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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Analysis of the EMCCD point-source response using x-rays

Electron Multiplying Charge Coupled Devices, EMCCD are used as x-ray detectors. The NSLS-II Soft Inelastic x-ray Scattering (SIX) beam line has two EMCCDs for x-ray detection in the spectrometer arm. The spectrometer with high resolving power disperses x-rays vertically. The x-ray vertical position on the sensor plane is related to its energy. This allows for very accurate x-ray energy measurements through x-ray coordinates. X-rays interact with silicon and create a number of electron-hole pairs proportional to the x-ray energy. Electrons drift and diffuse toward pixel gates and are collected there. The diffused electrons form a charge cloud distributed over several neighboring pixels. This charge sharing enables coordinate measurements with accuracy better than the pixel pitch. The charge distribution shape has to be taken into account to achieve ultimate accuracy in coordinate measurements. In this paper, we present a method of the charge distribution shape analysis and demonstrate its applications. The drift and diffusion of electrons ftom the point of generation to pixel gates results in the bell-shaped electron cloud usually approximated by Gaussian shape. The number of electrons collected under a pixel is proportional to the shape function integral. These electron packets get transferred to the sense node of the output amplifier. The transfer process could introduce distortions to the original charge distribution. For example, during transfers, electrons in the packet could be exposed to traps if they are present in the sensor. The trapping and later the release processes distort the apparent shape of the charge distribution. Therefore, deviations of the charge distribution shape ftom the originally symmetrical form can indicate the presence of trap centers in the sensor and can be used for sensor diagnostics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Dynamics of water bound to crystalline cellulose

Interactions of water with cellulose are of both fundamental and technological importance. Here, we characterize the properties of water associated with cellulose using deuterium labeling, neutron scattering and molecular dynamics simulation. Quasi-elastic neutron scattering provided quantitative details about the dynamical relaxation processes that occur and was supported by structural characterization using small-angle neutron scattering and X-ray diffraction. We can unambiguously detect two populations of water associated with cellulose. The first is “non-freezing bound” water that gradually becomes mobile with increasing temperature and can be related to surface water. The second population is consistent with confined water that abruptly becomes mobile at ~260 K, and can be attributed to water that accumulates in the narrow spaces between the microfibrils. Quantitative analysis of the QENS data showed that, at 250 K, the water diffusion coefficient was 0.85 ± 0.04 × 10-10 m2sec-1 and increased to 1.77 ± 0.09 × 10-10 m2sec-1 at 265 K. MD simulations are in excellent agreement with the experiments and support the interpretation that water associated with cellulose exists in two dynamical populations. Our results provide clarity to previous work investigating the states of bound water and provide a new approach for probing water interactions with lignocellulose materials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

BEBOP II: sensitivity to sub-Saturn circumbinary planets using radial-velocities

ABSTRACT BEBOP is a radial-velocity survey that monitors a sample of single-lined eclipsing binaries, in search of circumbinary planets by using high-resolution spectrographs. Here, we describe and test the methods we use to identify planetary signals within the BEBOP data and establish how we quantify our sensitivity to circumbinary planets by producing detection limits. This process is made easier and more robust by using a diffusive nested sampler. In the process of testing our methods, we notice that contrary to popular wisdom, assuming circular orbits in calculating detection limits for a radial-velocity survey provides overoptimistic detection limits by up to $40{{\ \rm per\ cent}}$ in semi-amplitude with implications for all radial-velocity surveys. We perform example analyses using three BEBOP targets from our Southern HARPS survey. We demonstrate for the first time a repeated ability to reach a residual root mean squared scatter of $3\, \rm m\, s^{-1}$ (after removing the binary signal), and find that we are sensitive to circumbinary planets with masses down to that of Neptune and Saturn, for orbital periods up to $1000\, \rm d$.

Standing, Matthew R. (ORCID:0000000276088905)↗
DOE OSTI2020

Generalized magnetoelectronic circuit theory and spin relaxation at interfaces in magnetic multilayers

Spin transport at metallic interfaces is an essential ingredient of various spintronic device concepts, such as giant magnetoresistance, spin-transfer torque, and spin pumping. Spin-orbit coupling plays an important role in many such devices. In particular, spin current is partially absorbed at the interface due to spin-orbit coupling. Here, we develop a general magnetoelectronic circuit theory and generalize the concept of spin-mixing conductance, accounting for various mechanisms responsible for spin-flip scattering. For the special case when exchange interactions dominate, we give a simple expression for the spin-mixing conductance in terms of the contributions responsible for spin relaxation (i.e., spin memory loss), spin torque, and spin precession. The spin memory loss parameter d is related to spin-flip transmission and reflection probabilities. There is no straightforward relation between spin torque and spin memory loss. We calculate the spin-flip scattering rates for N|N, F|N, and F|F interfaces using the Landauer-Büttiker method within the linear muffin-tin orbital method and determine the values of d using circuit theory.

