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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Atomic Evolution of Hydrogen Intercalation Wave Dynamics in Palladium Nanocrystals Revealed by Liquid-Phase Transmission Electron Microscopy

Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the atomic scale has been a significant challenge. By utilizing liquid-phase transmission electron microscopy (TEM), we study hydrogen (de)intercalation in palladium nanocrystals as a model system and have achieved unprecedented atomic-resolution imaging of hydrogen intercalation wave dynamics. Our observations reveal that intercalation wave mechanisms, instead of shrinking-core mechanisms, prevail at ambient temperature for palladium nanocubes ranging from ∼60 nm down to ∼10 nm. Systematic image analysis uncovers the atomic evolution of the hydrogen intercalation wave, transitioning from nonplanar and inclined boundaries to those closely aligned with {100} planes. Our kinetic Monte Carlo simulations demonstrate that the observed intercalation wave dynamics correspond to sorption pathways minimizing the lattice mismatch strain at the phase boundary. In conclusion, unveiling the atomic intercalation pathways holds profound implications for engineering intercalation-mediated devices and advancements in energy sciences.

Lee, Daewon [Lawrence Berkeley National Laboratory↗
DOE OSTI2018

Dynamics of Power Pulses in a Research Reactor with Neptunium Nuclear Fuel

The current trend in neutron-aided scientific research presupposes the development of new high-intensity pulsed sources. One variant of such an installation could be a pulsed reactor with a fissile-isotope core – {sup 237}Np. The present work is devoted to a study of the dynamics of power pulses of a neptunium reactor taking account of fast temperature feedback during pulse buildup. The problem is reduced to a simple model of a single frequency oscillator combined with the equation of single point kinetics of a reactor neglecting delayed neutrons. It is shown that on the basis of such an approximation, owing to feedback on the temperature of a fuel element the estimated energy of accidental power pulses decreases by almost a factor of 10 compared with a calculation neglecting fast feedback.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Braiding of Majorana zero modes in vortex cores

Here, we demonstrate the successful simulation of $\sqrt{𝑍-}$, $\sqrt{𝑋-}$, and 𝑋-quantum gates using Majorana zero modes (MZMs) that emerge in magnetic vortices located in topological superconductors. We compute the transition probabilities and geometric phase differences accounting for the full many-body dynamics and show that qubit states can be read out by fusing the vortex core MZMs and measuring the resulting charge density. We visualize the gate processes using the time- and energy-dependent nonequilibrium local density of states. Our results demonstrate the feasibility of employing vortex core MZMs for the realization of fault-tolerant topological quantum computing.

Majorana bound states↗
DOE OSTI2014

Subarcsecond imaging of the NGC 6334 I(N) protocluster: Two dozen compact sources and a massive disk candidate

Using the Submillimeter Array (SMA) and Karl G. Jansky Very Large Array, we have imaged the massive protocluster NGC 6334 I(N) at high angular resolution (0.''5 ∼ 650 AU) from 6 cm to 0.87 mm, detecting 18 new compact continuum sources. Three of the new sources are coincident with previously identified H{sub 2}O masers. Together with the previously known sources, these data bring the number of likely protocluster members to 25 for a protostellar density of ∼700 pc{sup –3}. Our preliminary measurement of the Q-parameter of the minimum spanning tree is 0.82—close to the value for a uniform volume distribution. All of the (nine) sources with detections at multiple frequencies have spectral energy distributions consistent with dust emission, and two (SMA 1b and SMA 4) also have long wavelength emission consistent with a central hypercompact H II region. Thermal spectral line emission, including CH{sub 3}CN, is detected in six sources: LTE model fitting of CH{sub 3}CN (J = 12-11) yields temperatures of 72-373 K, confirming the presence of multiple hot cores. The fitted LSR velocities range from –3.3 to –7.0 km s{sup –1}, with an unbiased mean square deviation of 2.05 km s{sup –1}, implying a protocluster dynamical mass of 410 ± 260 M {sub ☉}. From analysis of a wide range of hot core molecules, the kinematics of SMA 1b are consistent with a rotating, infalling Keplerian disk of diameter 800 AU and enclosed mass of 10-30 M {sub ☉} that is perpendicular (within 1°) to the large-scale bipolar outflow axis. A companion to SMA 1b at a projected separation of 0.''45 (590 AU; SMA 1d), which shows no evidence of spectral line emission, is also confirmed. Finally, we detect one 218.4400 GHz and several 229.7588 GHz Class-I CH{sub 3}OH masers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Electrically Driven Dynamics of Few‐Chain NbSe 3

