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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Operando detection of Li plating during fast charging of Li-ion batteries using incremental capacity analysis

A major challenge that limits fast charging of Li-ion batteries is lithium (Li) plating on the graphite electrode. Furthermore, it remains challenging to detect and diagnose Li plating in operando during charging. In this work, incremental capacity (IC) analysis is applied while charging graphite-NMC pouch cells over a range of rates from C/2 to 4C. Three-electrode pouch cell measurements and post-mortem SEM imaging was performed to demonstrate that the onset of Li plating is correlated with a specific IC peak. IC analysis was also applied to study the fast-charge performance of multi-layer pouch cells with 3-D anode architectures. The results demonstrate that: 1) IC curves have a characteristic peak that is an indicator of Li plating during fast charging, which grows in magnitude as charging rate increases; 2) the plating IC peak correlates with the voltage minimum of the graphite anode, indicating a transition from intercalation to plating; 3) the plating IC peak is sensitive to small amounts of Li plating; 4) IC analysis can be applied to study Li plating in novel cell architectures; 5) the plating IC peak evolves during extended fast-charge cycling, which is a result of reduced Li plating as the Li inventory decreases.

25 ENERGY STORAGE↗
DOE OSTI2025

Dynamic control of molecular transport MXene transistor membranes

Controlled spatial confinement and surface properties of lamellar 2D nanomaterial membranes could enhance many precision separation processes. Traditionally, researchers view channel dimensions, surface properties, and permeation rates of these membranes as intrinsic properties that cannot be modulated in operando. We report that gate voltage applied to the conducting laminar MXene membrane can modulate the permeation rate of ions and neutral solutes, as well as its effective size rejection. In operando wide-angle x-ray scattering measurements reveal that these changes are not driven by electrically induced variations in the d spacing of the MXene layers. Instead, experimental data and continuum electrokinetic modeling reveal that ion transport through the MXene channels is primarily affected by Donnan equilibrium at the membrane-solution interface. We also report a strong increase in the permeation rates through the membrane under a low-frequency ac voltage gating regime that we attribute to diffusioosmotic flow oscillations induced in the membrane. Overall, MXene “transistor” membranes provide a previously unidentified approach to dynamic control of molecular separations.

Pendse, Aaditya [Lawrence Livermore National Labor↗
DOE OSTI2023

Evaluation of liquid cloud albedo susceptibility in E3SM using coupled eastern North Atlantic surface and satellite retrievals

The impact of aerosol number concentration on cloud albedo is a persistent source of spread in global climate predictions due to multi-scale, interactive atmospheric processes that remain difficult to quantify. We use 5 years of geostationary satellite and surface retrievals at the US Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) eastern North Atlantic (ENA) site in the Azores to evaluate the representation of liquid cloud albedo susceptibility for overcast cloud scenes in the DOE Energy Exascale Earth System Model version 1 (E3SMv1) and provide possible reasons for model–observation discrepancies. The overall distribution of surface 0.2 % CCN concentration values is reasonably simulated, but simulated liquid water path (LWP) is lower than observed and layer mean droplet concentration (N d ) comparisons are highly variable depending on the N d retrieval technique. E3SMv1's cloud albedo is greater than observed for given LWP and N d values due to a lower cloud effective radius than observed. However, the simulated albedo response to N d is suppressed due to a correlation between the solar zenith angle (SZA) and N d created by the seasonal cycle that is not observed. Controlling for this effect by examining the cloud optical depth (COD) shows that E3SMv1's COD response to CCN concentration is greater than observed. For surface-based retrievals, this is only true after controlling for cloud adiabaticity because E3SMv1's adiabaticities are much lower than observed. Assuming a constant adiabaticity in surface retrievals as done in top-of-atmosphere (TOA) retrievals narrows the retrieved ln N d distribution, which increases the cloud albedo sensitivity to ln N d to match the TOA sensitivity. The greater sensitivity of COD to CCN is caused by a greater Twomey effect in which the sensitivity of N d to CCN is greater than observed for TOA-retrieved N d , and once model–observation cloud adiabaticity differences are removed, this is also true for surface-retrieved N d . The LWP response to N d in E3SMv1 is overall negative as observed. Despite reproducing the observed LWP–N d relationship, observed clouds become much more adiabatic as N d increases, while E3SMv1 clouds do not, associated with more heavily precipitating clouds that are partially but not completely caused by deeper clouds and weaker inversions in E3SMv1. These cloud property differences indicate that the negative LWP–N d relationship is likely not caused by the same mechanisms in E3SMv1 and observations. The negative simulated LWP response also fails to mute the excessively strong Twomey effect, highlighting potentially important confounding factor effects that likely render the LWP–N d relationship non-causal. N d retrieval scales and assumptions, particularly related to cloud adiabaticity, contribute to substantial spreads in the model–observation comparisons, though enough consistency exists to suggest that aerosol activation, drizzle, and entrainment processes are critical areas to focus E3SMv1 development for improving the fidelity of aerosol–cloud interactions in E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Impact of surface hydrophilicity on the ordering and transport properties of bicontinuous microemulsions