36 MATERIALS SCIENCE↗
DOE OSTI2012

On the late-time growth of the two-dimensional Richtmyer–Meshkov instability in shock tube experiments [On the late-time growth of the 2D Richtmyer–Meshkov instability in shock tube experiments]

In the present study, shock tube experiments are used to study the very late-time development of the Richtmyer–Meshkov instability from a diffuse, nearly sinusoidal, initial perturbation into a fully turbulent flow. The interface is generated by two opposing gas flows and a perturbation is formed on the interface by transversely oscillating the shock tube to create a standing wave. The puncturing of a diaphragm generates a Mach $1. 2$ shock wave that then impacts a density gradient composed of air and SF 6 , causing the Richtmyer–Meshkov instability to develop in the 2.0 m long test section. The instability is visualized with planar Mie scattering in which smoke particles in the air are illuminated by a Nd:YLF laser sheet, and images are recorded using four high-speed video cameras operating at 6 kHz that allow the recording of the time history of the instability. In addition, particle image velocimetry (PIV) is implemented using a double-pulsed Nd:YAG laser with images recorded using a single CCD camera. Initial modal content, amplitude, and growth rates are reported from the Mie scattering experiments while vorticity and circulation measurements are made using PIV. Amplitude measurements show good early-time agreement but relatively poor late-time agreement with existing nonlinear models. The model of Goncharov agrees with growth rate measurements at intermediate times but fails at late experimental times. Measured background acceleration present in the experiment suggests that the late-time growth rate may be influenced by Rayleigh–Taylor instability induced by the interfacial acceleration. Numerical simulations conducted using the LLNL codes Ares and Miranda show that this acceleration may be caused by the growth of boundary layers, and must be accounted for to produce good agreement with models and simulations. Adding acceleration to the Richtmyer–Meshkov buoyancy–drag model produces improved agreement. It is found that the growth rate and amplitude trends are also modelled well by the Likhachev–Jacobs vortex model. Here, circulation measurements also show good agreement with the circulation value extracted by fitting the vortex model to the experimental data.

42 ENGINEERING↗
DOE OSTI2018

Spin diffusion length and spin Hall angle in Pd 1– x Pt x /YIG heterostructures: Examination of spin relaxation mechanism

The thickness, temperature, and composition studies of spin diffusion length (SDL) and spin Hall angle (SHA) are performed by measuring the spin Hall magnetoresistance in Pd 1–x Pt x /Y 3 Fe 5 O 12 (=YIG) heterostructures. The SDL is found to be invariant to changes in the electron momentum relaxation time by varying the temperature, the normal metal (NM) thickness, or the alloy composition, while the SHA exhibits a nonmonotonic dependence on temperature. These findings suggest the appearance of D'yakonov-Perel' spin relaxation mechanism and phonon skew scattering in our heterostructures that is associated with strong interfacial Rashba spin-orbit coupling (IRSOC). At last, we employ the ab initio calculations to quantify the IRSOC at the inversion-symmetry-broken NM/YIG interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Photoluminescence and gain/absorption spectra of a driven-dissipative electron-hole-photon condensate

Here, we investigate theoretically nonequilibrium effects on photoluminescence and gain/absorption spectra of a driven-dissipative exciton-polariton condensate, by employing the combined Hartree-Fock-Bogoliubov theory with the generalized random phase approximation extended to the Keldysh formalism. Our calculated photoluminescence spectra is in semiquantitative agreement with experiments, where features such as a blue shift of the emission from the condensate, the appearance of the dispersionless feature of a diffusive Goldstone mode, and the suppression of the dispersive profile of the mode are obtained. We show that the nonequilibrium nature of the exciton-polariton condensate strongly suppresses the visibility of the Bogoliubov dispersion in the negative energy branch (ghost branch) in photoluminescence spectra. We also show that the trace of this branch can be captured as a hole burning effect in gain/absorption spectra. Our results indicate that the nonequilibrium nature of the exciton-polariton condensate strongly reduces quantum depletion, while a scattering channel to the ghost branch is still present.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

WE-AB-202-12: Voxel-Wise Analysis of Apparent Diffusion Coefficient and Perfusion Maps in Multi-Parametric MRI of Prostate Cancer