An in situ transmission electron microscopy study of few‐chain NbSe 3 encapsulated within the hollow core of carbon nanotubes is presented, where the tube/chain system is subjected to applied axial electrical currents. Electromigration and thermal excitation forces result in collective and individual chain dynamics, with concomitant radial deformations of the encapsulating tubes.

Pham, Thang↗
DOE OSTI2013

Effect of attractive interactions on the water-like anomalies of a core-softened model potential

It is now well established that water-like anomalies can be reproduced by a spherically symmetric potential with two length scales, popularly known as core-softened potential. In the present study we aim to investigate the effect of attractive interactions among the particles in a model fluid interacting with core-softened potential on the existence and location of various water-like anomalies in the temperature-pressure plane. We employ extensive molecular dynamic simulations to study anomalous nature of various order parameters and properties under isothermal compression. Order map analyses have also been done for all the potentials. We observe that all the systems with varying depth of attractive wells show structural, dynamic, and thermodynamic anomalies. As many of the previous studies involving model water and a class of core softened potentials have concluded that the structural anomaly region encloses the diffusion anomaly region, which in turn, encloses the density anomaly region, the same pattern has also been observed in the present study for the systems with less depth of attractive well. For the systems with deeper attractive well, we observe that the diffusion anomaly region shifts toward higher densities and is not always enclosed by the structural anomaly region. Also, density anomaly region is not completely enclosed by diffusion anomaly region in this case.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Background-Aware 3-D Point Cloud Segmentation With Dynamic Point Feature Aggregation

With the proliferation of LiDAR sensors and 3-D vision cameras, 3-D point cloud analysis has attracted significant attention in recent years. In this article, we propose a novel 3-D point cloud learning network, referred to as dynamic point feature aggregation network (DPFA-Net), by selectively performing the neighborhood feature aggregation (FA) with dynamic pooling and an attention mechanism. DPFA-Net has two variants for semantic segmentation and classification of 3-D point clouds. As the core module of the DPFA-Net, we propose an FA layer, in which features of the dynamic neighborhood of each point are aggregated via a self-attention mechanism. In contrast to other segmentation models, which aggregate features from fixed neighborhoods, our approach can aggregate features from different neighbors in different layers providing a more selective and broader view to the query points and focusing more on the relevant features in a local neighborhood. In addition, to further improve the performance of semantic segmentation, we exploit the background–foreground (BF) information and present two novel approaches, namely, two-stage BF-Net and BF regularization. Experimental results show that the proposed DPFA-Net achieves the state-of-the-art overall accuracy score of 89.22% for semantic segmentation on the Stanford large-scale 3-D Indoor Spaces (S3DIS) dataset and provides consistently satisfactory performance across different tasks of semantic segmentation, part segmentation, and 3-D object classification. Furthermore, our model achieves 93.1% accuracy on the ModelNet40 dataset and provides a mean shape intersection-over-union (IoU) value of 85.5% for part segmentation on the ShapeNet-Part dataset. It is a also computationally more efficient compared to other methods.

3-D↗
DOE OSTI2023

Design and Characterization of a Lens-Coupled System for Dynamic X-Ray Diffraction

