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DOE OSTI2024

Spin Coupling Effect on Geometry-Dependent X-Ray Absorption of Diradicals

Here, we theoretically investigate the influence of diradical electron spin coupling on the time-resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict geometry-dependent carbon K-edge signals involving transitions from core orbitals to both singly and unoccupied molecular orbitals. The most obvious features of the ring opening come from the carbon atom directly involved in the bond breaking through its transition to both the newly formed singly occupied and the available lowest unoccupied molecular orbitals (SOMO and LUMO, respectively). In addition to this primary feature, the singlet spin coupling of four unpaired electrons that arises in the core-to-LUMO states creates additional geometry dependence in some spectral features with both oscillator strengths and relative excitation energies varying observably as a function of the ring opening. We attribute this behavior to a spin-occupancy-induced selection rule, which occurs when singlet spin coupling is enforced in the diradical state. Notably, one of these geometry-sensitive core-to-LUMO transitions excites core electrons from a backbone carbon not involved in the bond breaking, providing a novel nonlocal X-ray probe of chemical dynamics arising from electron spin coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Accretion disk modeling of AGN continuum using non-LTE stellar atmospheres

Active galactic nuclei (AGN) accretion disk spectra were calculated using non-LTE stellar atmosphere models for Kerr and Schwarzschild geometries. It is found that the Lyman limit absorption edge, probably the most conclusive observational evidence for the accretion disk, would be drastically distorted and displaced by the relativistic effects from the large gravitational field of the central black hole and strong Doppler motion of emitting material on the disk surface. These effects are especially pronounced in the Kerr geometry. The strength of the Lyman limit absorption is very sensitive to the surface gravity in the stellar atmosphere models used. For models at the same temperature but different surface gravities, the strength of the Lyman edge exhibits an almost exponential decrease as the surface gravity approach the Eddington limit, which should approximate the thin disk atmosphere. The relativistic effects as well as the vanishing of the Lyman edge at the Eddington gravity may be the reasons that not many Lyman edges in the rest frames of AGNs and quasars are found.

Sun, Wei-Hsin↗

DOE OSTI2023

Effects of the Grazing Incidence Geometry on X-ray Photon Correlation Spectroscopy Measurements

X-ray photon correlation spectroscopy (XPCS) is a versatile tool to measure dynamics on the nanometer to micrometer scale in bulk samples. XPCS has also been applied in grazing incidence (GI) geometry to examine the dynamics of surface layers. However, considering GI scattering experiments more universally, the GI geometry leads to a superposition of signals due to reflection and refraction effects, also known from the distorted-wave Born approximation (DWBA). In this paper, the impact of these reflection and refraction effects on the correlation analysis is determined experimentally by measuring grazing incidence transmission XPCS (GT-XPCS) and grazing incidence XPCS (GI-XPCS) simultaneously for a thin film sample, showing non-equilibrium dynamics. Here the results of the GI and GT geometry comparisons are combined within the framework of the standardly applied, simplified DWBA. These calculations allow identifying the main contributions of the detected signal from the leading scattering terms along the out-of-plane direction q z , which dominate the measured intensity pattern on the detector. In combination with the calculation of the non-linear effect of refraction in GTSAXS and GISAXS, it is possible to identify experimental conditions that can be chosen to run experiments and data analysis as close as possible to transmission XPCS and to explain which limitations for data interpretations are observed. Consequently, the beam exposure can be significantly reduced by using GI geometry only. Calculations of experimental settings prior to experiments are detailed to determine suitable q z regions for a variety of material systems measured in bulk-sensitive GI-XPCS experiments, allowing us to determine the scaling behavior of typical decay times as a function of q that is comparable to the scaling behavior obtained in distortion-free GT-XPCS or transmission XPCS experiments.

