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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Investigation of the Self-Assembly Behavior of Statistical Bottlebrush Copolymers via Self-Consistent Field Theory Simulations

Bottlebrush copolymers, a class of high-density side-chain-grafted copolymers with high molecular weights, have recently attracted extensive research attention due to the dramatic reduction of chain entanglement in these copolymers, unique self-assembly behaviors, and distinctive physical properties. In this study, we employ self-consistent field theory simulations to systemically investigate the phase behavior of statistical bottlebrush copolymers A-stat-B, an intriguing subclass of bottlebrush copolymers with random or alternating sequences of A and B side chains. We find that a broader variety of ordered mesophases can be stabilized in the melts of these copolymers relative to the more extensively studied bottlebrush block copolymers. In particular, we observe that these statistical copolymers can stabilize sphere phases over a larger range of species volume fractions than their diblock and tetrablock counterparts but require much higher segregation strength to achieve this. The sphere and hexagonally packed cylinder phases formed by conformationally symmetric statistical bottlebrush copolymers possess interesting discrete core–shell structures with the backbone and lower volume fraction side-chain species forming shells and cores, respectively. Moreover, we uncover a new strategy of stabilizing the Frank–Kasper phase A15 by introducing conformational asymmetry through different side-chain lengths and also observe deflection of order–order phase boundaries and significant mixing between the backbones and short side chains as conformational asymmetry is introduced.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Proximity-Induced Superconductivity in a 2D Kondo Lattice of an f -Electron-Based Surface Alloy

Realizing hybrids of low-dimensional Kondo lattices and superconducting substrates leads to fascinating platforms for studying the exciting physics of strongly correlated electron systems with induced superconducting pairing. Here, we report a scanning tunneling microscopy and spectroscopy study of a new type of two-dimensional (2D) La–Ce alloy grown epitaxially on a superconducting Re(0001) substrate. We observe the characteristic spectroscopic signature of a hybridization gap evidencing the coherent spin screening in the 2D Kondo lattice realized by the ultrathin La–Ce alloy film on normal conducting Re(0001). Upon lowering the temperature below the critical temperature of rhenium, a superconducting gap is induced exhibiting an energy asymmetry of the coherence peaks that arises from the interaction of residual unscreened magnetic moments with the superconducting substrate. A positive correlation between the Kondo hybridization gap and the asymmetry of the coherence peaks is found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Curvilinear Magnonic Crystal Based on 3D Hierarchical Nanotemplates

Curvilinear magnetic nanostructures enable control of magnetization dynamics through geometry-induced anisotropy and chiral interactions, as well as magnetic field modulation. In this work, we report a curvilinear magnonic crystal based on large-area square arrays of truncated nanospikes fabricated by conformal coating of 3D hierarchical templates with permalloy thin films. Brillouin light scattering spectroscopy reveals an anisotropic band structure with multiple dispersive and folded Bloch-type dispersive spin-wave modes as well as nondispersive modes exhibiting direction-dependent frequency shifts and intensity asymmetries along lattice principal axes. Finite element micromagnetic simulations indicate that curvature-induced variations of the demagnetizing field govern the magnonic response, enabling the identification of modes propagating in nanochannels and others localized on nanospike apexes or along the ridges connecting adjacent nanospikes. The combination of geometric curvature and optical probing asymmetry produces directional dependence of magnonic bands, establishing 3D hierarchical templates as a versatile platform for curvature-engineered magnonics.

3D hierarchical templates↗
DOE OSTI2023

Resonant Chiral Effects in Nonlinear Dielectric Metasurfaces

We study the resonant enhancement of linear and nonlinear chiroptical effects in planar silicon metasurfaces with an in-plane asymmetry supporting multipolar Mie resonances and quasi-bound states in the continuum (quasi-BICs). We demonstrate theoretically and observe in experiment the pronounced linear circular dichroism at the quasi-BIC resonances originating from the interaction of modes with the substrate. We further find that both local field enhancement and third-harmonic signal are large for Mie resonances and some quasi-BIC modes due to the critical coupling. We demonstrate experimentally a strong nonlinear chiroptical response associated with high efficiency of the third-harmonic generation and large nonlinear circular dichroism varying from +0.918 ± 0.049 to –0.771 ± 0.004 for the samples with different asymmetries. We reveal the nonreciprocal nature of nonlinear chirality governed by the microscopic symmetry of nonlinearities and macroscopic symmetries of the meta-atom and metasurface lattice. Here, we believe our results suggest a general strategy for engineering nonlinear chiroptical response in dielectric resonant metasurfaces.