X-ray diffraction (XRD) is a necessary technique for understanding states of materials under static and dynamic loading conditions. The higher-pressure Equation of State (EOS) of many materials can only be explored via shock or ramp compression at temperatures and pressures of interest. While static XRD work has yielded EOS measurements in the 100 - 200 GPa regime, dynamic X-ray diffraction (DXRD) can explore EOS phases in the TPa regime, which closely resembles inner-core planetary conditions. DXRD hinges on the ability to measure the exact phase or phase change of a material while under dynamic loading conditions. Macroscopic diagnostic systems (e.g. velocimetry and pyrometry) can infer a phase change but not identify the specific phase entered by a material. While microscopic (atomic-level) diagnostic systems (e.g. DXRD) have been designed and implemented in Department of Energy’s (DOE) National Laboratories complex, the unique nature of Sandia National Laboratories’ Pulsed Power Facility (Z Machine) prohibits the use of such devices. The destructive nature of Z experiments presents a challenge to data capture and retrieval. Furthermore there are electromagnetic interference, X-ray background, and mechanical constraints to consider. Thus, a multi-part X-ray diagnostic for use on the Z Machine and Z-Beamlet Laser system has been designed and analyzed. Portions of this new DYnamic SCintillator Optic (DYSCO) have been built, tested and fielded. A data analysis software has been written. Finally, the radiance profile of the DYSCO’s scintillator has been characterized through experiments performed at the University of Arizona.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nitrogen–Rich Conjugated Macrocycles: Synthesis, Conductivity, and Application in Electrochemical CO 2 Capture

Here we report a series of nitrogen-rich conjugated macrocycles that mimic the structure and function of semiconducting 2D metal–organic and covalent organic frameworks while providing greater solution processability and surface tunability. Using a new tetraaminotriphenylene building block that is compatible with both coordination chemistry and dynamic covalent chemistry reactions, we have synthesized two distinct macrocyclic cores containing Ni–N and phenazine-based linkages, respectively. The fully conjugated macrocycle cores support strong interlayer stacking and accessible nanochannels. For the metal–organic macrocycles, good out-of-plane charge transport is preserved, with pressed pellet conductivities of 10 –3 S/cm for the nickel variants. Lastly, using electrochemically mediated CO2 capture as an example, we illustrate how colloidal phenazine-based organic macrocycles improve electrical contact and active site electrochemical accessibility relative to bulk covalent organic framework powders. Together, these results highlight how simple macrocycles can enable new synthetic directions as well as new applications by combining the properties of crystalline porous frameworks, the processability of nanomaterials, and the precision of molecular synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Pore-scale investigation on the response of heterotrophic respiration to moisture conditions in heterogeneous soils

The relationship between microbial respiration rate and soil moisture content is an important property for understanding and predicting soil organic carbon degradation, CO 2 production and emission, and their subsequent effects on climate change. This paper reports a pore-scale modeling study to investigate the response of heterotrophic respiration to moisture conditions in soils and to evaluate various factors that affect this response. X-ray computed tomography was used to derive soil pore structures, which were then used for pore-scale model investigation. The pore-scale results were then averaged to calculate the effective respiration rates as a function of water content in soils. The calculated effective respiration rate first increases and then decreases with increasing soil water content, showing a maximum respiration rate at water saturation degree of 0.75 that is consistent with field and laboratory observations. The relationship between the respiration rate and moisture content is affected by various factors, including pore-scale organic carbon bioavailability, the rate of oxygen delivery, soil pore structure and physical heterogeneity, soil clay content, and microbial drought resistivity. Simulations also illustrates that a larger fraction of CO 2 produced from microbial respiration can be accumulated inside soil cores under higher saturation conditions, implying that CO 2 flux measured on the top of soil cores may underestimate or overestimate true soil respiration rates under dynamic moisture conditions. Overall, this study provides mechanistic insights into the soil respiration response to the change in moisture conditions, and reveals a complex relationship between heterotrophic microbial respiration rate and moisture content in soils that is affected by various hydrological, geochemical, and biophysical factors.

58 GEOSCIENCES↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Probing the Chemical Stability of Mixed Ferrites: Implications for Magnetic Resonance Contrast Agent Design

Nanomaterials with mixed composition, in particular magnetic spinel ferrites, are emerging as efficient contrast agents for magnetic resonance imaging. Many factors, including size, composition, atomic structure, and surface properties, are crucial in the design of such nanoparticle-based probes because of their influence on the magnetic properties. Silica-coated iron oxide (IO-SiO{sub 2}) and cobalt ferrite (CoIO-SiO{sub 2}) nanoparticles were synthesized using standard high-temperature thermal decomposition and base-catalyzed water-in-oil microemulsion techniques. Under neutral aqueous conditions, it was found that 50-75% of the cobalt content in the CoIO-SiO{sub 2} nanoparticles leached out of the core structure. Leaching caused a 7.2-fold increase in the longitudinal relaxivity and an increase in the saturation magnetization from {approx}48 to {approx}65 emu/g of the core. X-ray absorption fine structure studies confirmed that the atomic structure of the ferrite core was altered following leaching, while transmission electron microscopy and dynamic light scattering confirmed that the morphology and size of the nanoparticle remained unchanged. The CoIO-SiO{sub 2} nanoparticles converted from a partially inverted spinel cation arrangement (unleached state) to an inverse spinel arrangement (leached state). The control IO-SiO{sub 2} nanoparticles remained stable with no change in the structure and negligible changes in the magnetic behavior. This detailed analysis highlights how important understanding the properties of nanomaterials is in the development of reliable agents for diagnostic and therapeutic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pangenomics reveals alternative environmental lifestyles among chlamydiae

