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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Pressure-stimulus-responsive behaviors of core–shell InP/ZnSe nanocrystals: remarkable piezochromic luminescence and structural assembly

Piezochromic luminescence materials with optical properties can be adjusted (the colors most sensitive to the human eye range from red to green) to provide powerful means for information acquisition in various applications. Inorganic quantum dots, typically based on heavy metals such as cadmium and lead, have congenital advantages as luminescence materials, including strong inoxidizability and excellent photoelectric properties. However, small band-gap shifts under pressure have hindered the development of inorganic-based piezochromic materials. In this study, we combined in situ high-pressure photoluminescence (PL) and absorption measurements with synchrotron X-ray scattering spectra to elucidate the remarkable modulation of optical properties and morphologies by pressure, particularly that of the piezochromic luminescence, in all-inorganic core–shell InP/ZnSe nanocrystals (NCs). We observed a stepwise PL color change from red to green, and an ultrabroad bandgap tunability of 0.46 eV was observed from 1.99 to 2.45 eV in the pressure range of 14.2 GPa for InP/ZnSe NCs. Moreover, two-dimensional (2D) InP/ZnSe nanosheets were synthesized by the stress-driven attachment of nanoparticles. These results demonstrate the ability of the pressure-stimulus response to trigger remarkable piezochromic luminescence and 2D nanosheet assembly in InP/ZnSe NCs, which paves the way for new applications of all-inorganic InP-based semiconductor NCs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Strong metal–support bonding enhanced thermal stability in Au–Al 2 O 3 core–shell nanowires characterized by in situ transmission electron microscopy

In this study, the thermal stability of Au–Al 2 O 3 core–shell and Au nanowires was investigated by in situ scanning transmission electron microscopy and other techniques. Here, the nanowires were synthesized by the helium droplets method and deposited on various substrates. The in situ characterization of Au–Al 2 O 3 thermal stability demonstrated a substantially enhanced stability as compared to that of pure Au nanowires, which can be a transformative approach to design more durable Au-based nanocatalysts. Our study also revealed the existence of strong metal–support bonding in the Au/Al 2 O 3 system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unraveling electrochemo-mechanical aspects of core–shell composite cathode for sulfide based all-solid-state batteries

All-solid-state lithium batteries (ASSLBs) are emerging as promising next-generation batteries for electric vehicles owing to their high energy densities and safety features. However, challenges such as inadequate material percolation and low cathode utilization often hinder their potential. This paper presents a core–shell approach to optimize the cathode active material (CAM) utilization. The resultant CAM composite showed high ionic conductivity, a highly dense microstructure with <10% porosity, and minimal stack pressure changes during electrochemical cycling. The maximum CAM utilization was achieved while effectively mitigating electrochemo-mechanical side reactions by applying a uniformly coated Li 6 PS 5 Cl solid electrolyte layer (≈500 nm) and a LiNbO 3 buffer layer (≈10 nm) onto LiNi 0.8 Mn 0.1 Co 0.1 O 2 particles (LPSCl@LNO@NMC). The engineered LPSCl@LNO@NMC composites, which incorporated a 5 wt% LPSCl coating on LNO@NMC powders, exhibited a dense microstructure that enhanced the mechanical stability at the cathode. Sulfide-based solid electrolyte (SSE)/SSE contact provided better ionic pathways within the composite and increased CAM utilization. Thus, an enhanced reversible capacity (197 mA h g -1 ) and exceptional high-rate cycling performance (86.3% capacity retention after 1000 cycles at 2C) were observed. These findings pave the way for the advancement and commercialization of high-performance ASSLBs.

25 ENERGY STORAGE↗
DOE OSTI2021

SN 2018ijp: the explosion of a stripped-envelope star within a dense H-rich shell?

In this work, we discuss the outcomes of the follow-up campaign of SN 2018ijp, discovered as part of the Zwicky Transient Facility survey for optical transients. Its first spectrum shows similarities to broad-lined Type Ic supernovae around maximum light, whereas later spectra display strong signatures of interaction between rapidly expanding ejecta and a dense H-rich circumstellar medium, coinciding with a second peak in the photometric evolution of the transient. This evolution, along with the results of modeling of the first light-curve peak, suggests a scenario where a stripped star exploded within a dense circumstellar medium. The two main phases in the evolution of the transient could be interpreted as a first phase dominated by radioactive decays, and a later interaction-dominated phase where the ejecta collide with a pre-existing shell. We therefore discuss SN 2018jp within the context of a massive star depleted of its outer layers exploding within a dense H-rich circumstellar medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Multidimensional low-Mach number time-implicit hydrodynamic simulations of convective helium shell burning in a massive star

