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At least 595 records · Page 33

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DOE OSTI2025

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗

DOE OSTI2023

Driving mode analysis—How uncertain functional inputs propagate to an output

Abstract Driving mode analysis elucidates how correlated features of uncertain functional inputs jointly propagate to produce uncertainty in the output of a computation. Uncertain input functions are decomposed into three terms: the mean functions, a zero‐mean driving mode, and zero‐mean residual. The random driving mode varies along a single direction, having fixed functional shape and random scale. It is uncorrelated with the residual, and under linear error propagation, it produces an output variance equal to that of the full input uncertainty. Finally, the driving mode best represents how input uncertainties propagate to the output because it minimizes expected squared Mahalanobis distance amongst competitors. These characteristics recommend interpretation of the driving mode as the single‐degree‐of‐freedom component of input uncertainty that drives output uncertainty. We derive the functional driving mode, show its superiority to other seemingly sensible definitions, and demonstrate the utility of driving mode analysis in an application. The application is the simulation of neutron transport in criticality experiments. The uncertain input functions are nuclear data that describe how Pu reacts to bombardment by neutrons. Visualization of the driving mode helps scientists understand what aspects of correlated functional uncertainty have effects that either reinforce or cancel one another in propagating to the output of the simulation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Compact scalars at the cosmological collider

Abstract We study the dynamics of scalar fields with compact field spaces, or axions, in de Sitter space. We argue that the field space topology can qualitatively affect the physics of these fields beyond just which terms are allowed in their actions. We argue that the sharpest difference is for massless fields — the free massless noncompact scalar field does not admit a two-point function that is both de Sitter-invariant and well-behaved at long distances, while the massless compact scalar does. As proof that this difference can be observable, we show that the long-distance behavior of a heavy scalar field, and thus its cosmological collider signal, can qualitatively change depending on whether it interacts with a light compact or noncompact scalar field. We find an interesting interplay between the circumference of the field space and the Hubble scale. When the field space is much larger than Hubble, the compact field behaves similarly to a light noncompact field and forces the heavy field to dilute much faster than any free field can. However, depending on how much smaller the field space is compared to Hubble, the compact field can cause the heavy scalar to decay either faster or slower than any free field and so we conclude that there can be qualitative and observable consequences of the field space’s topology in inflationary correlation functions.

Physics↗

DOE OSTI2026

Resolving Competing Ultraviolet Photoinduced Ring-Opening and Dissociation Pathways in Iodothiophenes by Ultrafast Electron Diffraction

The ultraviolet photochemistry of halothiophenes is thought to proceed via competing pathways, prompt C–X (X = halogen) bond fission, and parent ring opening followed by fragmentation, yet direct structural evidence distinguishing these mechanisms is limited. Here, time-resolved gas-phase ultrafast electron diffraction (UED) has been used to directly follow the structural dynamics of 2- and 3-iodothiophene following photoexcitation at 247 nm. For both isomers, the time-resolved pair distribution functions reveal the appearance of new interatomic distances that cannot be explained by simple C–I bond cleavage and formation of C 4 SH 3 radical cofragments. The signatures, particularly those for 2-iodothiophene, are consistent with a rival ring-opening channel of the intact parent, which evolve on time scales distinct from those associated with the direct C–I bond cleavage. In addition, the extracted kinetics indicate that the ring-opening channel occurs faster in 2-iodothiophene than in the 3-isomer at this excitation wavelength. Furthermore, these measurements provide direct geometric evidence for competing pathways leading to different structures following photodissociation in a model heteroaromatic and further establish UED as a sensitive probe of complex excited-state chemistry.