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

Hydrogen Bonding Analysis of Structural Transition-Induced Symmetry Breaking and Spin Splitting in a Hybrid Perovskite Employing a Synergistic Diffraction-DFT Approach

Two-dimensional (2D) hybrid organic–inorganic perovskites (HOIPs) offer an outstanding opportunity for spin-related technologies owing in part to their tunable structural symmetry breaking and distortions driven by organic–inorganic hydrogen (H) bonds. However, understanding how H-bonds tailor inorganic symmetry and distortions and therefore enhance spin splitting for more effective spin manipulation remains imprecise due to challenges in measuring H atom positions using X-ray diffraction. Here, we report a thermally induced structural transition (at ~209 K) for a 2D HOIP, (2-BrPEA) 2 PbI 4 [2-BrPEA = 2-(2-bromophenyl)ethylammonium], which induces inversion asymmetry and a strong spin splitting (ΔE > 30 meV). While X-ray diffraction generally establishes heavy atom coordinates, we utilize neutron diffraction for accurate H atom position determination, demonstrating that the structural transition-induced rearrangement of H-bonds with distinct bond strengths asymmetrically shifts associated iodine atom positions. Further, consequences of this shift include an increased structural asymmetry, an enhanced difference between adjacent interoctahedra distortions (i.e., Pb–I–Pb bond angles), and therefore significant spin splitting. We further show that H-only density-functional theory (DFT) relaxation of the X-ray structure shifts H atoms to positions that are consistent with the neutron experimental data, validating a convenient pathway to more generally improve upon HOIP H-bonding analyses derived from quicker/less-expensive X-ray data.

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

High-Voltage Sodium–Metal Batteries with Asymmetric Fluoroalkoxylated Organoborate Anion Chemistry

The high reactivity of sodium (Na) metal restricts its compatibility to ether-based electrolytes, while the poor oxidative stability of ethers precludes their coupling to high-voltage cathodes, fundamentally limiting the operating voltage and energy density of sodium–metal batteries (SMBs). We present here a coordination-asymmetry strategy to reconcile this thermodynamic mismatch by generating in situ an asymmetric fluoroalkoxylated organoborate anion, [FB(OCH(CF 3 ) 2 ) 3 ] − (BOF – ), via a Lewis acid–base adduct reaction in ether electrolyte. The asymmetric ligand architecture differentiates oxidative and fluorination pathways: oxidizable B–O moieties mediate controlled interfacial reconstruction, whereas the terminal B–F units supply fluorine for chemical passivation. This self-adaptive chemistry yields nanoscale, conformal, compositionally graded interphases: a boron-oxide/boron-oxycarbide-rich cathode-electrolyte interphase (CEI) that mitigates ether oxidation and a bilayered inorganic–organic solid–electrolyte interphase (SEI) that regulates Na deposition. The nanostructured interphases enable highly reversible Na plating/stripping with an average Coulombic efficiency (CE) of 99.98% and sustain stable 4.3 V operation of anode-free SMBs in oxidation-prone ether electrolytes. Furthermore, this work establishes asymmetric boron coordination as a molecular-level design principle for creating chemically adaptive interphases that overcome the redox asymmetry in energy-dense electrochemical systems.

Anions↗
DOE OSTI2021

Polar state reversal in active fluids

Spontaneous emergence of correlated states such as flocks and vortices is a prime example of collective dynamics and self-organization observed in active matter. In geometrically confined systems, the formation of globally correlated polar states proceeds through the emergence of a macroscopic steadily rotating vortex, which spontaneously selects a clockwise or counterclockwise global chiral state. In this work, we reveal that a global vortex formed by colloidal rollers exhibits polar state reversal and that a subsequent formation of the collective states upon re-energizing the system is not random. We combine experiments and simulations to elucidate how a combination of hydrodynamic and electrostatic interactions leads to hidden asymmetries in the local particle positional order, reflecting the chiral state of the system. These asymmetries can be exploited to systematically command subsequent polar states of active liquids through temporal control of the activity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Attosecond control and measurement of chiral photoionization dynamics