Chlamydiae are highly successful strictly intracellular bacteria associated with diverse eukaryotic hosts. Here we analyzed metagenome-assembled genomes of the “Genomes from Earth’s Microbiomes” initiative from diverse environmental samples, which almost double the known phylogenetic diversity of the phylum and facilitate a highly resolved view at the chlamydial pangenome. Chlamydiae are defined by a relatively large core genome indicative of an intracellular lifestyle, and a highly dynamic accessory genome of environmental lineages. We observe chlamydial lineages that encode enzymes of the reductive tricarboxylic acid cycle and for light-driven ATP synthesis. We show a widespread potential for anaerobic energy generation through pyruvate fermentation or the arginine deiminase pathway, and we add lineages capable of molecular hydrogen production. Genome-informed analysis of environmental distribution revealed lineage-specific niches and a high abundance of chlamydiae in some habitats. Together, our data provide an extended perspective of the variability of chlamydial biology and the ecology of this phylum of intracellular microbes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Laser schlieren deflectometry for temperature analysis of filamentary non-thermal atmospheric pressure plasma

The heat convection generated by micro filaments of a self-organized non-thermal atmospheric pressure plasma jet in Ar is characterized by employing laser schlieren deflectometry (LSD). It is demonstrated as a proof of principle, that the spatial and temporal changes of the refractive index n in the optical beam path related to the neutral gas temperature of the plasma jet can be monitored and evaluated simultaneously. The refraction of a laser beam in a high gradient field of n(r) with cylindrical symmetry is given for a general real refraction index profile. However, the usually applied Abel approach represents an ill-posed problem and in particular for this plasma configuration. A simple analytical model is proposed in order to minimize the statistical error. Based on that, the temperature profile, specifically the absolute temperature in the filament core, the FWHM, and the frequencies of the collective filament dynamics are obtained for non-stationary conditions. For a gas temperature of 700 K inside the filament, the presented model predicts maximum deflection angles of the laser beam of 0.3 mrad which is in accordance to the experimental results obtained with LSD. Furthermore, the experimentally obtained FWHM of the temperature profile produced by the filament at the end of capillary is (1.5 {+-} 0.2) mm, which is about 10 times wider than the visual radius of the filament. The obtained maximum temperature in the effluent is (450 {+-} 30) K and is in consistence with results of other techniques. The study demonstrates that LSD represents a useful low-cost method for monitoring the spatiotemporal behaviour of microdischarges and allows to uncover their dynamic characteristics, e.g., the temperature profile even for challenging diagnostic conditions such as moving thin discharge filaments. The method is not restricted to the miniaturized and self-organized plasma studied here. Instead, it can be readily applied to other configurations that produce measurable gradients of refractive index by local gas heating and opens new diagnostics prospects particularly for microplasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