36 MATERIALS SCIENCE↗

NASA NTRS2017

Kepler Commissioning Data for Measurement of the Pixel Response Function and Focal Plane Geometry

This document describes the Kepler PRF/FPG data release. This data was taken on April 27-29, 2009, during Kepler's commissioning phase in order to measure the pixel response function (PRF) (Bryson et al., 2010a) and focal plane geometry (FPG) (Tenenbaum and Jenkins, 2010). 33,424 stellar targets were observed for 243 long cadences, each with a duration of 14.7 minutes (half the duration of a normal Kepler long cadence). During these 243 cadences the Kepler photometer was moved, pointing in a dither pattern to facilitate PRF measurement. Motion occurred during the even cadences (second, fourth, etc.), with the telescope in stable fine point at each pointing in the dither pattern during the odd cadences (first, third, etc.). The first and last cadences were at the center of the dither pattern. Motion cadences are included in this release, but they do not contain any data. For details on how this data was used to derive the Kepler PRF and FPG models, see Bryson et al. (2010a) and Tenenbaum and Jenkins (2010). Descriptions of the PRF and FPG models are found in Thompson et al. (2016), x2.3.5.17 and x2.3.5.16 respectively. The data in this release can be used to recompute the Kepler PRF and FPG. Such a reconstruction, however, would not reflect measured seasonal changes in the PRF described in Van Cleve et al. (2016b), x5.2.The dither pattern is shown in Figure 1. The crosses show the commanded pointings and the circles show the measured pointings. Measured pointings are different from the commanded pointings due to the early state of calibration of the fine guidance sensors during commissioning (Van Cleve et al., 2016a). The measured offsets from the center of the pattern are given in RADEC offsets and pixel offsets in Table 1. The order of the offsets was randomized during data collection to avoid time-dependent systematics.

Kepler↗

NASA NTRS2014

Amazon Forests Maintain Consistent Canopy Structure and Greenness During the Dry Season

The seasonality of sunlight and rainfall regulates net primary production in tropical forests. Previous studies have suggested that light is more limiting than water for tropical forest productivity, consistent with greening of Amazon forests during the dry season in satellite data.We evaluated four potential mechanisms for the seasonal green-up phenomenon, including increases in leaf area or leaf reflectance, using a sophisticated radiative transfer model and independent satellite observations from lidar and optical sensors. Here we show that the apparent green up of Amazon forests in optical remote sensing data resulted from seasonal changes in near-infrared reflectance, an artefact of variations in sun-sensor geometry. Correcting this bidirectional reflectance effect eliminated seasonal changes in surface reflectance, consistent with independent lidar observations and model simulations with unchanging canopy properties. The stability of Amazon forest structure and reflectance over seasonal timescales challenges the paradigm of light-limited net primary production in Amazon forests and enhanced forest growth during drought conditions. Correcting optical remote sensing data for artefacts of sun-sensor geometry is essential to isolate the response of global vegetation to seasonal and interannual climate variability.

dry season↗

DOE OSTI2022

Macrovoid resolved simulations of transport through HPRO relevant membrane geometries

Modeling the transport properties such as diffusivity and permeability of high pressure reverse osmosis (HPRO) membranes is critical for the selection and manufacture of membranes suitable for operation under high pressure. These properties can be significantly affected by the changes in heterogeneous pore structures due to compaction. Here, the modeling platform presented in this work resolves the two scale porosity in HPRO relevant membranes. A synthetic membrane geometry is constructed based on available experimental visualizations of pore structures. The simulations directly capture the flow channeling that results from a combination of material properties and geometric features of the macrovoids. A parametric study is presented to account for the transition of flow characteristics from a material governed regime to a macrovoid governed regime. Permeability of the membrane is evaluated using the simulation data and compared with an existing model that scales with the square of tortuosity over a range of material properties. The model is found to perform well under a narrow range of tortuosity while deviating from the calculated permeabilities at extreme conditions. The effective permeability of the membrane is found to vary by at least two orders of magnitude between the two flow regimes. It is also observed that tortuosity is a bounded property with its upper limit determined by the macrovoid geometry. Consequently, the tortuosity based correlations fail near a flow regime that is mainly governed by the macrovoids. The modeled permeability can be more than an order of magnitude smaller than the simulation result. A new model based on flux-weighted porosity of a membrane is introduced and its correlation with tortuosity is studied. The model agrees with the simulated data as, in addition to tortuosity, it also accounts for the flux partition within and outside the flow channels. Such correlations enable extending the existing understanding of flow characteristics to enhance predictability of porous media models.

