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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamical edge modes and entanglement in Maxwell theory

Abstract Previous work on black hole partition functions and entanglement entropy suggests the existence of “edge” degrees of freedom living on the (stretched) horizon. We identify a local and “shrinkable” boundary condition on the stretched horizon that gives rise to such degrees of freedom. They can be interpreted as the Goldstone bosons of gauge transformations supported on the boundary, with the electric field component normal to the boundary as their symplectic conjugate. Applying the covariant phase space formalism for manifolds with boundary, we show that both the symplectic form and Hamiltonian exhibit a bulk-edge split. We then show that the thermal edge partition function is that of a codimension-two ghost compact scalar living on the horizon. In the context of a de Sitter static patch, this agrees with the edge partition functions found by Anninos et al. in arbitrary dimensions. It also yields a 4D entanglement entropy consistent with the conformal anomaly. Generalizing to Proca theory, we find that the prescription of Donnelly and Wall reproduces existing results for its edge partition function, while its classical phase space does not exhibit a bulk-edge split.

Physics↗
DOE OSTI2023

Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces

Solid-liquid interfaces are central to a range of interesting phenomena including catalysis, heterogeneous nucleation, water desalination, and biomolecular assembly. While three-dimensional Fast Force Mapping (3D FFM) has emerged as a technique for resolving interfacial solution structure at the molecular scale, key challenges for data interpretation persist, most notably regarding the influence of the probe on the measured structure. Using the mica-water system as a case study, we investigate the effect of hydrophilic and hydrophobic probes on interfacial solution structure measured by 3D FFM. Data from hydrophilic silicon-based probes are in good agreement with molecular dynamics simulations, wherein the innermost water molecules adsorb preferentially at the surface ditrigonal cavity sites followed by two subsequent hydration layers. In contrast, the hydrophobic carbon-based probes detect vertical oscillatory features, but do not show lateral patterning that matches the underlying mica lattice. At high ionic strength, up to six of these oscillatory features are observed extending 2 nm into the solution phase with an average spacing of 0.29 ± (0.04) nm. Further, we also determine that the repulsive hydration force between mica and the hydrophilic probe depends on the nature and concentration of ions in solution. Specifically, solutions with stronger ion-water and ion-ion interactions increase the interfacial viscosity, which results in a stronger repulsive hydration force as the probe approaches the surface. Based on these observations, we present a scheme for controlling the outcomes of particle attachment and aggregation by varying the solution conditions to tune the hydration force.

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

A topological Hund nodal line antiferromagnet

The interplay of topology, magnetism, and correlations gives rise to intriguing phases of matter. In this study, through state-of-the-art angle-resolved photoemission spectroscopy, density functional theory, and dynamical mean-field theory calculations, we visualize a fourfold degenerate Dirac nodal line at the boundary of the bulk Brillouin zone in the antiferromagnet YMn 2 Ge 2 . We further demonstrate that this gapless, antiferromagnetic Dirac nodal line is enforced by the combination of magnetism, space-time inversion symmetry, and nonsymmorphic lattice symmetry. The corresponding drumhead surface states traverse the whole surface Brillouin zone. YMn 2 Ge 2 thus serves as a platform to exhibit the interplay of multiple degenerate nodal physics and antiferromagnetism. Interestingly, the magnetic nodal line displays a d-orbital dependent renormalization along its trajectory in momentum space, thereby manifesting Hund's coupling. Our findings offer insights into the effect of electronic correlations on magnetic Dirac nodal lines, leading to an antiferromagnetic Hund nodal line.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Is Betelgeuse the Outcome of a Past Merger?

We explore the possibility that the star α Orionis (Betelgeuse) is the outcome of a merger that occurred in a low-mass-ratio (q= $\mathcal{M}$ 2 /$\mathcal{M}$ 1 = 0.07–0.25) binary system some time in the past hundreds of thousands of years. To that goal, we present a simple analytical model to approximate the perturbed internal structure of a post-merger object following the coalescence of a secondary in the mass range 1–4 M ⊙ into the envelope of a 15–17 M ⊙ primary. We then compute the long-term evolution of post-merger objects for a grid of initial conditions and make predictions about their surface properties for evolutionary stages that are consistent with the observed location of Betelgeuse in the Hertzsprung–Russell diagram. We find that if a merger occurred after the end of the primary’s main-sequence phase, while it was expanding toward becoming a red supergiant star and typically with radius ∼200–300 R ⊙ , then its envelope is spun up to values that remain in a range consistent with Betelgeuse observations for thousands of years of evolution. We argue that the best scenario that can explain both the fast rotation of Betelgeuse and its observed large space velocity is one where a binary was dynamically ejected by its parent cluster a few million years ago and then subsequently merged. An alternative scenario in which the progenitor of Betelgeuse was spun up by accretion in a binary and released by the supernova explosion of the companion requires a finely tuned set of conditions but cannot be ruled out.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods

The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Imaging Nanoscale Energy Transport and Conversion with Ultrafast Electron Microscopy (Final Technical Report)

Light-matter interactions are ubiquitous in nature and reside at the heart of innumerable technologies. The cascade of processes that occur when a material absorbs a photon of light are exceedingly complex and are interwoven in both space and time, rendering precise determination of the atomic-scale and ultrafast mechanisms immensely challenging. The advent of methods for generating short pulses of light several decades ago led to major advances in understanding the initial moments of light absorption and the resultant effects, though directly interrogating the response of the atoms within the material continued to prove challenging. More recently, methods for generating ultrashort pulses of X-rays and fast electrons have opened the way to probing photoinduced structural dynamics of a wide range of matter in multiple phases. An especially promising laboratory-scale method is ultrafast electron microscopy (UEM), wherein the modalities of conventional transmission electron microscopes (imaging, diffraction, spectroscopy) are extended into the femtosecond temporal regime. Here, the ultrafast imaging and diffraction modalities of UEM were used to study the transient structural aspects of photoexcitation of semiconducting materials (e.g., spatially-resolved electron-phonon coupling, excitation and emission of acoustic phonons, and discrete nanoscale scattering processes). The project had three main objectives: (1) determination of the excitation mechanisms of dense, hypersonic charge-carrier waves and the spatially mediated means by which they couple to the lattice via coherent phonon emission, especially with UEM imaging, wherein effects of nanoscale structural and morphological features on the coupling and relaxation dynamics are expected to dictate nucleation sites and preferred wave vectors, (2) elucidation of photoinduced acoustic-phonon seeding, emergence, propagation, and decay over nanoscale crystal regions and especially with respect to local strain fields and atomic-scale disruptions in lattice order, and (3) interwoven with the first two were efforts aimed at realizing combined angstrom-femtosecond spatiotemporal imaging with UEM. The outcomes and impacts of this project were the generation of new knowledge with respect to fundamental light-matter interactions and, especially, the spatially-mediated excitation and evolution of the structural response of materials following coherent photoexcitation. Importantly, the spatial and temporal resolutions of the UEM imaging modalities used are well-suited for such studies and enable spatially-resolved mechanisms to be determined as a function of atomic order, structural features, and morphology. In addition, ultrafast crystallographic measurements were used to correlate real- and reciprocal-space dynamics in order to determine atomic-scale preferential wave vectors and ultrafast scattering mechanisms, especially as dictated by specimen boundary conditions. The obtained results, as detailed in peer-reviewed publications and presentations, illustrate the importance of ultrafast, angstrom-scale real-space imaging for developing a comprehensive understanding of energy transport and conversion in materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Benchmarking and Exploring Parameter Space of the 2-Phase Bubble Tracking Model for Liquid Mercury Target Simulation

High intensity proton pulses strike the Spallation Neutron Source (SNS)’s mercury target to provide bright neutron beams. These strikes deposit extensive energy into the mercury and its steel vessel. Prediction of the resultant loading on the target is difficult when helium gas is intentionally injected into the mercury to reduce the loading and to mitigate the pitting damage on the vessel. A 2-phase material model that incorporates the Rayleigh-Plesset (R-P) model is expected to address this complex multi-physics dynamics problem by including the bubble dynamics in the liquid mercury. We present a study comparing the measured target strains in the SNS target station with the simulation results of the solid mechanics simulation framework. We investigate a wide range of various physical model parameters, including the number of bubble families, bubble size distribution, viscosity, surface tension, etc. to understand their impact on simulation accuracy. Our initial findings reveal that using 8-10 bubble families in the model renders a simulation strain envelope that covers the experimental ones. Further optimization studies are planned to predict the strain response more accurately.

Lin, Lianshan↗
DOE OSTI2021

Ka-band linearizer for the Ultra-Compact X-ray free-electron laser at UCLA

There is a strong demand for accelerating structures able to achieve higher gradients and more compact dimensions for the next generation of linear accelerators for research, industrial and medical applications. Notably innovative technologies will permit compact and affordable advanced accelerators as the linear collider and X-ray free-electron lasers (XFELs) with accelerating gradients over twice the value achieved with current technologies. In particular XFELs are able to produce coherent X-ray pulses with peak brightness 10 orders of magnitude greater than preceding approaches, which has revolutionized numerous research fields through imaging of the nanoscopic world at the time and length scale of atom-based systems, that is of femtosecond and Angstrom. There is a strong interest for combining these two fields, to form a proper tool with the goal of producing a very compact XFEL in order to investigate multi-disciplinary topics in chemistry, biology, materials science, medicine and physics. In the framework of the Ultra-Compact XFEL project under study at the University of California, Los Angeles, a high gradient radio-frequency accelerating structure for the longitudinal phase-space linearization with an integrated voltage of at least 15 MV working on 6th harmonic of the main Linac frequency is required. We here present the electromagnetic design of a cryogenic normal-conducting 8 cm long Ka-band standing-wave linearizer working on π mode with a target accelerating gradient beyond 100 MV/m. The studies have been performed analytically and numerically to investigate the beam dynamics and electromagnetic issues.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Design of a double-sided laser heating compatible piezoelectrically driven dynamic diamond anvil cell

