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At least 757 records · Page 42

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DOE OSTI2022

All-Carbon Nanotube Solar Cell Devices Mimic Photosynthesis

We report that both solar cells and photosynthetic systems employ a two-step process of light absorption and energy conversion. In photosynthesis, they are performed by distinct proteins. However, conventional solar cells use the same semiconductor for optical absorption and electron-hole separation, leading to inefficiencies. Here, we show that an all-semiconducting single-walled carbon nanotube (s-SWCNTs) device provides an artificial system that models photosynthesis in a tandem geometry. We use distinct chirality s-SWCNTs to separate the site and direction of light absorption from those of power generation. Using different bandgap s-SWCNTs, we implement an energy funnel in dual-gated p-n diodes. The device captures photons from multiple regions of the solar spectrum and funnels photogenerated excitons to the smallest bandgap s-SWCNT layer, where they become free carriers. We demonstrate an increase in the photoresponse by adding more s-SWCNT layers of different bandgaps without a corresponding deleterious increase in the dark leakage current.

14 SOLAR ENERGY↗

DOE OSTI2021

Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

Femtosecond X-ray pump X-ray probe experiments are currently possible at free electron lasers such as the linac coherent light source (LCLS), which opens new opportunities for studying solvated transition metal-ligand complexes. In order to make the most effective use of these kinds of experiments, it is necessary to determine which chemical properties an X-ray pump pulse will measure. In this paper, we have combined electron cascade calculations and excited-state time-dependent density functional theory calculations to predict the initial state prepared by an X-ray pump and the subsequent X-ray probe spectra at the Fe K-edge in the solvated model transition metal complex, K 4 Fe II (CN) 6 . We find several key spectral features that report on the ligand-field splitting, solvent-solute interactions, and the 3p and 3d electron interactions. We then show how these features could be measured in an experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Characterization of Low-energy Ionization Signals in Silicon Detectors for the Nab Experiment

The Nab (Neutron a b) experiment is designed to measure the beta-antineutrino angular correlation in free neutron 𝛽 decay with an ultimate precision goal of 0.1%, providing input for tests of Cabibbo-Kobayashi-Maskawa matrix unitarity. This measurement is performed via detection of electrons and protons in delayed coincidence using custom large-area segmented silicon detectors. We present the characterization of one such detector system to establish the proton energy and timing response, using a dedicated proton accelerator. The detected proton peak was studied for 25, 30, and 35 keV incident protons on a set of detector segments and multiple cooling cycles over a one-year period. Ionization losses were consistent with models of the detector dead layer with thicknesses less than 100 nm. The detected proton peak was stable within the uncertainty from energy calibration (0.25 keV). The rise times of detector pulses from 109Cd and 113Sn conversion electron sources were used to extract the impurity density profile and establish a precise model for the detector timing response. The observed impurity density profile varied from (2±2)×109/cm3 at the center to (26±2)×109/cm3 at the edge. This impurity density profile was then used to characterize systematic effects in proton time-of-flight measurements due to detector pulse-shape effects; the resultant proton timing systematic uncertainties were below 0.3 ns, which is sufficient for the Nab experiment.

Taylor, RJ [North Carolina State University]↗

NASA NTRS1986

The clumpy circumstellar medium around young supernova remnants

Each of the youngest supernova remnants known in the Milky Way, Cas A, Kepler's SNR, and Tycho's SNR, shows a different morphological structure caused by different conditions in the progenitor stars and their surroundings. In all three cases, however, the observed shells have a thickness of about 1/4 the radius, a sharp outer edge, and significant brightness irregularities. These features require that the circumstellar medium be highly clumped. To investigate the phenomenon, models of the expansion have been constructed using a one-dimensional spherical hydrodynamic code. As a supernova shock moves down the external density gradient of the star, material behind the shock begins to go into free expansion. Then as surrounding material is encountered a reverse shock moving back into the ejectum will be formed. Until the expansion has swept up about eight times the ejected mass when the situation can be considered as a point explosion in its surroundings, the dynamics are controlled by conditions between the shocks. The region is also where the synchrotron radio emission from relativistic electrons trapped in magnetic fields arises. Initial particles and fields are accelerated and amplified by eddy motion at the interface between the ejected and swept-up material and at the boundaries of clumps. Polarimetry shows that these SNR have a net radial orientation of their magnetic fields apparently from stretching by Rayleigh-Taylor instabilities at the contact surfaces. Without clumps the observed shell is much too narrow and steep on the inside.