Microemulsions (MEs) have many industrial applications, where recent developments have shown that MEs can be utilized for electrochemical applications, including potentially in redox flow batteries. However, understanding the structure and dynamics of these systems, including at a surface, is needed to direct and rationally control their electrochemical behavior. While bulk solution measurements have provided insight into their structure, their assembly at an interface also impacts the electron (to the electrode) and ion (across the surfactant) charge transfer processes in the system. To address this shortcoming, neutron reflectivity experiments and molecular simulations have been completed that document the near surface structure of a series of deuterated water (D 2 O)/polysorbate-20/toluene MEs on hydrophilic and amphiphilic surfaces. These results show that the microemulsions form complex layered structures near a hard electrode surface, where most layers are not purely one component. Decreasing the D 2 O concentration in the ME increases the number of and purity of the layers established on the solid surface. These lamellar-type layers transition from the surface to the bulk microemulsion as a series of mixed layers (i.e., containing oil, water, and surfactant) that are consistent with perforated lamellae. Additionally, these mixed lamellae appear to become more perforated with oil and water pathways on an amphiphilic surface. Furthermore, the purity and thickness of these layers will influence the accessibility of an electrode by redox active species, as well as ion transport required to satisfy the electroneutrality condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Sub-nanograin metal based high efficiency multilayer reflective optics for high energies

The present finding illuminates the physics of the formation of interfaces of metal based hetero-structures near layer continuous limit as an approach to develop high-efficiency W/B 4 C multilayer (ML) optics with ML periodicity varying d = 1.86–1.23 nm at a fixed number of layer pairs N = 400. The microstructure of metal layers is tailored near the onset of grain growth to control the surface density of grains resulting in small average sizes of grains to sub-nanometers. This generates concurrently desirable atomically sharp interfaces, high optical contrast, and desirable stress properties over a large number of periods, which have evidence through the developed ML optics. We demonstrate significantly high reflectivities of ML optics measured in the energy range 10–20 keV, except for d = 1.23 nm due to quasi-continuous layers. The reflectivities at soft gamma-rays are predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Study of Epoxy Sealant Layer for Use in Tank Bottom Refurbishment for the DOE EM Tank Waste R&D Program

This study addresses the DOE National Laboratory Program on Hanford Tank Waste Cleanup Research and Development, focusing on tank waste retrieval, transport, and closure. Millions of gallons of high-level waste are stored in the double shell tanks (DSTs) at Hanford site. The waste is stored in the primary tank, while the secondary shell acts as a buffer between the primary tank and environment. The DSTs’ bottoms could be corroded due to the corrosive waste properties and contents. Therefore, they are being emptied, and refurbishment is needed before waste storage continues. SRNL addresses the refurbishment of still operational DSTs bottoms with a two-layer refurbishment approach. We propose that the bottom layer consists of a high-density cementitious material to shield the epoxy top layer from radioactive residuals, while the top layer serves as an epoxy sealant. This work focuses on the experimental evaluation on the formulation and testing of the epoxy layer.

Blue, Kareen [Savannah River National Laboratory (↗
DOE OSTI2022

Large change of interlayer vibrational coupling with stacking in Mo 1-x W x Te 2

Stacking variations in quasi-two-dimensional materials can have an important influence on material properties, such as changing the topology of the band structure. Unfortunately, the weakness of van der Waals (vdW) interactions makes it difficult to compute the stacking dependence of properties, and even in a material as simple as graphite the stacking energetics remain unclear. Mo 1 - x W x Te 2 is a material in which three differently stacked phases are conveniently accessible by temperature changes: 1 T ' , T d * , and the reported Weyl semimetal phase T d . Additionally, the transitions proceed via layer sliding, and the corresponding interlayer shear mode (ISM) is relevant not just for the stacking energetics but also for understanding the relationship between Weyl physics and structural changes. However, the interlayer interactions of Mo 1 - x W x Te 2 are not well understood, with wide variation in computed properties. We report inelastic neutron scattering of the ISM in a Mo 0.91 W 0.09 Te 2 crystal. The ISM energies are generally consistent with the linear chain model, as expected given the weak interlayer interaction, though there are some discrepancies from predicted intensities. However, the interlayer force constants K x in the T d * and 1 T ' phases are substantially weaker than that of T d at 75(3) and 83(3)%, respectively. Considering that the relative positioning of atoms in neighboring layers is approximately the same regardless of overall stacking, our results suggest that longer-range influences, such as stacking-induced electronic band-structure changes, may be responsible for the substantial change in the interlayer vibrational coupling and thus the C 55 elastic constant. These findings should elucidate the stacking energetics of Mo 1 - x W x Te 2 and other vdW layered materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Doping evolution of the Mott–Hubbard landscape in infinite-layer nickelates