42 ENGINEERING↗

NASA NTRSDate not supplied

Generation of Land Surface Reflectance with Combined Geo-KOMPSAT-2A AMI and Himawari 8 AHI Observations

The latest generation of geostationary satellites has opened a new era of Earth observations with unprecedented spatiotemporal resolution and spectral range. Together with GOES 16/17 ABI, FY4-A AGRI, and Himawari-8 AHI, a new Korean geostationary satellite (Geo-KOMPSAT-2A AMI) has operationally collected a full-disk image in 16 channels every ten minutes since July 2019, allowing diurnal land surface monitoring over a large proportion of Asia and all of Oceania. Retrieving accurate surface reflectance (SR) over land from GK-2A/AMI is a challenging but high priority objective. One of the challenges is the absence of a spectral band in the 2.2 m SWIR range from AMI, which is required by many atmospheric correction algorithms to retrieve atmospheric aerosol properties. To remedy this issue, we adopt a strategy that combines concurrent GK-2A/AMI and Himawari 8/AHI observations in order to derive AMI SR. We have adapted the NASA Multi-Angle Implementation of Atmospheric Correction (MAIAC) algorithm to process the data stream from Himawari 8/AHI. The advantages of the MAIAC algorithm is its capability to exploit the high temporal frequency and varying illumination geometry of the geostationary data for advanced cloud/snow detection, aerosol retrieval, and characterization of surface bidirectional reflectance properties. Leveraging the similarities of spectral bands and the sun-target-sensor geometry between AMI and AHI, we are able to create denser time series of observations and enhanced BRDF samples over most of the spatial coverage of AMI (and AHI). The combined stereo-type observations not only help derive SR for AMI but also enhance retrievals of the corresponding AHI surface products. We evaluate the resulting AMI SR using ground (AERONET) observations and corresponding MODIS products. Further, we discuss potential challenges in utilizing the geostationary satellite data for land surface monitoring.

geostationary satellite↗

NASA NTRS2022

The Long-stable Hard State of XTE J1752-223 and the Disk Truncation Dilemma

The degree to which the thin accretion disks of black hole X-ray binaries are truncated during hard spectral states remains a contentious open question in black hole astrophysics. During its singular observed outburst in 2009–2010, the black hole X-ray binary XTE J1752−223 spent ∼1 month in a long-stable hard spectral state at a luminosity of ∼0.02–0.1 L Edd . It was observed with 56 RXTE pointings during this period, with simultaneous Swift-XRT daily coverage during the first 10 days of the RXTE observations. While reflection modeling has been extensively explored in the analysis of these data, there is disagreement surrounding the geometry of the accretion disk and corona implied by the reflection features. We reexamine the combined, high signal-to-noise, simultaneous Swift and RXTE observations, and perform extensive reflection modeling with the latest relxill suite of reflection models, including newer high disk density models. We show that reflection modeling requires that the disk be within ∼5 R ISCO during the hard spectral state, while weaker constraints from the thermal disk emission imply higher truncation (Rin = 6–80 R ISCO ). We also explore more complex coronal continuum models, allowing for two Comptonization components instead of one, and show that the reflection features still require only a mildly truncated disk. Finally we present a full comparison of our results to previous constraints found from analyses of the same data set.

