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At least 271 records · Page 15

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DOE OSTI2020

Protein kinase A in the neutron beam: Insights for catalysis from directly observing protons

Protein kinases transmit chemical signals by phosphorylating substrate proteins, thus regulating a multitude of cellular processes. cAMP-dependent protein kinase (PKA), a prototypical enzyme for the whole kinase family, has been the focus of research for several decades, however, the details of the chemical mechanism of phosphoryl group transfer have remained unknown. We used neutron crystallography to map key proton sites and hydrogen bonding interactions in the PKA catalytic subunit (PKAc) in a product complex containing adenosine diphosphate (ADP) and the phosphorylated high affinity protein kinase substrate (pPKS) peptide. To improve neutron diffraction, we deuterated PKAc allowing us to use very small crystals. In the product complex, the phosphoryl group of pPKS is protonated whereas the catalytic Asp166 is not. H/D exchange analysis of the main-chain amides and comparison with the NMR analysis of PKAc with inhibitor peptide complex revealed exchangeable amides that may distinguish the catalytic and inhibited states.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Direct imaging of electron transfer and its influence on superconducting pairing at FeSe/SrTiO 3 interface

The exact mechanism responsible for the significant enhancement of the superconducting transition temperature (T c ) of monolayer iron selenide (FeSe) films on SrTiO 3 (STO) over that of bulk FeSe is an open issue. We present the results of a coordinated study of electrical transport, low temperature electron energy-loss spectroscopy (EELS), and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) measurements on FeSe/STO films of different thicknesses. HAADF-STEM imaging together with EELS mapping across the FeSe/STO interface shows direct evidence of electrons transferred from STO to the FeSe layer. The transferred electrons were found to accumulate within the first two atomic layers of the FeSe films near the STO substrate. An additional Se layer is also resolved to reside between the FeSe film and the TiO x -terminated STO substrate. Our transport results found that a positive backgate applied from STO is particularly effective in enhancing T c of the films while minimally changing the carrier density. Furthermore, this increase in T c is due to the positive backgate that “pulls” the transferred electrons in FeSe films closer to the interface and thus enhances their coupling to interfacial phonons and also the electron-electron interaction within FeSe films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Automated remote sensing tools to counter illicit maritime activity: vessel detection, bathymetry and topography from WorldView imagery

Illicit maritime activity, such as piracy and smuggling, is a global issue that often occurs in areas where interdiction authorities are sparse, ground-based monitoring technologies like radar lack range and coverage, and dark vessels abound. Our objective was to assess vessel congregation patterns, identify likely beaching areas based on terrain maps, and use them to narrow the search for potential smuggling transfer and overland routes in a specific region along the Puntland coast of Somalia. To accomplish this goal, we developed automated protocols applied to WorldView satellite imagery for (1) vessel detection and size classification, (2) shallow-water bathymetric characterization, and (3) coastal topography mapping. Utilizing a single sensor for vessel detection and topographic and bathymetric extraction at high spatial resolution and at a high re-visit rate provides a simplification to near-shore characterization for monitoring purposes. The extracted topography and bathymetry are then presented as a single, comprehensive perspective of a coastal region. The vessel-detection algorithm identified all vessels larger than approximately 15 metres in length (35 of 35), but misidentified six artefacts (i.e. false positives), resulting in an overall accuracy of 85%. The combined vessel and terrain maps facilitated the identification of a potential beaching and overland transportation route location.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

NASA NTRS1974

The use of color infrared photography for wetlands assessment

A study was undertaken of Pointe Mouillee Marsh, located on Lake Erie, to assess shoreline erosion and to inventory and evaluate adjacent land as potential replacement for areas lost to erosion, and to provide better data sources for management decisions. The results of the study were: (1) Evaluation of low altitude oblique photography was useful in determining specifications of operational mission requirements; (2) Accurate base map revisions, reflecting shoreline erosion, were made using aerial photography and a Zoom Transfer Scope; (3) An aerial land cover inventory provided data necessary for the selection of adjacent lands suitable for marshland development; (4) A detailed inventory of vegetative communities (mapped from CIR), was made for management decisions; and (5) A carefully selected and well laid-out transect was a key asset to photo interpretation and analysis of vegetation.

Enslin, W. R.↗

NASA NTRS1992

Mars: Correcting surface albedo observations for effects of atmospheric dust loading

We have developed a radiative transfer model which allows the effects of atmospheric dust loading on surface albedo to be investigated. This model incorporates atmospheric dust opacity, the single scattering albedo and particle phase function of atmospheric dust, the bidirectional reflectance of the surface, and variable lighting and viewing geometry. The most recent dust particle properties are utilized. The spatial and temporal variability of atmospheric opacity (Tan) strongly influences the radiative transfer modelling results. We are currently using the approach described to determine Tan for IRTM mapping sequences of selected regions. This approach allows Tan to be determined at the highest spatial and temporal resolution supported by the IRTM data. Applying the radiative transfer modelling and determination of Tan described, IRTM visual brightness observations can be corrected for the effects of atmospheric dust loading a variety of locations and times. This approach allows maps of 'dust-corrected surface albedo' to be constructed for selected regions. Information on the variability of surface albedo and the amount of dust deposition/erosion related to such variability results. To date, this study indicates that atmospheric dust loading has a significant effect on observations of surface albedo, amounting to albedo corrections of as much as several tens of percent. This correction is not constant or linear, but depends upon surface albedo, viewing and lighting geometry, the dust and surface phase functions, and the atmospheric opacity. It is clear that the quantitative study of surface albedo, especially where small variations in observed albedo are important (such as photometric analyses), needs to account for the effects of the atmospheric dust loading. Maps of 'dust-corrected surface albedo' will be presented for a number of regions.

