoride (LiF) originates from the anion-coordination complex. The SEI composition does not appear to play a significant role in the silicon anode passivity, as measured by parasitic current, suggesting that the SEI-electrolyte interactions dictate the calendar aging mechanisms.

Si anode↗
DOE OSTI2019

High-performance silicon anodes enabled by nonflammable localized high-concentration electrolytes

Silicon (Si) anode is regarded as one of the most promising alternatives to graphite for high energy density lithium ion batteries (LIBs), but their practical applications have been hindered by high volume change, limited cycle life and safety concerns. In this work we developed nonflammable localized high concentration electrolytes (LHCEs) for Si-based anodes. The LHCEs enabled the Si anodes with significantly enhanced electrochemical performances comparing to the conventional carbonate electrolytes with high content of fluoroethylene carbonate (FEC). The LHCE with only 1.2 wt% FEC can further improve the long-term cycling stability of Si-based anodes. When coupled with a LiNi0.3Mn0.3Co0.3O2 cathode, the full cells using this nonflammable LHCE could maintain >90% capacity after 600 cycles at C/2 rate, demonstrate excellent rate capability and cycling stability at elevated temperatures and high loadings. This work casts new insights in electrolyte development from the perspective of in-situ Si/electrolyte interphase protection for high energy density LIBs with Si anodes.

Silicon anode, electrolyte, nonflammable, localize↗
DOE OSTI2023

Localized High-Concentration Electrolytes Get More Localized

Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media, despite having complex chemical composition and atomistic solvation structures, thus leaving a knowledge gap of microstructural characteristics. A promising electrolyte system design has recently been developed with the title of a localized high-concentration electrolyte (LHCE). These electrolytes are a summation of three components – a charge-carrying salt, a solvent that solvates the salt, and a diluent that is sparingly interactive with the salt in terms of ion solvation. This creates the perception of a high-concentration electrolyte (HCE) with high anion-cation interactions that supports a salt-derived, stable solid-electrolyte interphase, while an LHCE improves bulk electrolyte properties, such as ionic conductivity and viscosity, when compared to an HCE. Much trial by error design of this LHCE concept has been supported by simulations to confirm ionic interactions, cycling data to confirm cell stability, and post-mortem analysis to provide evidence of mechanisms. However, a systematic design to extend the capabilities of LHCEs is still to be desired. Here, we analyzed a specific LHCE mixture to dictate the best viable mixture that extends the localization of solvation structures while maintaining viable cell-level capabilities. We seek to observe and understand solvent-to-salt interactions that impact electrolyte performance. These interactions range from single-ion solvation, multidentate interactions (i.e., solvation-driven clustering), to more widespread network-level interactions. With the support of both experimental and computational analysis of different electrolyte features, we have begun a methodology of formulating the most ideal LHCE mixtures for improving the cyclability of high-capacity battery chemistries.

25 ENERGY STORAGE↗
DOE OSTI2020

Direct nanoscale mapping of open circuit voltages at local back surface fields for PERC solar cells

The open circuit voltage (V OC) is a critical and common indicator of solar cell performance as well as degradation, for panel down to lab-scale photovoltaics. Detecting V OC at the nanoscale is much more challenging, however, due to experimental limitations on spatial resolution, voltage resolution, and/or measurement times. Accordingly, in this work an approach based on Conductive Atomic Force Microscopy is implemented to directly detect the local V OC , notably for monocrystalline Passivated Emitter Rear Contact (PERC) cells which are the most common industrial-scale solar panel technology in production worldwide. This is demonstrated with cross-sectioned monocrystalline PERC cells around the entire circumference of a poly-Aluminum-Silicide via through the rear emitter. The V OC maps reveal a local Back Surface Field extending ~2 μm into the underlying p-type Si absorber due to Al in-diffusion as designed. Such high spatial resolution methods for photovoltaic performance mapping are especially promising for directly visualizing the effects of processing parameters, as well as identifying signatures of degradation for silicon and other solar cell technologies.