Accretion↗

NASA NTRS1992

Experimental investigation of the effects of aft blowing with various nozzle exit geometries on a 3.0 caliber tangent ogive at high angles of attack: Forebody pressure distributions

An experimental study of the effects of aft blowing on the asymmetric vortex flow of a slender, axisymmetric body at high angles of attack was conducted. A 3.0 caliber tangent ogive body fitted with a cylindrical afterbody was tested in a wind tunnel under subsonic, laminar flow test conditions. Asymmetric blowing from both a single nozzle and a double nozzle configuration, positioned near the body apex, was studied. Aft blowing was observed to alter the vortex asymmetry by moving the blowing-side vortex closer to the body surface while moving the non-blowing-side vortex further away from the body. The effect of increasing the blowing coefficient was to move the blowing-side vortex closer to the body surface at a more upstream location. The data also showed that blowing was more effective in altering the initial vortex asymmetry at the higher angles of attack than at the lower. The effects of changing the nozzle exit geometry were studied and it was observed that blowing from a nozzle with a low, broad exit geometry was more effective in reducing the vortex asymmetry than blowing from a high, narrow exit geometry.

Chokani, Ndaona↗

NASA NTRS1990

Airborne/spaceborne radar - Panel report

Mobile radar platforms can provide unique observations of geophysical phenomena for scientific research and for operational applications such as reconnaissance and flight safety. Airborne or spaceborne radar can provide: (1) observations where it is often impractical or too costly to place a ground-based radar, (2) surveillance over a large area or over a long time period when the system of interest is moving, (3) the ability to adjust viewing angles to minimize uncertainties due to viewing geometry, for example, along a dual-Doppler baseline, (4) measurements to complement coincident observations from other remote and in situ sensors, and (5) evaluation of ground surface properties and their impact on the evolution of the boundary-layer and their role in storm systems, hydrology, and earth surface radiation balance. However, advances in signal processing, antenna design, power amplifiers, and other critical system components will be required if radar measurements from airborne and spaceborne platforms are to become a reality.

Jorgensen, David P.↗

NASA NTRS1996

Shape deformation of the organ of Corti associated with length changes of outer hair cell

Cochlear outer hair cells (OHC) are commonly assumed to function as mechanical effectors as well as sensory receptors in the organ of Corti (OC) of the inner ear. OHC in vitro and in organ explants exhibit mechanical responses to electrical, chemical or mechanical stimulation which may represent an aspect of their effector process that is expected in vivo. A detailed description, however, of an OHC effector operation in situ is still missing. Specifically, little is known as to how OHC movements influence the geometry of the OC in situ. Previous work has demonstrated that the motility of isolated OHCs in response to electrical stimulation and to K(+)-gluconate is probably under voltage control and causes depolarisation (shortening) and hyperpolarization (elongation). This work was undertaken to investigate if the movements that were observed in isolated OHC, and which are induced by ionic stimulation, could change the geometry of the OC. A synchronized depolarization of OHC was induced in guinea pig cochleae by exposing the entire OC to artificial endolymph (K+). Subsequent morphometry of mid-modiolar sections from these cochleae revealed that the distance between the basilar membrane (BM) and the reticular lamina (RL) had decreased considerably. Furthermore, in the three upper turns OHC had significantly shortened in all rows. The results suggest that OHC can change their length in the organ of Corti (OC) thus deforming the geometry of the OC. The experiments reveal a tonic force generation within the OC that may change the position of RL and/or BM, contribute to damping, modulate the BM-RL-distance and control the operating points of RL and sensory hair bundles. Thus, the results suggest active self-adjustments of cochlear mechanics by slow OHC length changes. Such mechanical adjustments have recently been postulated to correspond to timing elements of animal communication, speech or music.

Non-NASA Center↗

NASA NTRS1999

MHD Streamer Structure, Slow Solar Wind, and the Streamer Brightness Boundary

Flow tubes adjacent to closed magnetic field lines on the boundaries of streamers can have extremely large geometric spreading factors. Numerical models in this thin layer are subject to grid definition uncertainties. Therefore, we compute flow tube geometry using the analytic model of streamer structure described by Pneuman. This model has been found to be more widely applicable than commonly believed as a consequence of observations made with SOHO/UVCS and YOKHOH/SXT. We use the model to compute the radial dependence of flow tube geometry (the "spreading factors") for several different streamer models. The results are used to analyze the hypothesis that extremely slow flows in these open flow tubes may cause high densities relative to adjacent coronal hole flow. Such high density could mean that the streamer brightness boundary is defined by the open flow tubes adjacent to streamers rather than closed field lines.