Purpose: Multi-parametric MRI (mp-MRI) is being introduced in radiotherapy (RT) of prostate cancer, including for tumour delineation in focal boosting strategies. We recently developed an image-based tumour control probability model, based on cell density distributions derived from apparent diffusion coefficient (ADC) maps. Beyond tumour volume and cell densities, tumour hypoxia is also an important determinant of RT response. Since tissue perfusion from mp-MRI has been related to hypoxia we have explored the patterns of ADC and perfusion maps, and the relations between them, inside and outside prostate index lesions. Methods: ADC and perfusion maps from 20 prostate cancer patients were used, with the prostate and index lesion delineated by a dedicated uro-radiologist. To reduce noise, the maps were averaged over a 3×3×3 voxel cube. Associations between different ADC and perfusion histogram parameters within the prostate, inside and outside the index lesion, were evaluated with the Pearson’s correlation coefficient. In the voxel-wise analysis, scatter plots of ADC vs perfusion were analysed for voxels in the prostate, inside and outside of the index lesion, again with the associations quantified with the Pearson’s correlation coefficient. Results: Overall ADC was lower inside the index lesion than in the normal prostate as opposed to ktrans that was higher inside the index lesion than outside. In the histogram analysis, the minimum ktrans was significantly correlated with the maximum ADC (Pearson=0.47; p=0.03). At the voxel level, 15 of the 20 cases had a statistically significant inverse correlation between ADC and perfusion inside the index lesion; ten of the cases had a Pearson < −0.4. Conclusion: The minimum value of ktrans across the tumour was correlated to the maximum ADC. However, on the voxel level, the ‘local’ ktrans in the index lesion is inversely (i.e. negatively) correlated to the ‘local’ ADC in most patients. Research agreement with Varian Medical Systems, not related to the work presented in this abstract.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

An Investigation of Thermal Properties of 2D Materials [Dissertation]

Studying the thermal conductivity of 2D materials is important due to the applications of 2D materials in fields such as thermal management, thermoelectricity, renewable energy, and sensors. As such, measurements of the thermal conductivity of these 2D materials become important to measure. Thermal conductivity is often difficult to measure for 2D materials due to their atomically thin nature and many experimental methods for doing so requiring contact with the sample, which can alter the thermal properties. A non-contact method for calculating the thermal conductivity of 2D materials supported on substrates in order to model the thermal conductivity of 2D materials for devices, is proposed and experimentally performed in this dissertation. The optothermal Raman technique is a useful non-contact diagnostic technique useful in determining the thermal conductivity of 2D materials. The optothermal Raman typically does not account for heat losses due to convection or radiation or substrate resistance, which are shown to be important factors to consider when developing an optothermal Raman model. Additionally, the calculation of the interfacial thermal conductance between the bottom surface of the sample and the top surface of the substrate, plays an important role in determining the final value of the thermal conductivity of a supported sample, and will yield differing results based on whether or not the conductance is calculated using an approach such as the Diffuse Mismatch Model (DMM) or calculated directly by varying the laser heating profile (usually done by changing the laser objective). This is shown to be the case for both graphene on Ni, graphene on Cu, and SnSe 2 on Cu. In addition to experimentally calculating the thermal conductivity of a 2D material with the optothermal Raman technique, the thermal conductivity of 2D materials can also be calculated using computational methods. The three-phonon method is a method which can be used to simulate phonon scattering processes and determine the thermal conductivity of semiconductors, wherein phonon scattering is the dominant mechanism which determines the thermal conductivity. The three-phonon method uses relaxation times for phonon scattering with other phonons, electrons, and other material system elements, such as isotopes or material defects, in order to create a single-mode relaxation time approximation (SMRTA), which is used to calculate the final value of the thermal conductivity. An important consideration when determining the thermal conductivity of a 2D material using this method is the device geometry, which is reflected in this work as the phonon-boundary scattering relaxation time. This inclusion is important along with the inclusion of phonon-electron scattering in accurately determining the thermal conductivity of a 2D material. In both the optothermal Raman experiments and the three-phonon method computations, strain is shown to have a demonstrable effect on the thermal conductivity of 2D materials. When a 1.1% strain was applied to the mechanical properties of SnSe, the three-phonon processes yielded a lower thermal conductivity than the no-strain case. For the optothermal Raman experiments, the strain induced in the Cu substrate and transferred to a single-layer graphene (SLG) sample yields a trend where the thermal conductivity of the SLG decreases with respect to strain applied. In the case where the interfacial thermal conductance was calculated directly, the conductance increased with respect to strain applied. This presents strain as a reliable and viable method for tuning the thermal properties of 2D materials for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A combined APT and SANS investigation of α' phase precipitation in neutron-irradiated model FeCrAl alloys