DOUBLE-PEAKED NARROW EMISSION-LINE GALAXIES FROM THE SLOAN DIGITAL SKY SURVEY. I. SAMPLE AND BASIC PROPERTIES

Recently, much attention has been paid to double-peaked narrow emission-line (NEL) galaxies, some of which are suggested to be related to merging galaxies. We make a systematic search to build the largest sample of these sources from Data Release 7 of the Sloan Digital Sky Survey (SDSS). With reasonable criteria for fluxes, FWHMs of the emission lines, and separations of the peaks, we select 3030 double-peaked NEL galaxies. In light of the existence of broad Balmer lines and the locations of the two components of double-peaked NELs distinguished by the Kauffmann et al. criteria in the Baldwin-Phillips-Terlevich diagram, we find that there are 81 Type I active galactic nuclei (AGNs), 837 double Type II AGNs (2-Type II), 708 galaxies with double star-forming components (2-SF), 400 with mixed star-forming and Type II AGN components (Type II + SF), and 1004 unknown-type objects. As a by-product, a sample of galaxies (12,582) with asymmetric or top-flat profiles of emission lines is established. After visually inspecting the SDSS images of the two samples, we find 54 galaxies with dual cores. The present samples can be used to study the dynamics of merging galaxies, the triggering mechanism of black hole activity, the hierarchical growth of galaxies, and the dynamics of narrow line regions driven by outflows and a rotating disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The role of self-interacting right-handed neutrinos in galactic structure

It has been shown previously that the DM in galactic halos can be explained by a self-gravitating system of massive keV fermions ('inos') in thermodynamic equilibrium, and predicted the existence of a denser quantum core of inos towards the center of galaxies. In this article we show that the inclusion of self-interactions among the inos, modeled within a relativistic mean-field-theory approach, allows the quantum core to become massive and compact enough to explain the dynamics of the S-cluster stars closest to the Milky Way's galactic center. The application of this model to other galaxies such as large elliptical harboring massive central dark objects of ∼ 10{sup 9} M {sub ⊙} is also investigated. We identify these interacting inos with sterile right-handed neutrinos pertaining to minimal extensions of the Standard Model, and calculate the corresponding total cross-section σ within an electroweak-like formalism to be compared with other observationally inferred cross-section estimates. The coincidence of an ino mass range of few tens of keV derived here only from the galactic structure, with the range obtained independently from other astrophysical and cosmological constraints, points towards an important role of the right-handed neutrinos in the cosmic structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Plasma instabilities dominate radioactive transients magnetic fields: the self-confinement of leptons in Type Ia and core-collapse supernovae, and kilonovae

The light curves of radioactive transients, such as supernovae and kilonovae, are powered by the decay of radioisotopes, which release high-energy leptons through $\beta ^+$ and $\beta ^-$ decays. These leptons deposit energy into the expanding ejecta. As the ejecta density decreases during expansion, the plasma becomes collisionless, with particle motion governed by electromagnetic forces. In such environments, strong or turbulent magnetic fields are thought to confine particles, though the origin of these fields and the confinement mechanism have remained unclear. Using fully kinetic particle-in-cell (PIC) simulations, we demonstrate that plasma instabilities can naturally confine high-energy leptons. These leptons generate magnetic fields through plasma streaming instabilities, even in the absence of pre-existing fields. The self-generated magnetic fields slow lepton diffusion, enabling confinement, and transferring energy to thermal electrons and ions. Our results naturally explain the positron trapping inferred from late-time observations of thermonuclear and core-collapse supernovae. Furthermore, they suggest potential implications for electron dynamics in the ejecta of kilonovae. We also estimate synchrotron radio luminosities from positrons for Type Ia supernovae and find that such emission could only be detectable with next-generation radio observatories from a Galactic or local-group supernova in an environment without any circumstellar material.

instabilities↗
DOE OSTI2025

Imaging Valence Electron Rearrangement in a Chemical Reaction Using Hard X-Ray Scattering

We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard x-ray scattering. Time-resolved x-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the strong scattering from the core electrons localized near each nucleus. Such core-electron contributions generally dominate the differential scattering signal, masking any signatures of rearrangement in the chemically important valence electrons. Ammonia represents an exception to the typically high core-to-valence electron ratio. Here, we measured 9.8 keV x-ray scattering from gas-phase deuterated ammonia following photoexcitation via a 200 nm pump pulse to the 3s Rydberg state. We observed changes in the recorded scattering patterns due to the initial photoexcitation and subsequent deuterium dissociation. Ab initio calculations confirm that the observed signal is sensitive to the rearrangement of the single photoexcited valence electron as well as the interplay between adiabatic and nonadiabatic dissociation channels. The use of ultrafast hard x-ray scattering to image the structural rearrangement of single valence electrons constitutes an important advance in tracking valence electronic structure in photoexcited atoms and molecules.

Gabalski, Ian [SLAC National Accelerator Laborator↗