The recent observation of superconductivity in N d 0.8 S r 0.2 N i O 2 has raised fundamental questions about the hierarchy of the underlying electronic structure. Calculations suggest that this system falls in the Mott–Hubbard regime, rather than the charge-transfer configuration of other nickel oxides and the superconducting cuprates. Here, we use state-of-the-art, locally resolved electron energy-loss spectroscopy to directly probe the Mott–Hubbard character of N d 1 − x S r x N i O 2 . Upon doping, we observe emergent hybridization reminiscent of the Zhang–Rice singlet via the oxygen-projected states, modification of the Nd 5d states, and the systematic evolution of Ni 3d hybridization and filling. These experimental data provide direct evidence for the multiband electronic structure of the superconducting infinite-layer nickelates, particularly via the effects of hole doping on not only the oxygen but also nickel and rare-earth bands.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Design and physics basis for the upcoming DIII-D SAS-VW campaign to quantify tungsten leakage and transport in a new slot divertor geometry

A set of experiments are planned to exploit the high SOL collisionality enabled by a tightly baffled slot divertor geometry to suppress tungsten leakage in DIII-D. A toroidal row of graphite tiles from the Small Angle Slot (SAS) divertor is being coated with 10–15 μ m of tungsten. New spectroscopic viewing chords with in-vacuo optics will measure the W gross erosion source from the divertor surface with high spatial and temporal resolution. In parallel, the bottom of the SAS divertor is changed from a flat to a ‘V’ shape. New SOLPS-ITER/DIVIMP simulations conducted with drifts using the planned ‘V’ shape predict a substantial reduction in W sourcing and SOL accumulation in either B × ∇B direction relative to either the old SAS divertor shape or the open, lower divertor. Dedicated studies are planned to carefully characterize the level of W sourcing, leakage, and scrape-off-layer (SOL) accumulation in DIII-D over a wide range of plasma scenarios. Various actuators will be assessed for their efficacy in further reducing high-Z impurity sources and leakage from the slot divertor geometry. Finally, this coupled code-experiment validation effort will be used to stress-test physics models and build confidence in extrapolations to advanced, high-Z divertor geometries for next-step devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Mixed Cationic and Anionic Redox in Ni and Co Free Chalcogen-Based Cathode Chemistry for Li-Ion Batteries

Mixed cationic and anionic redox cathode chemistry is emerging as conventional cationic-redox of transition metal based layered oxides are reaching their theoretical capacity limit. However, these anionic redox in transition metal oxide-based cathodes attained by taking excess lithium has resulted in stability issues due to weak metal - oxygen ligand covalency. Here, we present an alternative approach of improving metal - ligand covalency by introducing less electronegative chalcogen ligand (sulfur) in the cathode structural framework where the metal dband penetration into ligand p-band thereby utilizing reversible mixed anionic and cationic redox chemistry. Through this design strategy, we report possibility of developing a new family of layered cathode materials when partially filled d orbital redox couples like Fe 2+/3+ are introduced in the Li-ion conducting phase (Li 2 SnS 3 ). Further, the electron energy loss spectroscopy (EELS) and X-ray absorption near-edge structure (XANES) analysis are used to qualitatively identify the charge contributors at the metal and ligand sites during Li + extraction. The detailed high-resolution transmission electron microscopy (HR-TEM) and high annular dark field-scanning transmission electron microscopy (HAADF-STEM) investigation reveal the multi redox induced structural modifications and its surface amorphization with nanopore formation during cycling. Findings from this study will shed light on designing Ni and Co free chalcogen cathodes and various functional materials in the chalcogen based dual anionic and cationic redox cathode avenue.

25 ENERGY STORAGE↗
DOE OSTI2020

T d to 1 T' structural phase transition in the WTe 2 Weyl semimetal

Elastic neutron scattering on a single crystal combined with powder x-ray diffraction measurements were carried out to investigate how the crystal structure evolves as a function of temperature in the Weyl semimetal WTe 2 . Here, a sharp transition from the low-temperature orthorhombic phase T d to the high-temperature monoclinic phase 1T' was observed at ambient pressure in the single crystal near ~565 K. Unlike in MoTe 2 , the solid-solid transition from T d to 1T' occurs without the cell doubling of the intermediate T d * phase with AABB (or ABBA) layer stacking. In powders, however, the thermal transition from the Td to the 1T' phase was broadened and a two-phase coexistence was observed until 700 K, well above the structural transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Method and system for preparing polycrystalline group III metal nitride