Bond cleavage↗

DOE OSTI2024

Feasibility of an experiment on clumping induced by the Crow instability along a shocked cylinder

The growth of three-dimensional perturbations subject to the Crow instability along a vortex dipole resulting from the passage of a shock wave through a heavy gaseous cylinder is examined numerically. A linear stability analysis is performed based on geometric parameters extracted from two-dimensional simulations to determine the range of unstable wavenumbers, which is found to extend from 0.0 to 1.3 when normalized by the core separation distance. The analysis is then verified by comparison to three-dimensional simulations, which clearly show the development of the instability and the pinch-off of the vortex dipole into isolated vortex rings, which manifest as clumps of the original cylinder material. A scaling law is developed to determine the relevant spatiotemporal scales of the instability development, which is then used to assess the feasibility of a high-energy-density experiment visualizing clump formation. Specifically, a shocked cylinder with an initial diameter of 100 μm consisting of a perturbation of approximate wavelength and amplitude of 600 and 10 μm, respectively, is expected to form clumps resulting from the Crow instability approximately 40 ns after it is shocked, with dynamics which can be readily visualized on the Omega EP laser facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Octupole correlations near Te 110

The lifetime of the 2 + and 9 – , 11 – , 13 – , 15 – states in the neutron-deficient 110 Te was measured for the first time using the recoil distance Doppler shift technique. The reported value of the reduced transition probability B(E2; $0$$^{+}_{g.s}$ → 2 + ) = 4.3(8) × 10 3 e 2 fm 4 supports the systematic for even-mass Te isotopes and was interpreted in the framework of the large-scale shell model and cranked shell model calculations. The measured reduced transition probabilities in the negative-parity yrast band revealed the upward trend towards the high spins. Furthermore, the enhanced collectivity is discussed in terms of the tilted axis cranking approach and the symmetry configuration mixing method with the Gogny D1S interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Optimizing Power Generation of a Bottom-Raised Oscillating Surge Wave Energy Converter Using a Theoretical Model: Preprint

Preliminary sizing of an oscillating surge wave energy converter (OSWEC) is an iterative process that relies on knowledge of the relevant hydrodynamic coefficients for a given geometry. Often, the complex definition of the device geometry requires coefficients to be obtained through experiments or numerical boundary element solvers such as WAMIT. These techniques demand significant user and computational effort, therefore inhibiting the fine scale parametrization of object dimensions. In this study, a theoretical model, originally presented in Michele et al. (2016), is developed and demonstrated to efficiently optimize the power production for an OSWEC device (subjected to certain environmental conditions) with variations in device widths, heights, and distances from the seabed. Assuming negligible device thickness, the OSWEC motions are modelled as a bottom-raised two-dimensional flap in regular waves using potential flow theory formulated in elliptical coordinates. The solutions to this diffraction-radiation problem are obtained using Mathieu functions with appropriate boundary conditions. The resulting potentials are then used to derive frequency-dependent expressions for the added mass and radiation damping coefficients, along with wave excitation magnitude in surge, pitch, and coupled surge-pitch motions. Good agreement in hydrodynamic coefficient curves is shown between the theoretical model and the numerical results obtained from the boundary element-based program WAMIT. The theoretical model is then employed to maximize the time-averaged output power while maintaining or reducing the hinge reaction force, with variations in device dimensions, wave frequency and amplitude.

ACE↗

DOE OSTI2021

Optimizing Power Generation of a Bottomraised Oscillating Surge Wave Energy Converter Using a Theoretical Model

ACE↗

DOE OSTI2022

Active galactic nuclei signatures in Red Geyser galaxies from Gemini GMOS-IFU observations

ABSTRACT Red Geysers are quiescent galaxies with galactic scale ionized outflows, likely due to low-luminosity active galactic nuclei (AGN). We used Gemini GMOS-IFU observations of the inner ∼1–3 kpc of nine Red Geysers selected from the MaNGA survey to study the gas ionization and kinematics. The emission-line ratios suggest the presence of Seyfert/LINER (Low Ionization Nuclear Emission Region) nuclei in all sources. Two galaxies show Hα equivalent width ( Hα EW) larger than 3 Å (indicative of AGN ionization) within an aperture 2 ${_{.}^{\prime\prime}}$5 of diameter (1.3–3.7 kpc at the distance of galaxies) for MaNGA data, while with the higher resolution GMOS data, four galaxies present Hα EW>3 Å within an aperture equal to the angular resolution (0.3–0.9 kpc). For two objects with GMOS-IFU data, the Hα EW is lower than 3 Å but larger than 1.5 Å, most probably due to a faint AGN. The spatially resolved electron density maps show values between 100 and 3000 cm −3 and are consistent with those determined in other studies. The large (MaNGA) and the nuclear scale (GMOS-IFU) gas velocity fields are misaligned, with a kinematic position angle difference between 12° and 60°. The [N ii] λ6583 emission-line profiles are asymmetrical, with blue wings on the redshifted side of the velocity field and red wings on the blueshifted side. Our results support previous indications that the gas in Red Geysers is ionized by an AGN, at least in their central region, with the presence of outflows, likely originating in a precessing accretion disc.

