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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Light-induced Kondo-like exciton-spin interaction in neodymium(II) doped hybrid perovskite

Abstract Tuning the properties of a pair of entangled electron and hole in a light-induced exciton is a fundamentally intriguing inquiry for quantum science. Here, using semiconducting hybrid perovskite as an exploratory platform, we discover that Nd 2+ -doped CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskite exhibits a Kondo-like exciton-spin interaction under cryogenic and photoexcitation conditions. The feedback to such interaction between excitons in perovskite and the localized spins in Nd 2+ is observed as notably prolonged carrier lifetimes measured by time-resolved photoluminescence, ~10 times to that of pristine MAPbI 3 without Nd 2+ dopant. From a mechanistic standpoint, such extended charge separation states are the consequence of the trap state enabled by the antiferromagnetic exchange interaction between the light-induced exciton and the localized 4 f spins of the Nd 2+ in the proximity. Importantly, this Kondo-like exciton-spin interaction can be modulated by either increasing Nd 2+ doping concentration that enhances the coupling between the exciton and Nd 2+ 4 f spins as evidenced by elongated carrier lifetime, or by using an external magnetic field that can nullify the spin-dependent exchange interaction therein due to the unified orientations of Nd 2+ spin angular momentum, thereby leading to exciton recombination at the dynamics comparable to pristine MAPbI 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dimensionality-driven metal to Mott insulator transition in two-dimensional 1T-TaSe2

Abstract Two-dimensional materials represent a major frontier for research into exotic many-body quantum phenomena. In the extreme two-dimensional limit, electron-electron interaction often dominates over other electronic energy scales, leading to strongly correlated effects such as quantum spin liquid and unconventional superconductivity. The dominance is conventionally attributed to the lack of electron screening in the third dimension. Here, we discover an intriguing metal to Mott insulator transition in 1T-TaSe2 that defies conventional wisdom. Specifically, we find that dimensionality crossover, instead of reduced screening, drives the transition in atomically thin 1T-TaSe2. A dispersive band crossing the Fermi level is found to be responsible for the bulk metallicity in the material. Reducing the dimensionality, however, effectively quenches the kinetic energy of these initially itinerant electrons, and drives the material into a Mott insulating state. The dimensionality-driven metal to Mott insulator transition resolves the long-standing dichotomy between metallic bulk and insulating surface of 1T-TaSe2. Our work further reveals a new pathway for modulating two-dimensional materials that enables exploring strongly correlated systems across uncharted parameter space.

1T-TaSe2↗
DOE OSTI2021

Nondispersing Wave Packets in Lattice Floquet Systems

We show that in a one-dimensional translationally invariant tight binding chain, nondispersing wave packets can in general be realized as Floquet eigenstates—or linear combinations thereof—using a spatially inhomogeneous drive, which can be as simple as modulation on a single site. The recurrence time of these wave packets (their “round-trip” time) locks in at rational ratios sT/r of the driving period T, where s, r are coprime integers. Wave packets of different s / r can coexist under the same drive, yet travel at different speeds. They retain their spatial compactness either infinitely (s/r = 1) or over a long time (s/r ≠ 1). Discrete time translation symmetry is manifestly broken for s ≠ 1, reminiscent of integer and fractional Floquet time crystals. We further demonstrate how to reverse engineer a drive protocol to reproduce a target Floquet micromotion, such as the free propagation of a wave packet, as if coming from a strictly linear energy spectrum. The variety of control schemes open up a new avenue for Floquet engineering in quantum information sciences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Observation of nonlocal Josephson effect on double InAs nanowires

Short-range coherent coupling of two Josephson junctions (JJs) are predicted to generate a supercurrent in one JJ nonlocally modulated by the phase difference in the other. We report on observation of the nonlocal Josephson effect on double InAs nanowires as experimental evidence of the coherent coupling. We measure one JJ sharing one superconducting electrode with the other JJ and observe switching current oscillation as a control of the nonlocal phase difference. Our result will contribute to engineer novel superconducting phenomena with the short-range coherent coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Magic-angle semimetals with chiral symmetry