A realistic parametrization of convection and convective boundary mixing in conventional stellar evolution codes is still the subject of ongoing research. Furthermore, to improve the current situation, multidimensional hydrodynamic simulations are used to study convection in stellar interiors. Such simulations are numerically challenging, especially for flows at low Mach numbers which are typical for convection during early evolutionary stages. We explore the benefits of using a low-Mach hydrodynamic flux solver and demonstrate its usability for simulations in the astrophysical context. Simulations of convection for a realistic stellar profile are analyzed regarding the properties of convective boundary mixing. The time-implicit Seven-League Hydro (SLH) code was used to perform multidimensional simulations of convective helium shell burning based on a 25 M ⊙ star model. The results obtained with the low-Mach AUSM + -up solver were compared to results when using its non low-Mach variant AUSM B + -up. We applied well-balancing of the gravitational source term to maintain the initial hydrostatic background stratification. The computational grids have resolutions ranging from 180 × 90 2 to 810 × 540 2 cells and the nuclear energy release was boosted by factors of 3 × 10 3 , 1 × 10 4 , and 3 × 10 4 to study the dependence of the results on these parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Optical constants of magnetron sputtered Pt thin films with improved accuracy in the N- and O-electronic shell absorption regions

We introduce an experimental, self-consistent determination of the optical constants (refractive index) of Pt using a combination of photoabsorption and reflectance data in the photon energy range 25–778 eV, which includes the N- and O-shell electronic absorption edges of Pt. We compare our new experimental values with Pt optical constant data sets from the literature. Our Pt optical constant values demonstrate highly resolved absorption-edge fine structure around the O 2,3 and N 6,7 edges in both the absorptive and dispersive portions of the refractive index, which were missing in the earlier literature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Pushered single shell implosions for mix and radiation trapping studies using high-Z layers on National Ignition Facility

Pushered Single Shells (PSSs) are another approach to Inertial Confinement Fusion implosions that employ high-Z materials in the innermost capsule layer (pusher) as a means to enhance radiation trapping and lower core ignition requirements. However, adding high-Z materials can also increase losses due to mix, provide extra tamping, and make the capsule emission opaque to x-ray diagnostics. The first PSS implosions performed on the National Ignition Facility use plastic ablators with a germanium (Ge) dopant as a high-Z surrogate in the pusher to isolate the effects of high-Z mix and radiation trapping without changing tamping. Using a 2-shock laser pulse, the PSS implosions are designed and symmetrized to reach 3.7 keV core temperatures. A low concentration (2.8%) Ge dopant is added to the innermost layer, and the resulting effects on mix and x-ray opacity are observed. The method of separated reactants is used to infer information about mixing between the deuterated plastic pusher and the capsule fill gas (25% tritium) from the resulting nuclear DT reactions. Radiation transport is studied via capsule emission x-ray spectroscopy and imaging. Both nuclear and x-ray data corroborate the hypothesis that the addition of Ge strongly affects the mix region through radiation losses but has a minimal effect on the core and the warm, unmixed regions. Simulations using diffusive and turbulent mix models agree qualitatively with data, but quantitative agreement may require hybrid mix models that can model the transitional regime between turbulence and diffusion. Simulations matching the observables show increased core radiation trapping when Ge is added.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Relativistic two-component projection-based quantum embedding for open-shell systems

In this work, we present a relativistic quantum embedding formalism capable of variationally treating relativistic effects, including scalar-relativity and spin–orbit coupling. We extend density functional theory (DFT)-in-DFT projection-based quantum embedding to a relativistic two-component formalism, where the full spin magnetization vector form is retained throughout the embedding treatment. To benchmark various relativistic embedding schemes, spin–orbit splitting of the nominally t 2g valence manifold of W(CO) 6 , exchange coupling of [(H 3 N) 4 Cr(OH) 2 Cr(NH 3 ) 4 ] 4+ , and the dissociation potential curve of WF 6 are investigated. The relativistic embedding formalism introduced in this work is well suited for efficient modeling of open-shell systems containing late transition metal, lanthanide, and actinide molecular complexes.