Dickel, J. R.↗

NASA NTRS2013

Modeling Relativistic Electron Precipitation Bremsstrahlung X-Ray Intensities at 10-100 km Manned Vehicle Altitudes

Relativisitic electron precipitation (REP) events occur when beams or bunches of relativistic electrons of magnetospheric origin enter the Earth's atmosphere, typically at auroral latitudes. REP events are associated with a variety of space weather effects, including production of transitional and bremsstrahlung radiation, catalytic depletion of stratospheric ozone, and scintillation of transionospheric radio waves. This study examines the intensities of x‐rays produced at airliner, manned balloon, and space reuseable launch vehicles (sRLVs). The monoenergetic beam is modeled in cylindrical symetry using the paraxial ray equation. Bremsstrahlung photon production is calculated using the traditional Sauter‐Elwert cross‐section, providing x‐ray emission spectra differential in energy and angle. Attenuation is computed for a plane‐stratified standard atmosphere, and the loss processes include photoionization, Rayleigh and Compton scattering, electron‐positron pair production, and photonuclear interaction. Peak altitudes of electron energy deposition and bremsstrahlung x‐ray production were calculated for beams of energies from 1 MeV through 100 MeV. The altitude peak of bremsstrahlung deposition was consistently and significantly lower that that of the electron deposition due to the longer mean free paths of x‐rays compared to electrons within the atmosphere. For example, for a nadir‐directed monoenergetic 5 MeV beam, the peak deposition altitude was calculated to be 42 km, but the resulting bremsstrahlung deposition peaked at 25 km. This has implications for crew and passenger safety, especially with the growth of the space tourism industry. A survey of results covering the 1‐100 MeV spectrum for the three altitude ranges of interest will be presented.

Krause, L. Habsh↗

DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗

DOE OSTI2025

Cavity electrodynamics of van der Waals heterostructures

Van der Waals heterostructures host many-body quantum phenomena that are tunable in situ using electrostatic gates. Their constituent two-dimensional materials and gates can naturally form plasmonic self-cavities, confining light in standing waves of current density due to finite-size effects. The plasmonic resonances of typical graphite gates fall in the gigahertz to terahertz range, corresponding to the same microelectronvolt to millielectronvolt energy scale as the phenomena in van der Waals heterostructures that they electrically control. This raises the possibility that the built-in cavity modes of graphite gates are relevant for shaping the low-energy physics of these heterostructures. However, probing these cavity-coupled electrodynamics is challenging as devices are notably smaller than the diffraction limit at the relevant wavelengths. Here we report on the intrinsic cavity conductivity of gate-tunable graphene heterostructures. As the carrier density is tuned, we observe coupling and spectral weight transfer between graphene and graphite plasmonic cavity modes in the ultrastrong coupling regime. We present an analytical model to describe the results and provide general principles for cavity design. Our findings show that intrinsic cavity effects are important for understanding the low-energy electrodynamics of van der Waals heterostructures and open a pathway for useful functionality through cavity control.

Electronic properties and materials↗

DOE OSTI2025

PUFFIn Software Modeling for Quality Management

PUFFIn (PENELOPE User Friendly Fast Interface) was designed as a fast and simple Monte Carlo simulation tool for the transport of photons and electrons, with a primary purpose as a learning and education tool for a broad range of static configurations in the radiation processing industry. Development of the PUFFIn software is funded by the Office of Radiological Security (ORS) within the United States National Nuclear Security Administration (NNSA). PUFFIn helps fill the education and knowledge gaps in the industry, as identified in reports by Fermilab (2017) and the IAEA (2020). PUFFIn uses the PENELOPE (NEA-2023) physics engine to perform simulations on static configurations. PUFFIn has support for multiple geometry types from simple, single material simulations to full 3D configurations created from CAD input files or images from X-Ray Tomography scans. PUFFin was designed to be easy for the novice user, it will generate the input and geometry files required by PENLOPE and will display the output plots within the PUFFIn interface. PUFFin is distributed for free but requires a free workshop so users can be adequately trained in its use. Workshops have been presented in the past at Texas A&M university, the Aerial-CRT facility in Strasbourg France and Jakarta Indonesia. PUFFIn simulations have been validated by 10 MeV ebeam experiments done at Aerial-CRT in France (Radiation Physics and Chemistry 222 (2024) 111774). Further user experimental comparisons were made at the medical product hands on workshop at Texas A&M in October 2024.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Gate-free state preparation for fast variational quantum eigensolver simulations

Abstract The variational quantum eigensolver is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. The algorithm involves implementing a sequence of parameterized gates on quantum hardware to generate a target quantum state, and then measuring the molecular energy. Due to finite coherence times and gate errors, the number of gates that can be implemented remains limited. In this work, we propose an alternative algorithm where device-level pulse shapes are variationally optimized for the state preparation rather than using an abstract-level quantum circuit. In doing so, the coherence time required for the state preparation is drastically reduced. We numerically demonstrate this by directly optimizing pulse shapes which accurately model the dissociation of H 2 and HeH + , and we compute the ground state energy for LiH with four transmons where we see reductions in state preparation times of roughly three orders of magnitude compared to gate-based strategies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Characterization of the Formability of High-Purity Polycrystalline Niobium Sheets for Superconducting Radiofrequency Applications