Suess, Steven T.↗

NASA NTRS1976

The ion optics of a two grid electron-bombardment thruster

A detailed experimental investigation has been performed to determine the ion beam divergence of an electron-bombardment ion thruster as a function of grid geometry changes. The results show that, to a good approximation, each geometrical grid parameter independently affects one aspect of grid set performance. These observations are used to develop a graphical technique for predicting the ion beam divergence of an arbitrary ion source and grid geometry combination. The usefulness of this technique is demonstrated by comparing predicted ion beam divergence of the 30-cm diameter Engineering Model ion thruster with independent experimental determinations. Good agreement is shown between predicted and experimental results.

Aston, G.↗

DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On the Analysis of the Tin-Inside-H 3 S Mössbauer Experiment

Here, a simple analysis is presented of the particular experiment used to prove the bulk nature of very-high-Tc superconductivity in H 3 S compound under ultra-high pressure. In the experiment, an internal magnetic field was sensed by the synchrotron Mössbauer spectroscopy in tin placed inside the H 3 S sample. The experiment showed peculiar anisotropy with respect to the direction of the applied field at first sight. By considering actual experimental geometries and parameters of the experiment, we show that this particular observation is consistent with the expectations for a regular type-II superconductor with Meissner expulsion and pinning.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Simulation of mixed-mode fracture using the combined finite–discrete element method

It has been shown experimentally that under mixed tensile and compressive stress states, a corresponding mixed-mode fracture will occur. Here, the formation of mixed-mode fractures is investigated using the combined finite–discrete element method. A series of simulations with confining pressures ranging from 7.5 to 150 MPa generate a spectrum of mixed-mode failure conditions. These stress states at failure span the transition from the tensile to compressive failure. The models reproduce previous experiments on Carrara marble using a dog-bone geometry, and a comparison shows good qualitative agreement with the experimental observations. This paper demonstrates that mixed-mode fracture can be captured via numerical simulations and identifies areas where further research is required to better understand mixed-mode fracture processes.

42 ENGINEERING↗

DOE OSTI2021

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

The performance of lithium-ion batteries (LIB) using organic electrolytes strongly depends on the formation of a stable solid electrolyte interphase (SEI) film. Elucidating the dynamic evolution and spatial composition of the SEI can be very useful to study the stability of SEI components and help optimize the formation cycles of LIB. We propose a classical molecular dynamics simulation protocol for predicting the first stages of SEI formation using a reaction method involving the decomposition of EC and LiPF 6 molecules in the electrolyte. We accelerate the formation of SEI components near the anode surface by increasing the probability of reactions, implemented through a geometry matching scheme, followed by a force-field reconfiguration. We observe the formation of gases (C 2 H 4 ), inorganic (Li 2 CO 3 and LiF) and organic (LEDC) components. Finally, this protocol shows promise to be able to evaluate the effects of varying electrolyte compositions and additives on SEI layer structure and composition.

25 ENERGY STORAGE↗

DOE OSTI2021

Anisotropic Resonant X-ray Diffraction of a Conjugated Polymer at the Sulfur K-Edge

The planar, aromatic nature of the backbone of conjugated polymers endows them with anisotropic properties. Here we show that the resonant X-ray diffraction of a sulfur-containing semicrystalline conjugated polymer at the sulfur K-edge is highly anisotropic, with strong modulation of diffracted intensity depending upon the relative orientation of the polarization of the incident beam with respect to the diffracting crystal planes. Through determination of the anisotropic resonant scattering factors, we can spectroscopically reproduce the observed resonant anisotropic scattering effects based on a proposed unit cell geometry for the polymer.

36 MATERIALS SCIENCE↗