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

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Without rigorous symmetry constraints, solutions to approximate electronic structure methods may artificially break symmetry. In the case of the relativistic electronic structure, if time-reversal symmetry is not enforced in calculations of molecules not subject to a magnetic field, it is possible to artificially break Kramers degeneracy in open shell systems. This leads to a description of excited states that may be qualitatively incorrect. Despite this, different electronic structure methods to incorporate correlation and excited states can partially restore Kramers degeneracy from a broken symmetry solution. For single-reference techniques, the inclusion of double and possibly triple excitations in the ground state provides much of the needed correction. Formally, however, this imbalanced treatment of the Kramers-paired spaces is a multi-reference problem, and so methods such as complete-active-space methods perform much better at recovering much of the correct symmetry by state averaging. Using multi-reference configuration interaction, any additional corrections can be obtained as the solution approaches the full configuration interaction limit. A recently proposed “Kramers contamination” value is also used to assess the magnitude of symmetry breaking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Measurement of L-shell emission from mid-Z targets under non-LTE conditions using Transmission Grating Spectrometer and DANTE power diagnostics

In this work, we present the measurement of L-band emission from buried Sc/V targets in experiments performed at the OMEGA laser facility. The goal of these experiments was to study non-local thermodynamic equilibrium plasmas and benchmark atomic physics codes. The L-band emission was measured simultaneously by the time resolved DANTE power diagnostic and the recently fielded time integrated Soreq-Transmission Grating Spectrometer (TGS) diagnostic. The TGS measurement was used to support the spectral reconstruction process needed for the unfolding of the DANTE data. The Soreq-TGS diagnostic allows for broadband spectral measurement in the 120 eV–2000 eV spectral band, covering L- and M-shell emission of mid- and high-Z elements, with spectral resolution λ/Δλ = 8–30 and accuracy better than 25%. The Soreq-TGS diagnostic is compatible with ten-inch-manipulator platforms and can be used for a wide variety of high energy density physics, laboratory astrophysics, and inertial confinement fusion experiments.

Fraenkel, M. (ORCID:0000000291939544)↗
DOE OSTI2022

Observation and diagnostic application of Kr K-shell emission in magnetized liner inertial fusion experiments at Z

In a series of Magnetized Liner Inertial Fusion (MagLIF) experiments performed at the Z pulsed power accelerator of Sandia National Laboratories, beryllium liners filled with deuterium gas pressures in the 4–8 atm range and a tracer amount of krypton were imploded. At the collapse of the cylindrical implosion, temperatures in the 1–3 keV range and atom number densities of ∼1023 cm−3 were expected. The plasma was magnetized with a 10 T axial magnetic field. Krypton was added to the fuel for diagnosing implosion plasma conditions. Krypton K-shell line emission was recorded with the CRITR time-integrated transmission crystal x-ray spectrometer. The observation shows n = 2 to n = 1 line emissions in B-, Be-, Li-, and He-like Kr ions and is characteristic of the highest electron temperatures achieved in the thermonuclear plasma. Detailed modeling of the krypton atomic kinetics and radiation physics permits us to interpret the composite spectral feature, and it demonstrates that the spectrum is temperature sensitive. We discuss temperatures extracted from the krypton data analysis for experiments performed with several filling pressures.

Clapp, J. T. (ORCID:0000000219928146)↗
DOE OSTI2022

How transient effects can change the inferred plasma temperatures when using K-shell sulfur line ratios in a time dependent iron sulfide plasma

This paper describes how the steady state atomic kinetics approximation can underestimate the electron temperature determined from K-shell lines in ps-time-scale transient plasmas. In particular, we model the temperature determination of solid FeS targets used in opacity experiments at the Orion laser facility from the ratio of sulfur He-α to Ly-α lines. Such experiments use short-pulse lasers to heat a thin microdot of FeS buried in a plastic target to temperatures of more than 1 keV and densities of approximately 1–2 g/cm 3 . Using atomic kinetics calculations based on a temperature history from a radiation hydrodynamic simulation of the target evolution, the peak temperature inferred from the sulfur line ratios is 1.29 keV at 3.1 ps as compared with the input peak temperature of 1.41 keV at 2.0 ps. There is a time lag of 1.2 ps at the peak, and an overall 0.5 ps time lag in the temporal history of the temperature as the plasma cools over the next 10 ps.

Rilloraza, Francisco↗
DOE OSTI2023

Electron and ion spectroscopy of azobenzene in the valence and core shells

Azobenzene is a prototype and a building block of a class of molecules of extreme technological interest as molecular photo-switches. We present a joint experimental and theoretical study of its response to irradiation with light across the UV to x-ray spectrum. The study of valence and inner shell photo-ionization and excitation processes combined with measurement of valence photoelectron-photoion coincidence and mass spectra across the core thresholds provides a detailed insight into the site- and state-selected photo-induced processes. Photo-ionization and excitation measurements are interpreted via the multi-configurational restricted active space self-consistent field method corrected by second order perturbation theory. Using static modeling, we demonstrate that the carbon and nitrogen K edges of azobenzene are suitable candidates for exploring its photoinduced dynamics thanks to the transient signals appearing in background-free regions of the NEXAFS and XPS.