Many chirality-sensitive light–matter interactions are governed by chiral electron dynamics. Therefore, the development of advanced technologies making use of chiral phenomena would critically benefit from measuring and controlling chiral electron dynamics on their natural attosecond timescales. Such endeavours have so far been hampered by the lack of characterized circularly polarized attosecond pulses, an obstacle that has recently been overcome. Here we introduce chiroptical spectroscopy with attosecond pulses and demonstrate attosecond coherent control over photoelectron circular dichroism (PECD), as well as the measurement of chiral asymmetries in the forward–backward and angle-resolved photoionization delays of chiral molecules. We show that co-rotating attosecond and near-infrared (IR) pulses can nearly double the PECD and even change its sign compared with single-photon ionization. We demonstrate that chiral photoionization delays depend on both polar and azimuthal angles of photoemission in the light-propagation frame, requiring 3D momentum resolution. We measure forward–backward chiral-sensitive delays of up to 60 as and polar-angle-resolved photoionization delays of up to 240 as, which include an asymmetry of about 60 as originating from chirality in the continuum–continuum transitions. Attosecond chiroptical spectroscopy opens the door to quantitatively understanding and controlling the dynamics of chiral molecules on the electronic timescale.

Atomic and molecular interactions with photons↗
DOE OSTI2021

Intrinsic doping limitations in inorganic lead halide perovskites

Inorganic halide perovskites (HP's) of the CsPbX 3 (X = I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies, leading to the expectation that they are a new class of semiconductors relative to the traditional ones. Peculiarly, they have shown an asymmetry in their ability to be doped by holes vs. electrons. Indeed, both structural defect-induced doping as well as extrinsic impurity-induced doping strangely often result in HP's in a unipolar doping (dominantly p-type) with low free carriers’ concentration. This raises the question whether such doping limitations presents just a temporary setback due to insufficient optimization of the doping process, or perhaps this represents an intrinsic, physically-mandated bottleneck. Here we study three fundamental Design Principles (DP's) for ideal doping, applying them via density functional doping theory to these HP's, thus identifying the violated DP that explains the doping limitations and asymmetry in these HP's. Here, the target DP are: (i) requires that the thermodynamic transition level between different charge states induced by the dopants must ideally be energetically shallow both for donors (n-type) or acceptors (p-type); DP-(ii) requires that the ‘Fermi level pinning energies’ for electrons E (n) pin and holes E (p) pin (being the limiting value of the Fermi level before a structural defect that compensate the doping forms spontaneously) should ideally be located inside the conduction band for n-type doping and inside the valence band for p-type doping. DP-(iii) requires that the doping-induced shift in equilibrium Fermi energy ΔE (n) F towards the conduction band for n-type doping (shift of ΔE (p) F towards the valence band, for p-type doping) to be sufficiently large. We find that, even though in HP's based on Br and Cl there are numerous shallow level dopants that satisfy DP-(i), in contrast DP-(ii) is satisfied only for holes and DP-(iii) fails for both holes and electrons, being the ultimate bottleneck for the n-type doping in Iodide HP's. This suggests an intrinsic mechanism for doping limitations in this class of semiconductors in terms of recognized physical mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

1 H chemical shift anisotropy: a high sensitivity solid-state NMR dynamics probe for surface studies?

We report dynamics play significant roles in chemistry and biochemistry-molecular motions impact both large- and small-scale chemical reactions in addition to biochemical processes. In many systems, including heterogeneous catalysts, the characterization of dynamics remains a challenge. The most common approaches involve the solid-state NMR measurement of anisotropic interactions, in particular 2 H quadrupolar coupling and 1 H–X dipolar coupling, which generally require isotope enrichment. Due to the high sensitivity of 1 H NMR, 1 H chemical shift anisotropy (CSA) is a particularly enticing, and underexplored, dynamics probe. We carried out 1 H CSA and 1 H– 13 C dipolar coupling measurements in a series of model supported complexes to understand how 1 H CSA can be leveraged to gain dynamic information for heterogeneous catalysts. Mathematical descriptions are given for the dynamic averaging of the CSA tensor, and its dependence on orientation and asymmetry. The variability of the orientation of the tensor in the molecular frame, in addition to its magnitude and asymmetry, negatively impacts attempts to extract quantitative dynamic information. Nevertheless, 1 H CSA measurements can reveal useful qualitative insights into the motions of a particularly dilute site, such as from a surface species.