Piezoelectrically driven dynamic diamond anvil cells are generally limited to use at room temperature due to spatial conflicts with the optical components necessary for double-sided laser heating. Here, this work describes the design of a double-sided laser-heating-compatible, piezoelectrically driven dynamic diamond anvil cell (LH-dDAC) that expands the range of experimentally accessible compression rate/temperature space. By developing a spatially in-parallel design, in which the diamond anvils and the piezo actuators lie alongside each other, the total length of the apparatus is reduced to 66.5 mm. The new LH-dDAC is capable of probing both overpressure and compression-rate effects on the kinetics of phase transitions. We illustrate the capability of the new LH-dDAC using the following cases: (1) a simultaneous pressure and temperature jump from 19.5 GPa and room temperature to 40 GPa and ≈1550 K and (2) a controlled compression ramp at ≈1850 K and ≈100 GPa/s. By pairing rapid compression with laser heating, the new LH-dDAC opens the door to studies of diffusionally controlled transformations at high pressures and temperatures.

Copley, J. A. [Princeton Univ., NJ (United States)↗
DOE OSTI2023

Linearization of an Electron Beam’s Longitudinal Phase Space Using a Hollow-Channel Plasma

The removal of undesired beam nonlinear energy chirp (time-energy correlation) or linearization of the beam longitudinal phase space (LPS) is crucial for high-brightness linac-based scientific applications, such as x-ray free-electron lasers. In this paper, we propose that a low-density hollow channel plasma can be used as a near-ideal passive linearizer to significantly linearize the beam LPS and, at the same time, preserve the beam emittance. Physically, the passage of the beam through the hollow plasma channel excites a strong quasicosinoidal longitudinal wakefield that acts to mitigate the beam nonlinear energy chirp by superimposing a reverse chirp on the beam. The theoretical analyses and large-scale three-dimensional start-to-end simulations confirm that the beam longitudinal phase space can be almost completely linearized without noticeable beam emittance growth. In conclusion, application of such a near-ideal linearizer may significantly improve the performance of numerous accelerator-based applications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Hofmann Stability Charts Revisited for PIP-II: From Classical Theory to Assumption-Free and ML-Driven Maps

The Hofmann stability chart remains a standard for visualizing parametric resonances in space-charge–dominated linacs, but its use typically relies on non-oscillatory Vlasov dispersion relations with simplifying assumptions (continuous focusing, KV phase space, linear optics, limited transverse–longitudinal coupling). We revisit the chart for the PIP-II linac along three tracks. (1) We reproduce the conventional maps in the (νz/νx, νx/ν0x) plane for relevant εz/εx, providing a validated reference. (2) We remove key assumptions by deriving stability surfaces directly from multi-particle tracking with realistic lattice discreteness, RF defocusing, solenoid/quad optics, and bunched-beam dynamics; local tunes and early-time growth rates are estimated from envelope oscillations and projected to the same coordinates. These assumption-reduced maps recover the canonical stopbands while revealing shifts and broadenings driven by tune modulation, non-KV distributions, and transverse–longitudinal coupling at PIP-II intensities. (3) We train a compact machine-learning surrogate that emulates the growth surface from zero-current optics, tune depression, emittance ratio, bunching factor, and selected lattice descriptors, enabling rapid scans and online working-point selection. We compare the three representations on representative PIP-II sections and discuss implications for commissioning guard bands, resonance avoidance, and routine operations.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2024

The AGORA High-resolution Galaxy Simulations Comparison Project. VI. Similarities and Differences in the Circumgalactic Medium

Abstract We analyze the circumgalactic medium (CGM) for eight commonly-used cosmological codes in the AGORA collaboration. The codes are calibrated to use identical initial conditions, cosmology, heating and cooling, and star formation thresholds, but each evolves with its own unique code architecture and stellar feedback implementation. Here, we analyze the results of these simulations in terms of the structure, composition, and phase dynamics of the CGM. We show properties such as metal distribution, ionization levels, and kinematics are effective tracers of the effects of the different code feedback and implementation methods, and as such they can be highly divergent between simulations. This is merely a fiducial set of models, against which we will in the future compare multiple feedback recipes for each code. Nevertheless, we find that the large parameter space these simulations establish can help disentangle the different variables that affect observable quantities in the CGM, e.g., showing that abundances for ions with higher ionization energy are more strongly determined by the simulation’s metallicity, while abundances for ions with lower ionization energy are more strongly determined by the gas density and temperature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Compact space and infrared behavior of the effective QCD