The forming limit diagram (FLD) of high-purity niobium sheets used for the manufacturing of superconducting radiofrequency (SRF) cavities is presented. The Marciniak (in-plane) test was used with niobium blanks with a thickness of 1 mm and blank carriers of annealed oxygen-free electronic (OFE) copper. A high formability was measured, with an approximate true major strain at necking for plane strain of 0.44. The high formability of high-purity niobium is likely caused by its high strain rate sensitivity of 0.112. Plastic strain anisotropies (r-values) of 1.66, 1.00, and 2.30 were measured in the 0 deg, 45 deg, and 90 deg directions. However, stress–strain curves at a nominal strain rate of ~10 –3 s –1 showed similar mechanical properties in the three directions. Theoretical calculations of the forming limit curves (FLCs) were conducted using an analytical two-zone model. The obtained results indicate that the anisotropy and strain rate sensitivity of niobium affect its formability. The model was used to investigate the influence of strain rate on strains at necking. The obtained results suggest that the use of high-speed sheet forming should further increase the formability of niobium.

mechanical behavior↗

NASA NTRS1978

Anode power in quasisteady magnetoplasmadynamic accelerators

Anode heat flux in a quasi-steady MPD accelerator has been measured directly and locally by thermocouples attached to the inside surface of a shell anode. These measurements show that over a range of arc current from 5.5 to 44 kA, and argon mass flow from 1 to 48 g/s, the fraction of the total arc power deposited in the anode decreases from 50% at 200 kW to 10% at 20 MW. A theoretical model of the anode heat transfer asserts that energy exchange between electrons and heavy particles in the plasma near the anode occurs over distances greater than the anode sheath thickness, and hence the usual anode fall voltage, electron temperature, and work function contributions to the anode heat flux are supplemented by a contribution from the interelectrode potential. Calculations of anode heat flux using the measured current density, plasma potential, and electron temperature in the plasma adjacent to the anode agree with the direct measurements and indicate that the decrease in anode power fraction at higher arc powers can be attributed to the smaller mean free paths in the interelectrode plasma.

Saber, A. J.↗

NASA NTRS1982

Radiation-induced defects in SiO2 as determined with XPS

An analytical method based on oxide/substrate intensity ratios is used to deduce the product of the atomic number density and electron mean free path as a function of depth, for the cases of device-quality gate oxides grown on Si substrates and irradiated with zero to 20 eV electrons during in situ X-ray photoelectron spectroscopy. These structures had been thinned stepwise to 25-60 A by means of a wet chemical depth-profiling procedure. Si(3+) species are formed in the Si/SiO2 interface region, and their observation during their relaxation and annihilation is correlated with strained Si-O-Si bonds. The observation of bond of cleavage and bond strain gradients in these samples is used to extend silica devitrification models for the explanation of fixed oxide charge generation and interface states.

Grunthaner, F. J.↗

NASA NTRS2012

Hybrid Simulation of the Shock Wave Trailing the Moon

A standing shock wave behind the Moon was predicted by Michel (1967) but never observed nor simulated. We use 1D hybrid code in order to simulate the collapse of the plasma-free cavity behind the Moon and for the first time to model the formation of this shock. Starting immediately downstream of the obstacle we consider the evolution of plasma expansion into the cavity in the frame of reference moving along with the solar wind. Well-known effects as electric charging of the cavity affecting the plasma flow and counterstreaming ion beams in the wake are reproduced. Near the apex of the inner Mach cone where the plasma flows from the opposite sides of the obstacle meet, a shock wave arises. We expect the shock to be produced at periods of high electron temperature solar wind streams (T(sub i) much less than T(sub e) approximately 100 eV). The shock is produced by the interaction of oppositely directed proton beams in the plane containing solar wind velocity and interplanetary magnetic field vectors. In the direction across the magnetic field and the solar wind velocity, the shock results from the interaction of the plasma flow with the region of the enhanced magnetic field inside the cavity that plays the role of the magnetic barrier. The appearance of the standing shock wave is expected at the distance of approximately 7R(sub M) downstream of the Moon.