1H chemical shift anisotropy↗
DOE OSTI2023

Redshifting galaxies from DESI to JWST CEERS: Correction of biases and uncertainties in quantifying morphology

Observations of high-redshift galaxies with unprecedented detail have now been rendered possible with the James Webb Space Telescope (JWST). However, accurately quantifying their morphology remains uncertain due to potential biases and uncertainties. To address this issue, we used a sample of 1816 nearby DESI galaxies, with a stellar mass range of 10 9.75 - 11.25 M ⊙ , to compute artificial images of galaxies of the same mass located at 0.75 ≤ z ≤ 3 and observed at rest-frame optical wavelength in the Cosmic Evolution Early Release Science (CEERS) survey. We analyzed the effects of cosmological redshift on the measurements of Petrosian radius (R p ), half-light radius (R 50 ), asymmetry (A), concentration (C), axis ratio (q), and Sérsic index (n). Our results show that R p and R 50 , calculated using non-parametric methods, are slightly overestimated due to PSF smoothing, while R 50 , q, and n obtained through fitting a Sérsic model does not exhibit significant biases. By incorporating a more accurate noise effect removal procedure, we improve the computation of A over existing methods, which often overestimate, underestimate, or lead to significant scatter of noise contributions. Due to PSF asymmetry, there is a minor overestimation of A for intrinsically symmetric galaxies. However, for intrinsically asymmetric galaxies, PSF smoothing dominates and results in an underestimation of A, an effect that becomes more significant with higher intrinsic A or at lower resolutions. Moreover, PSF smoothing also leads to an underestimation of C, which is notably more pronounced in galaxies with higher intrinsic C or at lower resolutions. We developed functions based on resolution level, defined as R p /FWHM, for correcting these biases and the associated statistical uncertainties. Applying these corrections, we measured the bias-corrected morphology for the simulated CEERS images and we find that the derived quantities are in good agreement with their intrinsic values – except for A, which is robust only for angularly large galaxies where R p /FWHM ≥ 5. Our correction functions can be applied to other surveys, offering valuable tools for future studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The persistent shadow of the supermassive black hole of M 87. I. Observations, calibration, imaging, and analysis

In April 2019, the Event Horizon Telescope (EHT) Collaboration reported the first-ever event-horizon-scale images of a black hole, resolving the central compact radio source in the giant elliptical galaxy M 87. These images reveal a ring with a southerly brightness distribution and a diameter of ∼42 μas, consistent with the predicted size and shape of a shadow produced by the gravitationally lensed emission around a supermassive black hole. These results were obtained as part of the April 2017 EHT observation campaign, using a global very long baseline interferometric radio array operating at a wavelength of 1.3 mm. Here, we present results based on the second EHT observing campaign, taking place in April 2018 with an improved array, wider frequency coverage, and increased bandwidth. In particular, the additional baselines provided by the Greenland telescope improved the coverage of the array. Multiyear EHT observations provide independent snapshots of the horizon-scale emission, allowing us to confirm the persistence, size, and shape of the black hole shadow, and constrain the intrinsic structural variability of the accretion flow. We have confirmed the presence of an asymmetric ring structure, brighter in the southwest, with a median diameter of 43.3−3.1+1.5 μas. The diameter of the 2018 ring is remarkably consistent with the diameter obtained from the previous 2017 observations. On the other hand, the position angle of the brightness asymmetry in 2018 is shifted by about 30° relative to 2017. The perennial persistence of the ring and its diameter robustly support the interpretation that the ring is formed by lensed emission surrounding a Kerr black hole with a mass ∼6.5 × 109 M⊙. The significant change in the ring brightness asymmetry implies a spin axis that is more consistent with the position angle of the large-scale jet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Wettability of ultra-small pores of carbon electrodes by size-asymmetric ionic fluids

Recently, we studied the phase behavior of ionic fluids under confinement using the classical density functional theory within the framework of the restricted primitive model. Additionally, the theoretical results indicate that narrowing the pore size may lead to a drastic reduction in the electric double layer capacitance, while increasing the surface electrical potential would improve the ionic accessibility of micropores. In this work, we extend the theoretical investigation to systems containing size-asymmetric electrolytes that may exhibit a vapor-liquid like phase transition in the bulk phase. The effects of pore size and surface electric potential on the phase diagram and microscopic structures of the confined electrolytes were studied over a broad range of parameters. We found that decreasing the pore size or increasing the surface potential could destabilize the liquid phase in micropores, and capillary evaporation could occur regardless of the size asymmetry between cations and anions. Compared to that in a symmetric ionic system, the vapor-liquid phase separation is more likely to take place as the size asymmetry becomes more pronounced. The phase transition would alter the “accessibility” of ions to micropores and lead to coexisting micropores with different surface charge densities as identified by Monte Carlo simulation.