Ilha, Gabriele S. (ORCID:0000000191006106)↗

DOE OSTI2025

Path to a single-stage, 100-GeV electron beam via a flying-focus-driven laser-plasma accelerator

Dephasingless laser wakefield acceleration (DLWFA), a novel laser wakefield acceleration concept based on the recently demonstrated “flying focus” technology, offers a new paradigm in laser-plasma acceleration that could advance the progress toward a TeV linear accelerator using a single-stage system without guiding structures. The recently proposed NSF OPAL laser facility could be the transformative technology that enables this grand challenge in laser-plasma acceleration. We review the viable parameter space for DLWFA based on the scaling of its performance with laser and plasma parameters, and we compare that performance to traditional laser wakefield acceleration. These scalings indicate the necessity for ultrashort, high-energy laser architectures such as NSF OPAL to achieve groundbreaking electron energies using DLWFA. Initial results from MTW-OPAL, the platform for the 6-J DLWFA demonstration experiment, show a tight, round focal spot over a distance of 3.7 mm. New particle-in-cell simulations of that platform indicate that using hydrogen for DLWFA reduces the amount of laser light that is distorted due to refraction at ionization fronts. An experimental path, and the computational and technical design work along that path, from the current status of the field to a single-stage, 100-GeV electron beam via DLWFA on NSF OPAL is outlined. Progress along that path is presented.

Shaw, J. L. [University of Rochester, NY (United S↗

DOE OSTI2021

Sparse Approximate Multifrontal Factorization with Butterfly Compression for High-Frequency Wave Equations

In this work, we present a fast and approximate multifrontal solver for large-scale sparse linear systems arising from finite-difference, finite-volume or finite-element discretization of high-frequency wave equations. The proposed solver leverages the butterfly algorithm and its hierarchical matrix extension for compressing and factorizing large frontal matrices via graph-distance guided entry evaluation or randomized matrix-vector multiplication-based schemes. Complexity analysis and numerical experiments demonstrate $\mathcal{O}(N\log^2 N)$ computation and $\mathcal{O}(N)$ memory complexity when applied to an $N\times N$ sparse system arising from 3D high-frequency Helmholtz and Maxwell problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

TEAMER: FOSWEC Mooring Modeling and Analysis, Post Access Report and Data

Floating oscillating surge wave energy converters (FOSWECs) offer several advantages over bottom-hinged oscillating surge wave energy converters, including large wave potential at deep-water sites with fewer permitting and environmental concerns outside territorial waters. As a team, Stevens Institute of Technology, Virginia Tech and Resolute Marine Energy are designing a 100 kW FOSWEC with DOE support (2020-2021) for the PacWave test site "PacWave". The proposed FOSWEC consists of a floating platform, two pivoting flaps, and an innovative power-take-off (PTO). The distance between the two flaps is around half the typical wavelength, resulting in out-of-phase motion and a reduction in motion of the frame and mooring loads. The overall goal of the project is to design, build, deploy and analyze a 1:2 scale (100-kW annual averaged electrical power output) device with reduced levelized cost of energy (LCOE) and peak-to-average power ratio, through the co-design and control of the PTO, WEC, and floating platform. This submission includes a Post Access Report and data for the project of Mooring Modeling and Analysis for Floating Oscillating Surge Wave Energy Converter that Powers Marine Aquaculture of RFTS2 (request for technical support). The data are used to generate all figures in the Post Access Report. Project was a collaboration between Virginia Tech and the National Renewable Energy Lab, with funding from TEAMER.

