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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation

Atomically precise nanoclusters (NCs) are promising building blocks for designing materials and interfaces with unique properties. By incorporating heteroatoms into the core, the electronic and magnetic properties of NCs can be precisely tuned. To accurately predict these properties, density functional theory (DFT) is often employed, making the rigorous benchmarking of DFT results particularly important. In this study, we present a benchmarking approach based on metal chalcogenide NCs as a model system. We synthesized a series of bimetallic, iron-cobalt chalcogenide NCs [Co 6-x Fe x S 8 (PEt 3 ) 6 ] + (x = 0-6) (PEt = triethyl phosphine) and investigated the effect of heteroatoms in the octahedral metal chalcogenide core on their size and electronic properties. Using ion mobility-mass spectrometry (IM-MS), we observed a gradual increase in the collision cross section (CCS) with an increase in the number of Fe atoms in the core. DFT calculations combined with trajectory method CCS simulations successfully reproduced this trend, revealing that the increase in cluster size is primarily due to changes in metal-ligand bond lengths, while the electronic properties of the core remain largely unchanged. Moreover, this method allowed us to exclude certain multiplicity states of the NCs, as their CCS values were significantly different from those predicted for the lowest-energy structures. Here, this study demonstrates that gas-phase IM-MS is a powerful technique for detecting subtle size differences in atomically precise NCs, which are often challenging to observe using conventional NC characterization methods. Accurate CCS measurements are established as a benchmark for comparison with theoretical calculations. The excellent correspondence between experimental data and theoretical predictions establishes a robust foundation for investigating structural changes of transition metal NCs of interest to a broad range of applications.

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

Hybrid Simulation of Proton Cyclotron Waves Upstream of Mars Generated by Pickup Ion Beam Distribution

Linear instability analysis as well as a corresponding two‐dimensional hybrid simulation are performed to examine the excitation of the proton cyclotron waves observed upstream of Mars. The waves are believed to be excited by the pickup ions produced from the ionization of the Martian hydrogen exosphere. And previous statistical analysis of wave observations suggested that the waves are mostly related to pickup ion beam velocity distributions. While earlier linear instability analysis of pickup ion beam distributions has mainly been focused on the parallel unstable modes, our analysis reveals that the maximum growth rate occurs at very oblique propagation. The corresponding hybrid simulation confirms the linear analysis results and further demonstrates that the pickup ions are scattered toward an isotropic shell velocity distribution by the waves excited. Interestingly, the waves at oblique propagation gradually damp out and the system is eventually dominated by waves of quasi‐parallel propagation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Machine learning the metastable phase diagram of covalently bonded carbon

Abstract Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, which may exhibit desirable properties. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases to construct “metastable” phase diagrams for materials far-from-equilibrium. Using carbon as a prototypical system, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to far-from-equilibrium (400 meV/atom). We incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. In particular, we identify the previously ambiguous structure of n -diamond as a cubic-analog of diaphite-like lonsdaelite phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Global heliospheric termination shock strength in the solar–interstellar interaction

A heliospheric termination shock (HTS) surrounds our Solar System at approximately 100 astronomical units from the Sun, where the expanding solar wind (SW) is compressed and heated before encountering the interstellar medium. HTS-accelerated particles govern the pressure balance with the interstellar medium, but little is known about the global properties of the HTS beyond in situ measurements from Voyager in only two directions of the sky. Here we fill this gap by extracting the HTS strength using particle-in-cell, test particle and magnetohydrodynamic simulations, constrained by Interstellar Boundary Explorer observations of energetic neutral atoms produced from HTS-accelerated particles. Our results reveal there is a higher compression near the poles during solar minimum compared with solar maximum due to the higher Mach number flow. North–south asymmetries arise from the disparate evolution of the polar coronal holes, while minimum compression near the flanks is probably due to SW slowing from mass loading over a greater distance to the HTS. The results imply a strong connection between the HTS strength and the SW and interstellar medium dynamics.