Here, FeCrAl alloys are currently under consideration for accident-tolerant fuel cladding applications in light water reactors owing to their superior high-temperature oxidation and corrosion resistance compared to the Zr-based alloys currently employed. However, their performance could be limited by precipitation of a Cr-rich α' phase that tends to embrittle high-Cr ferritic Fe-based alloys. In this study, four FeCrAl model alloys with 10–18 at.% Cr and 5.8–9.3 at.% Al were neutron-irradiated to nominal damage doses up to 7.0 displacements per atom at a target temperature of 320 °C. Small angle neutron scattering techniques were coupled with atom probe tomography to assess the composition and morphology of the resulting α' precipitates. It was demonstrated that Al additions partially destabilize the α' phase, generally resulting in precipitates with lower Cr contents when compared with binary Fe-Cr systems. The precipitate morphology evolution with dose exhibited a transient coarsening regime akin to previously observed behavior in aged Fe-Cr alloys. Similar behavior to predictions of the LSW/UOKV models suggests that α' precipitation in irradiated FeCrAl is a diffusion-limited process with coarsening mechanisms similar to those in thermally aged high-Cr ferritic alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Morphology and Transport of Multivalent Cation-Exchanged Ionomer Membranes Using Perfluorosulfonic Acid–Ce Z+ as a Model System

Perfluorosulfonic acids (PFSAs) are commonly used as solid polymer electrolyte membranes (PEMs) in electrochemical energy devices, where they are vulnerable to attack by radical species during operation. A popular strategy to combat this problem is to introduce radical scavengers like cerium (Ce) ions that neutralize these species before they attack the PFSA. Such cation doping creates a multi-ion system, in which understanding the mechanisms of cation solvation and transport becomes important for the effective design and utilization of PFSA–cation systems. Ce ions also provide a representative model system for multication-exchanged ionomers in electrochemical systems. In this study, hydration and conductivity measurements, along with X-ray fluorescence and scattering, are employed to elucidate how Ce ion exchange alters PFSA’s ionic solvation, as well as nano- and mesoscale morphologies, which ultimately control its ion transport properties. A molecular transport model is used to deconvolute the impact of Ce ions on the local solvation structure of water in the membrane from mesoscale changes of the transport pathways. The combined experimental and theoretical analysis reveals a nonlinear decrease in conductivity driven by cation solvation at the molecular level and morphological changes at longer length scales. Migration–diffusion coupling, its nonlinear dependence on ion exchange and hydration, and its overall implications for ionomer performance are also discussed. Finally, these findings have the potential to be translated into other mixed cation–ionomer systems for a wide range of energy and environmental devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

MEASUREMENTS OF THE MEAN DIFFUSE GALACTIC LIGHT SPECTRUM IN THE 0.95–1.65 μm BAND FROM CIBER

We report measurements of the diffuse galactic light (DGL) spectrum in the near-infrared, spanning the wavelength range 0.95–1.65 μm by the Cosmic Infrared Background ExpeRiment. Using the low-resolution spectrometer calibrated for absolute spectro-photometry, we acquired long-slit spectral images of the total diffuse sky brightness toward six high-latitude fields spread over four sounding rocket flights. To separate the DGL spectrum from the total sky brightness, we correlated the spectral images with a 100 μm intensity map, which traces the dust column density in optically thin regions. The measured DGL spectrum shows no resolved features and is consistent with other DGL measurements in the optical and at near-infrared wavelengths longer than 1.8 μm. Our result implies that the continuum is consistently reproduced by models of scattered starlight in the Rayleigh scattering regime with a few large grains.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400 GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions

Concentrated hydrogen-bonded electrolytes (CoHBEs) are structured, electrochemically stable, less-volatile alternatives to aqueous and dilute nonaqueous electrolytes, however, with high viscosities that limit molecular diffusion. This work provides an understanding of the proton conduction mechanism in CoHBEs based on mixtures of acids and azoles and establishes a link between the structurally dictated transport properties and the proton-coupled electron transfer (PCET) reaction rates that can be leveraged for enhancing electrochemical reactions. Diffusion and relaxation NMR studies suggest a breaking of the viscosity–conductivity tradeoff, where at high azole concentrations (>45 mol%), Grotthuss transport is more likely with lowered proton transfer energy barriers between the azole and the acid according to the machine learning (ML) accelerated ab initio path integral MD (AI-PIMD) simulations. Proton conduction pathways are found to be switchable between the hydrogen bonding networks of the acid and the azole, with imidazole chain forming structures better facilitating Grotthuss hopping. Supported by small-angle neutron scattering studies, the chains are found to have six member molecules on average with maximum of 3 to 4 imidazole/imidazoliums at 50 to 60 mol%. Despite their high viscosities, the measured PCET rates for quinones and phenazines measured in the protic CoHBEs present relatively high electron transfer rate constants (k 0 ~ 10 −4 cm/s), validated by rotating disc electrode and scanning electrochemical microscopy measurements. The results demonstrate that strategic tuning of hydrogen-bond donor–acceptor interactions enables the decoupling of proton transport and viscosity, thereby impacting PCET reactions.

electrokinetics↗
DOE OSTI2016

The massive survey. IV. The X-ray halos of the most massive early-type galaxies in the nearby universe

Studies of the physical properties of local elliptical galaxies are shedding new light on galaxy formation. Here we present the hot-gas properties of 33 early-type systems within the MASSIVE galaxy survey that have archival Chandra X-ray observations, and we use these data to derive X-ray luminosities (L{sub X,gas}) and plasma temperatures (T{sub gas}) for the diffuse gas components. We combine this with the ATLAS{sup 3D} survey to investigate the X-ray–optical properties of a statistically significant sample of early-type galaxies across a wide range of environments. When X-ray measurements are performed consistently in apertures set by the galaxy stellar content, we deduce that all early types (independent of galaxy mass, environment, and rotational support) follow a universal scaling law such that L{sub X,gas}∝T{sub gas}{sup ∼4.5}. We further demonstrate that the scatter in L{sub X,gas} around both K-band luminosity (L {sub K}) and the galaxy stellar velocity dispersion (σ{sub e}) is primarily driven by T{sub gas}, with no clear trends with halo mass, radio power, or angular momentum of the stars. It is not trivial to tie the gas origin directly to either stellar mass or galaxy potential. Indeed, our data require a steeper relation between L{sub X,gas},L{sub K}, and σ{sub e} than predicted by standard mass-loss models. Finally, we find that T{sub gas} is set by the galaxy potential inside the optical effective radius. We conclude that within the innermost 10–30 kpc region, early types maintain pressure-supported hot gas, with a minimum T{sub gas} set by the virial temperature, but the majority show evidence for additional heating.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Acid-base bifunctional porous liquids

Basic solutions are essential for gas-involved catalytic transformations, yet their ultralow free volume limits gas solubility and diffusivity. Engineering permanent porosity in such reactive liquids has remained a longstanding challenge. Here, we introduce a surface-sacrifice strategy that incorporates Brønsted-acidic zeolite nanocrystals into strong organic bases to create permanently porous reactive liquids. Stereochemically controlled acid–base neutralization at the external zeolite surface forms a thin ionic solvation shell that stabilizes the dispersion while fully preserving the internal microporosity and crystallinity of the zeolite framework. The resulting basic media exhibit persistent microporosity, confirmed by inert-gas sorption, 129Xe nuclear magnetic resonance, neutron scattering, and theoretical simulations. These porous liquids show significantly enhanced catalytic performance in CO2 conversion and hydrogenation reactions. The coexisting acidic and basic sites further enable antagonistic cascade catalysis within a single liquid phase. This surface-sacrifice approach provides a general route to introduce permanent porosity into reactive media, enabling boosted gas transformations.

Qiu, Liqi [University of Tennessee, Knoxville (UTK↗
DOE OSTI2017

X-ray reflectivity measurement of interdiffusion in metallic multilayers during rapid heating

A technique for measuring interdiffusion in multilayer materials during rapid heating using X-ray reflectivity is described. In this technique the sample is bent to achieve a range of incident angles simultaneously, and the scattered intensity is recorded on a fast high-dynamic-range mixed-mode pixel array detector. Heating of the multilayer is achieved by electrical resistive heating of the silicon substrate, monitored by an infrared pyrometer. As an example, reflectivity data from Al/Ni heated at rates up to 200 K s -1 are presented. At short times the interdiffusion coefficient can be determined from the rate of decay of the reflectivity peaks, and it is shown that the activation energy for interdiffusion is consistent with a grain boundary diffusion mechanism. At longer times the simple analysis no longer applies because the evolution of the reflectivity pattern is complicated by other processes, such as nucleation and growth of intermetallic phases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