Here, we construct and solve a two-dimensional, chirally symmetric model of Dirac cones subjected to a quasiperiodic modulation. In real space, this is realized with a quasiperiodic hopping term. This hopping model, as we show, at the Dirac node energy has a rich phase diagram with a semimetal-to-metal phase transition at intermediate amplitude of the quasiperiodic modulation, and a transition to a phase with a diverging density of states (DOS) and subdiffusive transport when the quasiperiodic hopping is strongest. We further demonstrate that the semimetal-to-metal phase transition can be characterized by the multifractal structure of eigenstates in momentum space and can be considered as a unique “unfreezing” transition. This unfreezing transition in momentum space generates flat bands with a dramatically renormalized bandwidth in the metallic phase similar to the phenomena of the band structure of twisted bilayer graphene at the magic angle. We characterize the nature of this transition numerically as well as analytically in terms of the formation of a band of topological zero modes. For pure quasiperiodic hopping, we provide strong numerical evidence that the low-energy DOS develops a divergence and the eigenstates exhibit Chalker (quantum-critical) scaling despite the model not being random. At particular commensurate limits the model realizes higher-order topological insulating phases. We discuss how these systems can be realized in experiments on ultracold atoms and metamaterials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Structured light approaches in laser-based plasma diagnostics

There is a growing demand for plasma diagnostics suitable for industrial plasma reactors employed in semiconductor nanofabrication, especially relevant to microelectronics and quantum information systems. Such reactors typically have limited optical access and pose considerable diagnostic challenges, including intense background emission, significant thermal loads, and contamination of optical viewports. In this study, we outline research into structured light techniques (laser beams with tailored spatial, temporal, or phase characteristics) that effectively overcome these issues using laser-induced fluorescence (LIF) as an example. The focus of presented diagnostics is on ion kinetics analysis within an industrial plasma source, although this approach is broadly applicable to other plasma systems and diagnostic contexts. We present a confocal LIF implementation using an axicon-generated Bessel annular beam, achieving spatial resolutions of approximately 5 mm at a focal distance of 300 mm, with potential improvements to about 1 mm. This approach matches conventional orthogonal LIF performance but requires only one optical port. Wavelength-modulation LIF employs nonlinear laser wavelength tuning to measure spectral line derivatives, suppressing background emission and enhancing details of spectral line shape. Additionally, we present new results on applying vortex beams (laser beams carrying orbital angular momentum, OAM) for LIF measurements in an industrial plasma device. These measurements enable simultaneous axial and tangential velocity determination using a single laser beam and have been tested with xenon ion transition. Initial quantification of results was performed. Together, these structured-light approaches provide robust, background-resilient, multi-dimensional diagnostics for complex plasma environments.

Romadanov, Ivan [Princeton Plasma Physics Laborato↗
DOE OSTI2020

Fast widefield imaging of neuronal structure and function with optical sectioning in vivo

Optical microscopy, owing to its noninvasiveness and subcellular resolution, enables in vivo visualization of neuronal structure and function in the physiological context. Optical-sectioning structured illumination microscopy (OS-SIM) is a widefield fluorescence imaging technique that uses structured illumination patterns to encode in-focus structures and optically sections 3D samples. However, its application to in vivo imaging has been limited. In this study, we optimized OS-SIM for in vivo neural imaging. We modified OS-SIM reconstruction algorithms to improve signal-to-noise ratio and correct motion-induced artifacts in live samples. Incorporating an adaptive optics (AO) module to OS-SIM, we found that correcting sample-induced optical aberrations was essential for achieving accurate structural and functional characterizations in vivo. With AO OS-SIM, we demonstrated fast, high-resolution in vivo imaging with optical sectioning for structural imaging of mouse cortical neurons and zebrafish larval motor neurons, and functional imaging of quantal synaptic transmission at Drosophila larval neuromuscular junctions.

42 ENGINEERING↗
DOE OSTI2023

Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations

The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular relevance in light of recent advancements in the development of carbon capture techniques that rely on mineralization for long-term carbon storage. Specifically, dehydration of Ca 2+ and Mg 2+ is a key step in proposed carbon capture processes aiming to exploit the relatively high concentration of dissolved carbon dioxide in seawater via the formation of carbonate minerals from solvated Ca 2+ and Mg 2+ cations for sequestration and storage. Nevertheless, atomic-scale understanding of the dehydration of aqueous Ca 2+ and Mg 2+ cations remains limited. Here, we utilize rare event sampling via density functional theory molecular dynamics and embedded wavefunction theory calculations to elucidate the dehydration dynamics of aqueous Ca 2+ and Mg 2+ . Emphasis is placed on the investigation of the effect pH has on the stability of the different coordination environments. Here, our results reveal significant differences in the dehydration dynamics of the two cations and provide insight into how they may be modulated by pH changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An effective description of charge diffusion and energy transport in a charged plasma from holography