Moon↗

DOE OSTI2024

Critical slowing of the spin and charge density wave order in thin film Cr following photoexcitation

We report on the evolution of the charge density wave (CDW) and spin density wave (SDW) orders of a chromium film following photoexcitation with an ultrafast optical laser pulse. The CDW is measured by ultrafast time-resolved x-ray diffraction of the CDW satellite that tracks the suppression and recovery of the CDW following photoexcitation. We find that as the temperature of the film approaches a discontinuous phase transition in the CDW and SDW orders, the time scales of recovery increase exponentially from the expected thermal time scales. We extend a Landau model for SDW systems to account for this critical slowing with the appropriate boundary conditions imposed by the geometry of the thin film system. This model allows us to assess the energy barrier between the available CDW/SDW states with different spatial periodicities.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Multi-messenger dynamic imaging of laser-driven shocks in water using a plasma wakefield accelerator

Understanding dense matter hydrodynamics is critical for predicting plasma behavior in environments relevant to laser-driven inertial confinement fusion. Traditional diagnostic sources face limitations in brightness, spatiotemporal resolution, and in their ability to detect relevant electromagnetic fields. In this work, we present a dual-probe, multi-messenger laser wakefield accelerator platform combining ultrafast X-rays and relativistic electron beams at 1 Hz, to interrogate a free-flowing water target in vacuum, heated by an intense 200 ps laser pulse. This scheme enables high-repetition-rate tracking the evolution of the interaction using both particle types. Betatron X-rays reveal a cylindrically symmetric shock compression morphology assisted by low-density vapor, resembling foam-layer-assisted fusion targets. The synchronized electron beam detects time-evolving electromagnetic fields, uncovering charge separation and ion species differentiation during plasma expansion – phenomena not captured by photons or hydrodynamic simulations. We show that combining both probes provides complementary insights spanning kinetic to hydrodynamic regimes, highlighting the need for hybrid physics models to accurately predict fusion-relevant plasma behavior.

imaging techniques↗

DOE OSTI2024

Question-answering system extracts information on injection drug use from clinical notes

Background. Injection drug use (IDU) can increase mortality and morbidity. Therefore, identifying IDU early and initiating harm reduction interventions can benefit individuals at risk. However, extracting IDU behaviors from patients’ electronic health records (EHR) is difficult because there is no other structured data available, such as International Classification of Disease (ICD) codes, and IDU is most often documented in unstructured free-text clinical notes. Although natural language processing can efficiently extract this information from unstructured data, there are no validated tools. Methods. Here, to address this gap in clinical information, we design a question-answering (QA) framework to extract information on IDU from clinical notes for use in clinical operations. Our framework involves two main steps: (1) generating a gold-standard QA dataset and (2) developing and testing the QA model. We use 2323 clinical notes of 1145 patients curated from the US Department of Veterans Affairs (VA) Corporate Data Warehouse to construct the gold-standard dataset for developing and evaluating the QA model. We also demonstrate the QA model’s ability to extract IDU-related information from temporally out-of-distribution data. Results. Here, we show that for a strict match between gold-standard and predicted answers, the QA model achieves a 51.65% F1 score. For a relaxed match between the gold-standard and predicted answers, the QA model obtains a 78.03% F1 score, along with 85.38% Precision and 79.02% Recall scores. Moreover, the QA model demonstrates consistent performance when subjected to temporally out-of-distribution data. Conclusions. Our study introduces a QA framework designed to extract IDU information from clinical notes, aiming to enhance the accurate and efficient detection of people who inject drugs, extract relevant information, and ultimately facilitate informed patient care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Towards engineering the growth morphology of anisotropic bicrystals

Eutectic alloys, such as Pb-free Bi-Sn-Ag or Sn-Ag-Cu, are essential for their low melting points in solder joints but suffer from brittle intermetallic phases, reducing reliability. Traditional solder design relies on equilibrium phase diagrams, often neglecting the kinetic influence of crystalline anisotropy during solidification. This study hypothesizes that the energetics at the solid-solid-liquid trijunction dictate crystalline facet selection. Using the Al-Al 3 Ni alloy as a model, this project combines atomistic simulations and experimental methods to understand interfacial energies and develop predictive models. This approach aims to mitigate the negative effects of intermetallics, enhancing component reliability in electronic applications.

36 MATERIALS SCIENCE↗

NASA NTRS1982

The phototron: A light to RF energy conversion device

The phototron, a photoelectric device that converts light to radio frequency energy, is described. It is a vacuum tube, free electron, device that is mechanically similar to a reflex klystron with the hot filament cathode replaced by a large area photocathode. The device can operate either with an external voltage source used to accelerate the photoelectrons or with zero bias voltage; in which case the photokinetic energy of the electrons sustains the R.F. oscillations in the tuned R.F. circuit. One basic design of the phototron was tested. Frequencies as high as about 1 GHz and an overall efficiency of about 1% in the biased mode were obtained. In the unbiased mode, the frequencies of operation and efficiences are considerably lower. Success with test model suggests that considerable improvements are possible through design refinements. One such design refinement is the reduction of the length of the electron flight path.

Freeman, J. W.↗