14 SOLAR ENERGY↗
DOE OSTI2020

Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

We demonstrate a first-principles screening methodology as an effective tool to explore electrolyte formulations for the new generation of high energy density rechargeable batteries. We study the liquid structure and electronic properties in dilute electrolytes, high concentration electrolytes (HCE), and localized high concentration electrolytes (LHCE), with focus on electrolyte formulations based on lithium bis(fluorosulfonyl)imide (LiFSI), dimethyl carbonate (DMC), and bis(2,2,2-trifluoroethyl) ether (BTFE) as a diluent. We describe the solvation complexes in the dilute electrolyte and explore structural changes triggered by the increase in lithium salt concentration for HCEs and the diluent effects in LHCEs. In HCE formulations, there is a 4-fold coordination environment of lithium-ions as in the dilute electrolyte, but the number of lithium-ion interactions with O atoms from FSI- anions dominates. In these solutions, the ability of the FSI- anions to interact with multiple lithium-ions allows complex 3D network formation and influences the reductive/oxidative behavior of the electrolyte. Interestingly, in LHCEs, the BTFE diluent molecules do not change the 3D solution structure when diluting the HCE formulation from 5.49 to 3.83 M. However, there is a composition threshold where the structural and electronic behavior may change. We show that diluting the HCE electrolyte with BTFE down to 1.77 M breaks the three-dimensional solution structure into an island-like solvation complex. We relate these structural changes to the electronic properties of the electrolytes finding a causal relationship between the reductive/oxidative behavior and the lithium-oxygen interaction mechanisms in the solvated complexes. The coordination with lithium-ions lowers the electrolyte LUMO and HOMO levels: the higher is the number of interactions with lithium-ions, the more likely the solvent molecule, FSI- anion, or diluent molecule is to be reduced and the less likely it is to become oxidized. The evolution of the solvated ion structure in HCE and LHCE suggests a close connection to a corresponding change in the lithium-ion transport mechanisms for these electrolytes.

anions, molecules, oxygen, solvents, electrolytes↗
DOE OSTI2019

Unified View of the Local Cation-Ordered State in Inverse Spinel Oxides

Cation ordering/disordering in spinel oxides plays a necessary role in the rich physical and chemical properties which are hallmarks of the structural archetype. A variety of cation-ordering motifs have been reported for spinel oxides with multiple cations residing on the octahedral site (or B-site). This has attracted tremendous attention from both experimental and theoretical communities in the last few decades. Yet, no unified view has been reached, presumably due to the richness of cation species and corresponding complex arrangements emergent in this large family of compounds. Here, local cation-ordered ground states of (inverse) spinel oxides with two different cations on the octahedral site have been thoroughly investigated using neutron and X-ray total scattering, and a comprehensive theory has been proposed to explain the commonly observed cation-ordered polymorphs. It is found that a cation-zigzag-ordered structure (space group P4122) is the ground state for inverse spinel oxides with a pure or strong ionic lattice, while a cation-linear-ordered arrangement (space group Imma) emerges when one of the B-site cations forms very strong directional covalent bonds with lattice oxygen. The degree and length scale of cation ordering is strongly correlated with the charge and ionic radius difference between the two octahedral site cations. More complicated cation ordering schemes can be formed when there is a concomitant charge and orbital ordering which fall on a similar energy scale. This can lead to the formation of orbital-driven cation clusters or the broad concept of “molecules” in solid- state compounds. It is anticipated these findings will help to better understand the observed physical properties of spinel oxides and thus facilitate design strategies for improved functional materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

For the past 50 years, researchers have sought molecular models that can accurately reproduce water’s microscopic structure and thermophysical properties across broad ranges of its complex phase diagram. Herein, molecular dynamics simulations with the many-body MB-pol model are performed to monitor the thermodynamic response functions and local structure of liquid water from the boiling point down to deeply supercooled temperatures at ambient pressure. The isothermal compressibility and isobaric heat capacity show maxima near 223 K, in excellent agreement with recent experiments, and the liquid density exhibits a minimum at ~208 K. A local tetrahedral arrangement, where each water molecule accepts and donates two hydrogen bonds, is found to be the most probable hydrogen-bonding topology at all temperatures. Further, this work suggests that MB-pol may provide predictive capability for studies of liquid water’s physical properties across broad ranges of thermodynamic states, including the so-called water’s “no man’s land” which is difficult to probe experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