We discuss the physics of sound propagation and charge diffusion in a plasma with non-vanishing charge density. Our analysis culminates the program initiated in to construct an open effective field theory of low-lying modes of the stress tensor and charge current in such plasmas. We model the plasma holographically as a Reissner-Nordström-AdS d+1 black hole, and study linearized fluctuations of longitudinally polarized scalar gravitons and photons in this background. We demonstrate that the perturbations can be decoupled and repackaged into the dynamics of two designer scalars, whose gravitational coupling is modulated by a non-trivial dilatonic factor. The holographic analysis allows us to isolate the phonon mode from the charge diffusion mode, and identify the combination of currents that corresponds to each of them. We use these results to obtain the real-time Gaussian effective action, which includes both the retarded response and the associated stochastic (Hawking) fluctuations, accurate to quartic order in gradients.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Nanoscale decoupling of electronic nematicity and structural anisotropy in FeSe thin films

In a material prone to a nematic instability, anisotropic strain in principle provides a preferred symmetry-breaking direction for the electronic nematic state to follow. This is consistent with experimental observations, where electronic nematicity and structural anisotropy typically appear hand-in-hand. In this work, we discover that electronic nematicity can be locally decoupled from the underlying structural anisotropy in strain-engineered iron-selenide (FeSe) thin films. We use heteroepitaxial molecular beam epitaxy to grow FeSe with a nanoscale network of modulations that give rise to spatially varying strain. We map local anisotropic strain by analyzing scanning tunneling microscopy topographs, and visualize electronic nematic domains from concomitant spectroscopic maps. While the domains form so that the energy of nemato-elastic coupling is minimized, we observe distinct regions where electronic nematic ordering fails to flip direction, even though the underlying structural anisotropy is locally reversed. The findings point towards a nanometer-scale stiffness of the nematic order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

SIERRA Code Coupling Module: Arpeggio User Manual - Version 4.58

The SNL Sierra Mechanics code suite is designed to enable simulation of complex multiphysics scenarios. The code suite is composed of several specialized applications which can operate either in standalone mode or coupled with each other. Arpeggio is a supported utility that enables loose coupling of the various Sierra Mechanics applications by providing access to Framework services that facilitate the coupling. More importantly Arpeggio orchestrates the execution of applications that participate in the coupling. This document describes the various components of Arpeggio and their operability. The intent of the document is to provide a fast path for analysts interested in coupled applications via simple examples of its usage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Silver-decorated palladium on carbon catalyst for enhanced ammonium formate dehydrogenation

Palladium (Pd)-based catalysts efficiently convert ammonium formate solution to hydrogen at low temperatures (<100 °C), but they tend to deactivate quickly during stability testing. This manuscript presents a systematic investigation into the catalytic properties of Pd–Ag bimetallic catalysts, focusing on their surface compositions and exploring the mechanisms behind the deactivation of Pd/Ag-based catalysts. Here this study reports a carbon-supported Pd–Ag bimetallic nanoparticle (NP) catalyst obtained through a galvanic replacement method, which showed enhanced formate dehydrogenation performance. The best catalyst, Pd 3 Ag 10 /ACA-G (Pd–Ag bimetallic NPs with a 3 : 10 mass ratio loaded on acid-washed activated carbon, prepared by the galvanic replacement method), presents the highest activity with a TOF of 5202 h -1 (~2.6-fold of commercial Pd/C). The enhanced electron density of Pd–Ag bimetallic nanoparticles, coupled with the advantages of a smaller nanoparticle size, and the modulation of hydrogen adsorption energy through the Ag/Pd surface alloy on the Ag/Pd(111) facet, collectively resulted in experimentally higher turnover rates of hydrogen production. The changes on the catalyst surface, including surface Ag fraction decrease, NP size growth, and O-containing species (carboxylate, etc.) adsorption, gradually resulted in catalyst deactivation.

08 HYDROGEN↗
DOE OSTI2020

Holographic reflective Bragg gratings of gain and their role in the operation of high-power pulsed lasers

The influence of reflective Bragg gratings that are formed in an active medium due to the spatial periodic modulation of gain on the spectral properties of lasing are investigated by an example of a pulsed Nd : YAG laser. It is shown that, at a certain choice of the formation regime of reflective gratings of gain, the lasing bandwidth can be reduced by a factor of 3 – 5, with a corresponding increase in the pulse energy and significant improvement of spatial beam quality. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Coherent emission from surface Josephson plasmons in striped cuprates

The interplay between charge order and superconductivity remains one of the central themes of research in quantum materials. In the case of cuprates, the coupling between striped charge fluctuations and local electromagnetic fields is especially important, as it affects transport properties, coherence, and dimensionality of superconducting correlations. Here, we study the emission of coherent terahertz radiation in single-layer cuprates of the La 2-x Ba x CuO 4 family, for which this effect is expected to be forbidden by symmetry. We find that emission vanishes for compounds in which the stripes are quasi-static but is activated when c-axis inversion symmetry is broken by incommensurate or fluctuating charge stripes, such as in La 1.905 Ba 0.095 CuO 4 and in La 1.845 Ba 0.155 CuO 4 . In this case, terahertz radiation is emitted by surface Josephson plasmons, which are generally dark modes, but couple to free space electromagnetic radiation because of the stripe modulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Single-ion addressing via trap potential modulation in global optical fields