Chemistry↗
DOE OSTI2024

Effects of drive pulse shape on graded metal pushered single shell capsule implosions on the National Ignition Facility

Graded metal pushered single shells (PSS) are a viable alternative to low-Z capsules (Z is the atomic number) for indirect drive inertial confinement fusion implosions due to enhanced core tamping and radiation trapping, but they can be compromised by the pusher mixing with the fuel. We compare 2-shock and 3-shock laser pulses for Be/Cr PSS capsules filled with deuterium–tritium gas fuel at 6 mg/cc density. 1D radiation-hydrodynamic simulations predict higher core compression and, hence, ∼2× higher fusion yield for the 3-shock drive than for 2-shock. Nevertheless, we observe similar core ion temperatures and fusion yields for both drives. The implosion burn duration is 25% shorter and the core volume is ∼2.5× smaller for the 3-shock drive than for 2-shock, consistent with a higher compression. 1D LASNEX mix simulations using a buoyancy-drag model matching the measured yields also agree with the observed core sizes and burn durations and suggest ∼40% and ∼70% yield degradations for 2-shock and 3-shock drives due to hydrodynamic instabilities and atomic mix at the pusher–fuel interface. At the same time, 2D HYDRA simulations show that mid-mode (2–250) instability degradations are negligible for the 2-shock implosion (9%) and significant (45%) for 3-shock. Subtracting these from the 1D mix simulations, we infer similar degradations from high-mode instabilities and atomic mix for both drives. Due to its robustness to mid-mode instabilities, future pusher–gas mix studies will use the 2-shock drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Mitigation of hot-electron preheat from the two-plasmon-decay instability using silicon-doped plastic shells in direct-drive implosions on OMEGA

Hot electrons generated by the two-plasmon-decay (TPD) instability in laser-direct-drive implosions preheat the fuel and degrade performance. The mitigation of preheat using silicon-doped ablators (i.e., preheat is reduced by a factor of 1.40 ± 0.04) while decreasing the ratio of the laser spot diameter to the target diameter (⁠R b /R t⁠ ) to mitigate cross-beam energy transfer has been demonstrated on the OMEGA laser for quarter-critical laser intensities of 4.1 x 10 14 W/cm 2 ⁠, equivalent to an incident laser intensity of 8.3 x 10 14 W/cm 2 ⁠. The silicon dopant increases the electron temperature of the ablation plasma, which raises the intensity threshold for the onset of the TPD instability. These results show that implosion designs utilizing higher drive intensities can be used to achieve higher shell velocities, which are currently inaccessible with plastic ablators due to excessive preheat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Magic wavelengths near 800 nm for precision spectroscopy of an inner-shell transition in thulium atoms

Differential dynamic polarisability of the inner-shell clock transition at a wavelength of 1.14 μm in the thulium atom is measured by the method of precision laser spectroscopy in the spectral range of 800 – 860 nm. Experimental data approximated by a theoretical model yield the probability of the transition at λ = 809.5 nm: A{sub 809.5} = 460(70) s{sup −1}. The values of two magic wavelengths are obtained experimentally, namely, λ{sub m1} = 807.727(18) nm and λ{sub m2} = 813.3(2) nm, the wavelength of λ{sub m1} being determined for the first time. Main parameters of an optical lattice at these wavelengths are compared and a conclusion is made that trapping thulium atoms in an optical lattice at λ{sub m2} is preferable for optical clock operation. (laser frequency standards)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Stripping away ion hydration shells in electrical double-layer formation: Water networks matter

Significance For centuries the double layer at the solid/electrolyte interface has been a central concept in electrochemistry. Today, it is still crucial for virtually all renewable energy storage and conversion technologies. Here, the double-layer formation is probed by THz spectroscopy with ultrabright synchrotron light as a source. Our results capture the molecular details of double-layer formation at positively/negatively charged Au electrodes for an NaCl electrolyte. We reveal a contrasting response applying positive versus negative bias, which is dictated by the interfacial water network and rationalized by accompanying molecular dynamics simulations and electronic-structure calculations. While Na + is directly attracted toward the negatively charged electrode, stripping of the Cl − hydration shell is observed only at larger potential values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