Astrophysical plasmas↗
DOE OSTI2023

Erasure conversion in a high-fidelity Rydberg quantum simulator

Minimizing and understanding errors is critical for quantum science, both in noisy intermediate scale quantum (NISQ) devices and for the quest towards fault-tolerant quantum computation. Rydberg arrays have emerged as a prominent platform in this context with impressive system sizes and proposals suggesting how error-correction thresholds could be significantly improved by detecting leakage errors with single-atom resolution, a form of erasure error conversion. However, two-qubit entanglement fidelities in Rydberg atom arrays have lagged behind competitors and this type of erasure conversion is yet to be realized for matter-based qubits in general. Here we demonstrate both erasure conversion and high-fidelity Bell state generation using a Rydberg quantum simulator. When excising data with erasure errors observed via fast imaging of alkaline-earth atoms, we achieve a Bell state fidelity of $\ge 0.997{1}_{-13}^{+10}$ , which improves to $\ge 0.998{5}_{-12}^{+7}$ when correcting for remaining state-preparation errors. We further apply erasure conversion in a quantum simulation experiment for quasi-adiabatic preparation of long-range order across a quantum phase transition, and reveal the otherwise hidden impact of these errors on the simulation outcome. Our work demonstrates the capability for Rydberg-based entanglement to reach fidelities in the 0.999 regime, with higher fidelities a question of technical improvements, and shows how erasure conversion can be utilized in NISQ devices. These techniques could be translated directly to quantum-error-correction codes with the addition of long-lived qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗
DOE OSTI2025

Reconstruction of beam parameters and betatron radiation spectra measured with a Compton spectrometer

The photon flux resulting from high-energy electron beam interactions with high-field systems, such as those found in the upcoming FACET-II experiments at the SLAC National Accelerator Laboratory, yields deep insight into the electron beam’s underlying dynamics during the interaction. However, extracting this information is an intricate process. To demonstrate how to approach this challenge using modern methods, this paper utilizes simulated data that models plasma wakefield acceleration-derived betatron radiation in experiments to determine reliable methods of reconstructing key beam and beam-plasma interaction properties. For betatron radiation measurements, translating the observed 200⁢ keV to 30⁢ MeV photon double-differential energy-angle spectra obtained from an advanced Compton spectrometer requires testing multiple methods to optimize the pipeline from its response to incident electron beam information. The paper compares maximum likelihood estimation and machine learning to refine the translation of photon spectra into precise electron beam metrics, such as spot size, energy, and emittance, enhancing the understanding of beam behavior within these dense, high-field environments. We also introduce machine learning and the expected maximization algorithm to reconstruct the primary photon spectrum, employing a multilayer neural network for regression analysis of the energy and angle spectra. With appropriate modifications, the advanced methods reproduce relevant incident beam parameters with high accuracy, even for beam sizes in the <10 μ⁢m range. This capacity is critical to understanding intense beam propagation and its optimization in plasma.

Beam code development & simulation techniques↗
DOE OSTI2020

Non-Stationary Power System Forced Oscillation Analysis using Synchrosqueezing Transform

Non-stationary forced oscillations (FOs) have been observed in power system operations. However, most detection methods assume that the frequency of FOs is stationary. In this paper, we present a methodology for the analysis of nonstationary FOs. Firstly, Fourier synchrosqueezing transform (FSST) is used to provide a concentrated time-frequency representation of the signals that allows identification and retrieval of non-stationary signal components. To continue, the Dissipating Energy Flow (DEF) method is applied to the extracted components to locate the source of forced oscillations. The methodology is tested using simulated as well as real PMU data. In conclusion, the results show that the proposed FSST-based signal decomposition provides a systematic framework for the application of DEF Method to non-stationary FOs.

42 ENGINEERING↗
DOE OSTI2020

PSF–NET: A Nonparametric Point-spread Function Model for Ground-based Optical Telescopes

Ground-based optical telescopes are seriously affected by atmospheric turbulence induced aberrations. Understanding properties of these aberrations is important both for instrument design and image restoration method development. Because the point-spread function can reflect performance of the whole optic system, it is appropriate to use the point-spread function to describe atmospheric turbulence induced aberrations. Assuming point-spread functions induced by the atmospheric turbulence with the same profile belong to the same manifold space, we propose a nonparametric point-spread function—PSF–NET. The PSF–NET has a cycle convolutional neural network structure and is a statistical representation of the manifold space of PSFs induced by the atmospheric turbulence with the same profile. Testing the PSF–NET with simulated and real observation data, we find that a well trained PSF–NET can restore any short exposure images blurred by atmospheric turbulence with the same profile. Besides, we further use the impulse response of the PSF–NET, which can be viewed as the statistical mean PSF, to analyze interpretation properties of the PSF–NET. We find that variations of statistical mean PSFs are caused by variations of the atmospheric turbulence profile: as the difference of the atmospheric turbulence profile increases, the difference between statistical mean PSFs also increases. The PSF–NET proposed in this paper provides a new way to analyze atmospheric turbulence induced aberrations, which would benefit the development of new observation methods for ground-based optical telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Weak-lensing Detection of Intercluster Filaments in Three Nearby Cluster Systems