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

Impact of stalk on directly driven inertial confinement fusion implosions

Low-mode asymmetries have emerged as one of the primary challenges to achieving high-performing inertial confinement fusion (ICF) implosions. In direct-drive ICF, an important potential seed of such asymmetries is the capsule stalk mount, the impact of which has remained a contentious question. In this paper, we describe the results from an experiment on the OMEGA laser with intentional offsets at varying angles to the capsule stalk mount, which clearly demonstrates the impact of the stalk mount on implosion dynamics. The angle between stalk and offset is found to significantly impact observables. Specifically, a larger directional flow is observed in neutron spectrum measurements when the offset is toward rather than away from the stalk, while an offset at 42° to the stalk gives minimal directional flow but still generates a large flow field in the implosion. No significant directional flow is seen due to stalk only. Time-integrated x-ray images support these flow observations. A trend is also seen in implosion yield, with lower yield obtained for offsets with a smaller angle than with a larger angle toward the stalk. Radiation hydrodynamic simulations using 2D DRACO and 2D/3D Chimera not including the stalk mount and using 2D xRAGE including the stalk mount are brought to bear on the data. The yield trend, the minimal directional flow with stalk only, and the larger flow enhancement observed with the offset toward the stalk are all reproduced in the xRAGE simulations. Finally, the results strongly indicate that the stalk impact must be considered and mitigated to achieve high-performing implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Modeling the 3-D structure of ignition experiments at the NIF

This study details a model used to infer the 3-D structure of the stagnated hot-spot and shell of inertial confinement fusion implosion experiments at the National Ignition Facility. The model assumes that 3-D low-mode drive perturbations can account for the majority of stagnation asymmetries experimentally observed. It uses an adaptive sampling algorithm to navigate the 24-D input parameter space to find a 3-D x-ray flux asymmetry whose application to an otherwise symmetric implosion results in a consistent match between synthetic and experimental diagnostic observables. The model is applied to a series of experiments and is able to achieve a consistent match for over 41 different observables, providing a high-fidelity reconstruction of the stagnation hot-spot and shell profile.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Using statistical modeling to predict and understand fusion experiments

Over 300 cryogenic layered direct-drive inertial confinement fusion implosions have been successfully executed on the OMEGA Laser System in the last decade. However, extracting sufficient understanding from these experiments to develop new designs or to identify or mitigate degradation sources remains challenging. Recently, a statistical modeling approach was developed to successfully design and predict improved implosion experiments on OMEGA. Here, we show that one-dimensional simulations can be used to predict the outcomes of systematically perturbed three-dimensional simulations and that this statistical modeling approach can be used to identify or rule out physical mechanisms for some of the degradation sources observed on the OMEGA Laser System for direct-drive cryogenic inertial confinement fusion. In this instance, we investigate the fusion yield dependencies on the ion temperature asymmetries and laser beam size observed in experiments by comparing with trends in three-dimensional synthetic simulation databases. Using the statistical model on these systematically perturbed simulations, we find that the statistically inferred dependency on the measured ion temperature asymmetries is well explained by imposed ℓ =1 modes. However, we find that the dependency on the laser beam size is only dominated by the illumination non-uniformity for some extreme cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

First graded metal pushered single shell capsule implosions on the National Ignition Facility

Graded metal pushered single shell (PSS) capsules are predicted to be a viable alternative to low-Z capsule indirect drive inertial confinement fusion (ICF) implosions for achieving high fusion yields [MacLaren et al., Phys. Plasmas 28, 122710 (2021)]. The first experiments with Be/Cr-graded metal PSS capsules indicate that the implementation of the principle design feature, the graded density inner metal layer, has succeeded in producing a stable implosion with performance in agreement with predictions. With 50% Cr concentration in the pusher, PSS capsules have greater than ~2× higher shell densities during stagnation for enhanced core confinement and radiation trapping at ~35% lower shell implosion velocities than low-Z capsules. High-energy >30 keV inflight shell radiography recorded 215 km/s implosion velocities and show that implosion Legendre mode P 2 asymmetry can be tuned via inner-to-outer beam wavelength separation, similar to other implosions. Shell radiographs and neutron core images show similar P 2 asymmetry, suggesting no symmetry swings between peak implosion velocity and stagnation times. Despite the modest implosion velocities, gas-filled deuterium–tritium capsule implosions generate 10 15 neutron yields at relatively modest core ion temperatures of 2.75 keV, indicating that in spite of the high-density inner layer, the implosions have been stabilized by the design density gradient. When compared with hydrodynamic simulations, the measured yield-over-simulated is 35% due to fuel–pusher mix and other perturbations such as the capsule fill tube. Finally, simple analytical scalings of hot spot pressure and neutron yield show that PSS implosions reach similar performance at lower implosion velocities and higher shell densities to low-Z ICF capsules.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