16 TIDAL AND WAVE POWER↗

DOE OSTI2020

Multi-Scale Lithofacies and Chemostratigraphic Analysis of Two Middle Devonian Marcellus Shale Wells in Northern West Virginia, USA

The Marcellus Shale Energy and Environmental Laboratory (MSEEL) consists of two project areas within the dry gas producing region of the Marcellus shale play in Monongalia County, West Virginia. MSEEL is a collaborative field project led by West Virginia University, with Northeast Natural Energy LLC, several industrial partners, and sponsored by the US Department of Energy National Energy Technology Laboratory. The study areas are drilled approximately 8.5 miles apart to better understand the vertical and lateral changes in stratigraphy over a short distance. Two vertical pilot wells, MIP-3H and Boggess 17H were drilled in the fall of 2015 and spring of 2019, respectively. Core was recovered from the MIP-3H (API: 47-061-01707-00-00) 112 feet (34m) between depths of 7445 to 7557 feet, and from the Boggess 17H (API: 47-061-01812-00-00) 139 feet (42m) between depths of 7908 and 8012 ft. A full suite of triple combo (gamma ray, neutron, density logs), image logs, and advanced logging tools were run in both wells and calibrated to core analysis. Core analysis includes medical computed tomography (CT) scans, mineralogy and chemostratigraphy determined from handheld X-Ray fluorescence (hhXRF) and X-Ray powder diffraction (XRD) measurements, and determination of total organic content (TOC). Lithofacies were determined at core-scale using traditional core description techniques and medical CT-scan images. Log-scale facies are based on mineralogy and TOC data and developed using petrophysical logging data calibrated to core data (XRD and pyrolysis data). Chemostratigraphic analysis utilized hhXRF data to determine the major and trace element trends in the cores. In the two wells six shale lithofacies were recognized at the core and log scale. Both wells show organic-rich facies (TOC > 6.5%) primarily in the middle and lower Marcellus, with a slight decrease in thickness of this interval in the Boggess 17H. This interval is interpreted as an increase in paleo-productivity (increased Ni, Zn, and V), decreased sedimentation (decreased detrital proxies), and anoxic to euxinic conditions (increased Mo and chalcophile elements). Paleo-redox conditions in both wells are dynamic throughout deposition transitioning between euxinic/anoxic to dysoxic/oxic. This trend is seen through elemental proxies and calcite/pyrite concretion distributions.

03 NATURAL GAS↗

DOE OSTI2021

Co-Design of Free-Space Metasurface Optical Neuromorphic Classifiers for High Performance

Classification of features in a scene typically requires conversion of the incoming photonic field into the electronic domain. Recently, an alternative approach has emerged whereby passive structured materials can perform classification tasks by directly using free-space propagation and diffraction of light. In this manuscript, we present a theoretical and computational study of such systems and establish the basic features that govern their performance. We show that system architecture, material structure, and input light field are intertwined and need to be co-designed to maximize classification accuracy. Our simulations show that a single layer metasurface can achieve classification accuracy better than conventional linear classifiers, with an order of magnitude fewer diffractive features than previously reported. For a wavelength λ, single layer metasurfaces of size 100λ × 100λ with an aperture density λ –2 achieve ~96% testing accuracy on the MNIST data set, for an optimized distance ~100λ to the output plane. This is enabled by an intrinsic nonlinearity in photodetection, despite the use of linear optical metamaterials. Furthermore, we find that once the system is optimized, the number of diffractive features is the main determinant of classification performance. The slow asymptotic scaling with the number of apertures suggests a reason why such systems may benefit from multiple layer designs. Finally, we show a trade-off between the number of apertures and fabrication noise.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Uncovering the hydride ion diffusion pathway in barium hydride via neutron spectroscopy