A process of preparing polycrystalline group III nitride chunks comprising the steps of (a) placing a group III metal inside a source chamber; (b) flowing a halogen-containing gas over the group III metal to form a group III metal halide; (c) contacting the group III metal halide with a nitrogen-containing gas in a deposition chamber containing a foil, the foil comprising at least one of Mo, W, Ta, Pd, Pt, Ir, or Re; (d) forming a polycrystalline group III nitride layer on the foil within the deposition chamber; (e) removing the polycrystalline group III nitride layer from the foil; and (f) comminuting the polycrystalline group III nitride layer to form the polycrystalline group III nitride chunks, wherein the removing and the comminuting are performed in any order or simultaneously.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Encapsulation of thermal energy storage media

In one embodiment, a metal-plated polymer object includes a polymer surface, a first metal layer that has been applied to the polymer surface to render it electrically conductive, and a second metal layer that has been deposited on the first metal layer.

Dhau, Jaspreet↗
DOE OSTI2023

Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor $\mathrm{La_3Ni_2O_7}$under pressure

Motivated by the recently reported high-temperature superconductivity in the bilayer La 3 Ni 2 O 7 (LNO) under pressure, we comprehensively study this system using ab initio techniques. The Ni 3d orbitals have a large bandwidth at ambient pressure, increasing by ~22% at 29.5 GPa. Without electronic interactions, the Ni d 3z 2 -r 2 orbitals form a bonding-antibonding molecular orbital state via the O p z inducing a “dimer” lattice in the LNO bilayers. The Fermi surface consists of two-electron sheets with mixed e g orbitals and a hole pocket defined by the d 3z 2 -r 2 orbital, suggesting a Ni two-orbital minimum model. Different from the infinite-layer nickelate, we obtained a large interorbital hopping between d 3z 2 -r 2 and d x 2 -y 2 states in LNO, caused by the ligand “bridge” of in-plane O p x or p y orbitals connecting those two orbitals, inducing d-p σ-bonding characteristics. The competition between the intraorbital and interorbital hoppings leads to an interesting dominant spin stripe (π,0) order because of bond ferromagnetic tendencies via the recently discussed “half-empty” mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Method and apparatus for real time, in situ sensing and characterization of roughness, geometrical shapes, geometrical structures, composition, defects, and temperature in three-dimensional manufacturing systems

Methods and apparatuses for manufacturing are disclosed, including (a) providing an apparatus having: a laser; scanner; powder injection system; powder spreading system; dichroic filter; imager-and-processor; and computer; (b) programming the computer with specifications of a sample; (c) using the computer to set initial parameters based on the sample specifications; (d) adjusting a stage to position the sample; (e) focusing and scanning electromagnetic radiation onto the sample while powder is concurrently injected onto the sample in order to deposit a layer; (f) capturing two-dimensional images of the sample and probing the sample to determine whether the deposited layer was manufactured per the specifications; (g) use the computer to adjust the three-dimensional manufacturing parameters based on the determination made in step (f) prior to additively manufacturing a subsequent layer or making repairs; and (h) repeating steps (d), (e), (f), and (g) until the manufacture is complete. Other embodiments are described and claimed.

Liu, Jian↗
DOE OSTI2020

Self-consistent theory of the Darrieus–Landau and Rayleigh–Taylor instabilities with self-generated magnetic fields

The Rayleigh–Taylor (RT) and Darrieus–Landau (DL) instabilities are studied in an inertial confinement fusion context within the framework of small critical-to-shell density ratio D R and weak acceleration regime, i.e., large Froude number Fr. The quasi-isobaric analysis in Sanz et al. is completed with the inclusion of non-isobaric and self-generated magnetic-field effects. The analysis is restricted to perturbation wavelengths k~1 larger than the conduction length scale at the ablation front, yet its validity ranges from wavelengths shorter and larger than the conduction layer width (distance between the ablation front and the critical surface). The use of a sharp boundary model leads to a single analytical expression of the dispersion relation encompassing both instabilities. The two new effects come into play by modifying the perturbed mass and momentum fluxes at the ablation front. The momentum flux (perturbed pressure at the spike) is the predominant stabilizing mechanism in the RT instability (overpressure) and the driving mechanism in the DL instability (underpressure). The non-isobaric effects notably modify the scaling laws in the DL limit, leading to an underpressure scaling as ~k –11/15 rather than ~k –2/5 obtained in the quasi-isobaric model. The magnetic fields are generated due to misalignment between pressure and density gradients (Biermann battery effect). They affect the hydrodynamics by bending the heat flux lines. Within the framework of this paper, they enhance ablation, resulting in a stabilizing effect that peaks for perturbation wavelengths comparable to the conduction layer width. Here, the combination of parameters D R Fr 2/3 defines the region of predominance of each instability in the dispersion relation. It is proven that the DL region falls outside of the parameter range in inertial confinement fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