Abstract Direct detection of intercluster filaments is challenging due to their low surface density, resulting in a weak deflection field. We present weak-lensing detections of intercluster filaments using wide-field Dark Energy Camera observations from the Local Volume Complete Cluster Survey. A matched-filter method was applied to identify filamentary structures in three nearby ( z < 0.1) systems centered on A401, A2029, and A3558. We discover two filaments (>3 σ ) in each system, with the strongest detections (5.2 σ –5.8 σ ) around A401 and A2029. In particular, we report the first robust weak-lensing detections (≳5 σ ) of the intercluster bridges connecting the cluster pairs A401/399, A2029/2033, A2029/SIG, and A3558/3556. Adopting a filament convergence model motivated by numerical simulations, we infer the maximum convergence ( κ 0 ) and characteristic width ( h c ) for all six filaments, yielding κ 0 ∼ 0.016–0.040 and h c ∼ 0.23–0.43 Mpc. The performance of the matched-filter technique is validated using mock shear catalogs and further tested on a null field around A2351. We explore the potential of using the B-mode lensing signal of filaments to suppress cluster-induced shear contamination. We also quantify the biasing effect of closely separated terminal clusters to the filament signal. These results demonstrate the feasibility of directly mapping dark matter filaments with current and future wide-field weak-lensing datasets.

Shinde, Rahul [Brown University] (ORCID:0000000273↗
DOE OSTI2021

Programmable Site‐Specific Functionalization of DNA Origami with Polynucleotide Brushes

Abstract Combining surface‐initiated, TdT (terminal deoxynucleotidyl transferase) catalyzed enzymatic polymerization (SI‐TcEP) with precisely engineered DNA origami nanostructures (DONs) presents an innovative pathway for the generation of stable, polynucleotide brush‐functionalized DNA nanostructures. We demonstrate that SI‐TcEP can site‐specifically pattern DONs with brushes containing both natural and non‐natural nucleotides. The brush functionalization can be precisely controlled in terms of the location of initiation sites on the origami core and the brush height and composition. Coarse‐grained simulations predict the conformation of the brush‐functionalized DONs that agree well with the experimentally observed morphologies. We find that polynucleotide brush‐functionalization increases the nuclease resistance of DONs significantly, and that this stability can be spatially programmed through the site‐specific growth of polynucleotide brushes. The ability to site‐specifically decorate DONs with brushes of natural and non‐natural nucleotides provides access to a large range of functionalized DON architectures that would allow for further supramolecular assembly, and for potential applications in smart nanoscale delivery systems.

Yang, Yunqi↗
DOE OSTI2021

Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels

The dislocation dense cellular structures observed in additively manufactured (AM) stainless steels can allow these materials to have enhanced strength and ductility compared to conventionally manufactured materials. Effective design of radiation resistant materials often necessitates creating microstructures containing of a high density of dislocations that act as sinks for radiation induced defects. This work uses molecular dynamics simulations to study the impact of pre-existing defects on radiation damage in stainless steel 316L fabricated by the laser powder bed fusion process. The evolution of synthetically generated dislocations in a crystal system in response to multiple radiation collision cascades suggest that dislocation dense regions reduce the probability of surviving point defects forming clusters. This finding seems to result from the dislocation cores’ ability to absorb point defects, thereby limiting the formation of clusters during the recombination phase. However, after successive cascades, the ability of the dislocation entanglement to prevent defect formation is diminished and defect cluster formation trends to an equilibrium. Accordingly, it is hypothesized that in an experimental setting the dislocation cells will initially act as neutral sinks for point defects, potentially delaying the onset of radiation damage effects; but, these structures will be degraded due to radiation-enhanced diffusion and lose their effectiveness at doses above 1.5–2 displacements per atom. Nevertheless, the ability to produce complex and feature-specific microstructures suggests promise for the design of radiation tolerant materials using AM methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

How the Hydrophobic Interface between a Perfluorosulfonic Acid Polymer and Water Vapor Controls Membrane Hydration

Stable hydration in perfluorinated polyelectrolyte membranes such as Nafion is essential to maintain good ion conductivity and manage permeation, especially in vapor-fed devices where water content depends on relative humidity in a gas stream. Extensive studies in the literature have shown that Nafion hydration in water vapor is controlled by its interfacial transport resistance. Nafion forms a fluorine-rich layer at the polymer-gas interface, and it has been proposed that this layer blocks water transport due to its hydrophobicity. To develop a molecular-level description of the physics underlying transport resistance in this system, we have performed a computational reaction-diffusion kinetics study of water evaporation from Nafion. Two distinct models are examined, one mimicking the blocking function proposed in the literature and the other assuming that there is no blocking, treating instead water evaporation as a dynamic balance between uptake from the gas and desorption from the polymer surface. Simulation results are compared to time-dependent infrared data over a range of 100-0% relative humidity from the literature. Only the dynamic model successfully reproduces experimental observations. This indicates that the physical nature of interfacial transport resistance is not slow diffusion across an interfacial layer; rather, it is due to the competition between dehydration and rehydration. The simulation data provide details on the accompanying water distributions throughout the membrane and on interfacial kinetics, showing that they are characterized by strong fluctuations.