Highlights: • Infrared regime of the effective theory in the new quadratic gauge on 4-sphere is investigated. • Abelian dominance is observed in the ghost condensed vacuum of this theory on 4-sphere. • Curvature of 4-sphere does not change the infrared behavior of present theory on 4-sphere from that of the quadratic gauge fixed theory in Euclidean spacetime. • Mass of an off-diagonal gluon on 4-sphere becomes position dependent as a consequence of curvature of 4-sphere. We aim to investigate the infrared regime in the effective theory of the new quadratic gauge in the physical compact space by defining it on 4-sphere. Abelian dominance is characterized by off-diagonal gluons acquiring dynamical masses and it hints at existence of confinement. We do observe Abelian dominance in the ghost condensed vacuum of this theory on 4-sphere. Along with this observation, we find an unusual result that mass of an off-diagonal gluon on 4-sphere is position dependent in this theory as a consequence of the curved geometry. This suggests that the curvature of 4-sphere does not change the infrared behavior of present theory on 4-sphere from that of the theory with the same quadratic gauge in Euclidean spacetime as Abelian dominance is observed in Euclidean spacetime too while it has caused mass of an off-diagonal gluon on 4-sphere to be position dependent. The effective action in the confined phase on 4-sphere and that in the 4-dim Euclidean space are found to be identical in a profound outcome.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
DOE OSTI2026

A structural and electrochemical study of perfluoropolyether-poly(ethylene oxide) solid polymer electrolytes

Solid polymer electrolytes offer attractive safety, processability, and interfacial adhesion for enabling high–energy solid-state lithium batteries, but they are often limited by narrow oxidative stability windows and low lithium-ion transference numbers. In an attempt to broaden the electrochemical stability window and increase lithium-ion transference number of poly(ethylene oxide) (PEO)-based solid polymer electrolytes, we produce an optically clear, crosslinked membrane of PEO and perfluoropolyether (PFPE) using a mixed solvent method and subsequently infuse the membrane with a lithium salt. Structural and thermal analyses reveal nanoscale phase separation between fluorocarbon and hydrocarbon domains with characteristic spacings of 7–8 nm and an elevated glass transition for the hydrocarbon phase. Consistent with this, PFPE-containing membranes exhibit substantially lower ionic conductivity than PEO analogs (dry and plasticized). The transference number and electrochemical stability are similar to pure PEO. These results demonstrate that fluorination implemented as segregated nanoscale domains does not deliver the anticipated transport or stability benefits; instead, phase separation increases tortuosity and suppresses hydrocarbon-phase dynamics. The work underscores the importance of fluorine placement and morphology control, guiding the design of partially fluorinated solid polymer electrolytes toward architectures that avoid detrimental nanoscale phase separation.

Carden, Peyton [ORNL] (ORCID:0000000162296538)↗
DOE OSTI2024

Four-dimensional phase space tomography from one-dimensional measurements of a hadron beam

In this paper, we use one-dimensional measurements to infer the four-dimensional phase space density of an accumulated proton beam in the Spallation Neutron Source (SNS) accelerator. The reconstruction was performed by maximizing the distribution’s entropy subject to the measurement constraints and thus represents the most conservative inference from the data. The reconstructed distribution reproduces the measured profiles down to the noise level, and simulations indicate that the problem is reasonably well constrained. Similar measurements could serve as benchmarks for beam dynamics simulations in the SNS or hadron accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction

Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently sensitive to follow hydrogen dynamics in isolated molecules. In a study of the photodissociation of gas phase ammonia, we simultaneously observe signatures of the nuclear and corresponding electronic structure changes resulting from the dissociation dynamics in the time-dependent diffraction. Both assignments are confirmed by ab initio simulations of the photochemical dynamics and the resulting diffraction observable. While the temporal resolution of the experiment is insufficient to resolve the dissociation in time, our results here represent an important step towards the observation of proton dynamics in real space and time.

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

Space-Charge Aberrations in Single-Shot Time-Resolved Transmission Electron Microscopy

In this paper, we discuss effects of space-charge fields on imaging performance in a single-shot time-resolved transmission electron microscope. Using a Green’s function perturbation method, we derive analytical estimates for the effects of space-charge nonlinearity on the image formation process and the associated aberration coefficients. The dependence of these coefficients on the initial beam phase space distribution is elucidated. The results are validated by particle tracking simulations and provide fundamental scaling laws for the trade-off between temporal and spatial resolutions in single-shot time-resolved transmission electron microscopy.

43 PARTICLE ACCELERATORS↗