To date, individual addressing of ion qubits has relied primarily on local Rabi or transition frequency differences between ions created via electromagnetic field spatial gradients or via ion transport operations. Alternatively, it is possible to synthesize arbitrary local one-qubit gates by leveraging local phase differences in a global driving field. Here we report individual addressing of 40 Ca + ions in a two-ion crystal using axial potential modulation in a global gate laser field. We characterize the resulting gate performance via one-qubit randomized benchmarking, applying different random sequences to each co-trapped ion. We identify the primary error sources and compare the results with single-ion experiments to better understand our experimental limitations. These experiments form a foundation for the universal control of two ions, confined in the same potential well, with a single gate laser beam.

quantum computing↗
DOE OSTI2026

Environmental Contributions to Proton Sharing in Protein Low-Barrier Hydrogen Bonds

Hydrogen bonds (H-bonds) are central to biomolecular structure and dynamics. Although H-bonds are typically characterized by well-defined proton positions, proton delocalization has been proposed to play a role in facilitating enzyme catalysis and allostery in some systems. Experimentally locating protons is difficult, hampering the study of proton mobility in H-bonds. We used neutron crystallography, atomic resolution X-ray bond length analysis, and large quantum mechanics/molecular mechanics-Born–Oppenheimer molecular dynamics (QM/MM-BOMD) simulations to comprehensively characterize the shared proton/deuteron in a Glu–Asp low-barrier hydrogen bond (LBHB) in the bacterial protein YajL that is a conventional H-bond in the homologous disease-associated human protein DJ-1. X-ray bond length analysis of protiated and perdeuterated DJ-1 and YajL shows no significant effect of deuteron substitution on these carboxylic acid-carboxylate H-bonds but does reveal an effect at the active site glutamic acid near a cysteine thiolate. Residues in an H-bonded network that might favor LBHB formation in YajL were interrogated by the mutation of homologous residues in DJ-1. A distal DJ-1 substitution increases proton delocalization in the Glu–Asp H-bond, demonstrating that mutations within extended H-bond networks can modulate proton transfer barriers in carboxylic acid-carboxylate H-bonds. In addition, proton mobility in the H-bond is correlated with dimer-spanning motions in the QM/MM-BOMD simulations of YajL and DJ-1. Our results show that proton delocalization can be tuned using combined bioinformatic, structural, and computational information, opening the possibility of using engineered proton delocalization as a probe of H-bonding environments and as a tool to test hypotheses about LBHB function.

Lin, Jiusheng [University of Nebraska, Lincoln, NE↗
DOE OSTI2024

Signature of Correlated Insulator in Electric Field Controlled Superlattice

On a two-dimensional crystal, a “superlattice” with nanometer-scale periodicity can be imposed to tune the Bloch electron spectrum, enabling novel physical properties inaccessible in the original crystal. While creating 2D superlattices by means of nanopatterned electric gates has been studied for band structure engineering in recent years, evidence of electron correlations-which drive many problems at the forefront of physics research-remains to be uncovered. Here, in this work, we demonstrate signatures of a correlated insulator phase in Bernal-stacked bilayer graphene modulated by a gate-defined superlattice potential, manifested as resistance peaks centered at integer multiples of single electron per superlattice unit cell carrier densities. The observation is consistent with the formation of a stack of flat low-energy bands due to the superlattice potential combined with inversion symmetry breaking. Our work paves the way to custom-designed superlattices for studying band structure engineering and strongly correlated electrons in 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microgap breakdown with floating metal rod perturbations

Here, we report the characterization of microgap breakdown with perturbations from a metal rod floating between anode and cathode electrodes. The effects of the metal rod on the electric field distribution and the field enhancement factor are evaluated by numerical simulation and the conformal mapping method, and they indicate that the field emission regime is not reached. The breakdown voltages in the Townsend discharge regime are determined based on the voltage–current characteristics, which are obtained from two-dimensional fluid simulations. It is found that the breakdown characteristics can be significantly modulated by the floating metal rod, and the breakdown curve (breakdown voltage vs the net gap distance) is no longer U-shaped, which deviates from the conventional Paschen's law. The underlying physical mechanisms are related to the electric field enhancement, curved breakdown path, and nonuniform ion flux caused by the electric shielding effect. The results provide insights into breakdown characteristics in microscale discharges, which may promote conventional investigation of simplified clean gaps toward more complex conditions (e.g., with floating microparticles) in miniaturized plasma devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