Solid state materials possessing the ability for fast ionic diffusion of hydrogen have immense appeal for a wide range of energy-related applications. Ionic hydrogen transport research is dominated by proton conductors, but recently a few examples of hydride ion conductors have been observed as well. Barium hydride, BaH 2 , undergoes a structural phase transition around 775 K that leads to an order of magnitude increase in the ionic conductivity. This material provides a prototypical system to understand hydride ion diffusion and how the altered structure produced by the phase transition can have an enormous impact on the diffusion. We employ quasielastic and inelastic neutron scattering to probe the atomic scale diffusion mechanism and vibrational dynamics of hydride ions in both the low- and high-temperature phases. Jump lengths, residence times, diffusion coefficients, and activation energies are extracted and compared to the crystal structure to uncover the diffusion pathways. We find that the hydrogen jump distances, residence times, and energy barriers become reduced following the phase transition, allowing for the efficient conduction of hydride ions through a series of hydrogen jumps of length L = 3.1 Å.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Role of transferred graphene on atomic interaction of GaAs for remote epitaxy

Remote epitaxy is a recently discovered type of epitaxy, wherein single-crystalline thin films can be grown on graphene-coated substrates following the crystallinity of the substrate via remote interaction through graphene. Although remote epitaxy provides a pathway to form freestanding membranes by controlled exfoliation of grown film at the graphene interface, implementing remote epitaxy is not straightforward because atomically precise control of interface is required. Here, we unveil the role of the graphene–substrate interface on the remote epitaxy of GaAs by investigating the interface at the atomic scale. By comparing remote epitaxy on wet-transferred and dry-transferred graphene, we show that interfacial oxide layer formed at the graphene–substrate interface hinders remote interaction through graphene when wet-transferred graphene is employed, which is confirmed by an increase of interatomic distance through graphene and also by the formation of polycrystalline films on graphene. On the other hand, when dry-transferred graphene is employed, the interface is free of native oxide, and single-crystalline remote epitaxial films are formed on graphene, with the interatomic distance between the epilayer and the substrate matching with the theoretically predicted value. The first atomic layer of the grown film on graphene is vertically aligned with the top layer of the substrate with these atoms having different polarities, substantiating the remote interaction of adatoms with the substrate through graphene. These results directly show the impact of interface properties formed by different graphene transfer methods on remote epitaxy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Strong-coupling quantum dot microscope

Here, we report the development and fabrication of a novel cryogenic instrument, a scanning quantum dot microscope (SQDM), capable of positioning a quantum dot to within tunneling range of a sample surface. The microscope is strong-coupling in the sense that electron wavefunctions in the quantum dot can directly overlap with electron wavefunctions in the sample, in contrast to probes based on electric-field coupling. The SQDM consists of a sharp glass probe with two asymmetric electrodes leading to an aluminum quantum dot at the apex. One electrode is capacitively coupled to the quantum dot, while the other lead is connected to the dot via a tunneling junction. A charge sensing circuit constructed from a high-electron-mobility transistor is attached to the capacitance lead to measure the charge state of the dot. The last key feature of the design is a tilted-apex geometry. This design feature, in conjunction with the capacitive sensing scheme, results in a robust quantum-dot probe capable of operating within angstrom distances of the sample surface while protecting the single tunnel junction responsible for electron transport onto the quantum dot. We demonstrate that our instrument can detect single-electron tunneling events and can also be operated as a standard scanning tunneling microscope capable of nanometer-scale resolution of the surface topography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Numerical design considerations for vapor transport deposition of metal-halide perovskite thin films

While metal-halide perovskites (MHPs) offer high efficiency and potential application in single junction and tandem solar cells, challenges remain in translating solution-based methods to commercial-scale production. Vapor transport deposition (VTD) offers advantages such as precise control over film composition and purity, as well as the possibility of achieving high thin film deposition rates for scale-up. In this work, a numerical model is developed to simulate the deposition process, analyzing the impact of parameters including source material temperature, carrier gas and dilution gas flow rates, and chamber pressure to optimize deposition rates and film uniformity. Geometrical parameters, such as throw distance, are also found to significantly affect rate and uniformity. Furthermore, the modeling results presented here offer valuable insight for improving the scalability of VTD for the processing of metal-halide perovskites.

Chemical vapor deposition↗