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

The cosmic web around the Coma cluster from constrained cosmological simulations

Galaxy clusters in the Universe occupy the important position of nodes of the cosmic web. They are connected among them by filaments, elongated structures composed of dark matter, galaxies, and gas. The connection of galaxy clusters to filaments is important, as it is related to the process of matter accretion onto the former. For this reason, investigating the connections to the cosmic web of massive clusters, especially well-known ones for which a lot of information is available, is a hot topic in astrophysics. In a previous work, we performed an analysis of the filament connections of the Coma cluster of galaxies, as detected from the observed galaxy distribution. In this work we resort to a numerical simulation whose initial conditions are constrained to reproduce the local Universe, including the region of the Coma cluster to interpret our observations in an evolutionary context. We detect the filaments connected to the simulated Coma cluster and perform an accurate comparison with the cosmic web configuration we detect in observations. We perform an analysis of the halos’ spatial and velocity distributions close to the filaments in the cluster outskirts. We conclude that, although not significantly larger than the average, the flux of accreting matter on the simulated Coma cluster is significantly more collimated close to the filaments with respect to the general isotropic accretion flux. This paper is the first example of such a result and the first installment in a series of publications which will explore the build-up of the Coma cluster system in connection to the filaments of the cosmic web as a function of redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries

Lithium dendrites can lead to a short circuit and battery failure, and developing strategies for their suppression is of considerable importance. In this work, we study the growth of dendrites in a simple model system where the solvent is a continuum and the lithium ions are hard spheres that can deposit by sticking to existing spheres or the electrode surface. Using stochastic dynamics simulations, we investigate the effect of applied voltage and diffusion constant on the growth of dendrites. We find that the diffusion constant is the most significant factor, and the inhomogeneity of the electric field does not play a significant role. Additionally, the growth is most pronounced when the applied voltage and diffusion constant are both low. We observe a structural change from broccoli to cauliflower shape as the diffusion constant is increased. The simulations suggest that a control of electrolyte parameters that impact lithium diffusion might be an attractive route to controlling dendrite growth.

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

Stereoselective recognition of morphine enantiomers by μ -opioid receptor

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor (MOR) exhibits binding affinity towards (-)-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the (+)-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of (-)-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast, (+)-morphine fails to sustain the activation state of MOR. Furthermore, the results suggest that specific residues, namely D114 2.50 and D147 3.32 , are deprotonated in the active state of MOR bound to (-)-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

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

Destructive Error Interference in Product-Formula Lattice Simulation

Quantum computers can efficiently simulate the dynamics of quantum systems. Here, we study the cost of digitally simulating the dynamics of several physically relevant systems using the first-order product-formula algorithm. We show that the errors from different Trotterization steps in the algorithm can interfere destructively, yielding a much smaller error than previously estimated. In particular, we prove that the total error in simulating a nearest-neighbor interacting system of n sites for time t using the first-order product formula with r time slices is O ( n t / r + n t 3 / r 2 ) when n t 2 / r is less than a small constant. Given an error tolerance ϵ , the error bound yields an estimate of max { O ( n 2 t / ϵ ) , O ( n 2 t 3 / 2 / ϵ 1 / 2 ) } for the total gate count of the simulation. The estimate is tighter than previous bounds and matches the empirical performance observed in Childs et al. [ Proc. Natl. Acad. Sci. U.S.A. 115 , 9456 (2018) ]. We also provide numerical evidence for potential improvements and conjecture an even tighter estimate for the gate count.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Shifting and Splitting of Resonance Lines due to Dynamical Friction in Plasmas

We report a quasilinear plasma transport theory that incorporates Fokker-Planck dynamical friction (drag) and pitch angle scattering is self-consistently derived from first principles for an isolated, marginally unstable mode resonating with an energetic minority species. It is found that drag fundamentally changes the structure of the wave-particle resonance, breaking its symmetry and leading to the shifting and splitting of resonance lines. In contrast, scattering broadens the resonance in a symmetric fashion. Comparison with fully nonlinear simulations shows that the proposed quasilinear system preserves the exact instability saturation amplitude and the corresponding particle redistribution of the fully nonlinear theory. Even in situations in which drag leads to a relatively small resonance shift, it still underpins major changes in the redistribution of resonant particles. This novel influence of drag is equally important in plasmas and gravitational systems. In fusion plasmas, the effects are especially pronounced for fast-ion-driven instabilities in tokamaks with low aspect ratio or negative triangularity, as evidenced by past observations. The same theory directly maps to the resonant dynamics of the rotating galactic bar and massive bodies in its orbit, providing new techniques for analyzing galactic dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