Lee, S. W.↗

NASA NTRS1991

Use of high spectral resolution airborne visible/infrared imaging spectrometer data for geologic mapping: An overview

Specific examples of the use of AVIRIS (Airborne Visible/Infrared Imaging Spectrometer) high spectral resolution data for mapping, alteration related to ore deposition and to hydrocarbon seepage, and alluvial fans are presented. Correction for atmospheric effects was performed using flat field correction, log residuals, and radiative transfer modeling. Minerals of interest (alunite, kaolinite, gypsum, carbonate iron oxides, etc.) were mapped based upon the wavelength position, depth and width of characteristic absorption features. Results were checked by comparing to existing maps, results from other sensors (Thematic Mapper (TM) and TIMS (Thermal Infrared Multispectral Scanner)), and laboratory spectra of samples collected in the field. Alteration minerals were identified and mapped. The signal to noise ratio of acquired AVIRIS data, long to 2.0 microns, was insufficient to map minerals of interest.

Carrere, Veronique↗

NASA NTRS2002

TOMS UV Algorithm: Problems and Enhancements

Satellite instruments provide global maps of surface ultraviolet (UV) irradiance by combining backscattered radiance measurements with radiative transfer models. The models are limited by uncertainties in input parameters of the atmosphere and the surface. We evaluate the effects of possible enhancements of the current Total Ozone Mapping Spectrometer (TOMS) surface UV irradiance algorithm focusing on effects of diurnal variation of cloudiness and improved treatment of snow/ice. The emphasis is on comparison between the results of the current (version 1) TOMS UV algorithm and each of the changes proposed. We evaluate different approaches for improved treatment of pixel average cloud attenuation, with and without snow/ice on the ground. In addition to treating clouds based only on the measurements at the local time of the TOMS observations, the results from other satellites and weather assimilation models can be used to estimate attenuation of the incident UV irradiance throughout the day. A new method is proposed to obtain a more realistic treatment of snow covered terrain. The method is based on a statistical relation between UV reflectivity and snow depth. The new method reduced the bias between the TOMS UV estimations and ground-based UV measurements for snow periods. The improved (version 2) algorithm will be applied to re-process the existing TOMS UV data record (since 1978) and to the future satellite sensors (e.g., Quik/TOMS, GOME, OMI on EOS/Aura and Triana/EPIC).

Krotkov, Nickolay↗

DOE OSTI2016

Online Magnetic Resonance Image Guided Adaptive Radiation Therapy: First Clinical Applications

Purpose: To demonstrate the feasibility of online adaptive magnetic resonance (MR) image guided radiation therapy (MR-IGRT) through reporting of our initial clinical experience and workflow considerations. Methods and Materials: The first clinically deployed online adaptive MR-IGRT system consisted of a split 0.35T MR scanner straddling a ring gantry with 3 multileaf collimator-equipped {sup 60}Co heads. The unit is supported by a Monte Carlo–based treatment planning system that allows real-time adaptive planning with the patient on the table. All patients undergo computed tomography and MR imaging (MRI) simulation for initial treatment planning. A volumetric MRI scan is acquired for each patient at the daily treatment setup. Deformable registration is performed using the planning computed tomography data set, which allows for the transfer of the initial contours and the electron density map to the daily MRI scan. The deformed electron density map is then used to recalculate the original plan on the daily MRI scan for physician evaluation. Recontouring and plan reoptimization are performed when required, and patient-specific quality assurance (QA) is performed using an independent in-house software system. Results: The first online adaptive MR-IGRT treatments consisted of 5 patients with abdominopelvic malignancies. The clinical setting included neoadjuvant colorectal (n=3), unresectable gastric (n=1), and unresectable pheochromocytoma (n=1). Recontouring and reoptimization were deemed necessary for 3 of 5 patients, and the initial plan was deemed sufficient for 2 of the 5 patients. The reasons for plan adaptation included tumor progression or regression and a change in small bowel anatomy. In a subsequently expanded cohort of 170 fractions (20 patients), 52 fractions (30.6%) were reoptimized online, and 92 fractions (54.1%) were treated with an online-adapted or previously adapted plan. The median time for recontouring, reoptimization, and QA was 26 minutes. Conclusion: Online adaptive MR-IGRT has been successfully implemented with planning and QA workflow suitable for routine clinical application. Clinical trials are in development to formally evaluate adaptive treatments for a variety of disease sites.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2016

Magnetic Resonance Image Guided Radiation Therapy for External Beam Accelerated Partial-Breast Irradiation: Evaluation of Delivered Dose and Intrafractional Cavity Motion

Purpose: To use magnetic resonance image guided radiation therapy (MR-IGRT) for accelerated partial-breast irradiation (APBI) to (1) determine intrafractional motion of the breast surgical cavity; and (2) assess delivered dose versus planned dose. Methods and Materials: Thirty women with breast cancer (stages 0-I) who underwent breast-conserving surgery were enrolled in a prospective registry evaluating APBI using a 0.35-T MR-IGRT system. Clinical target volume was defined as the surgical cavity plus a 1-cm margin (excluding chest wall, pectoral muscles, and 5 mm from skin). No additional margin was added for the planning target volume (PTV). A volumetric MR image was acquired before each fraction, and patients were set up to the surgical cavity as visualized on MR imaging. To determine the delivered dose for each fraction, the electron density map and contours from the computed tomography simulation were transferred to the pretreatment MR image via rigid registration. Intrafractional motion of the surgical cavity was determined by applying a tracking algorithm to the cavity contour as visualized on cine MR. Results: Median PTV volume was reduced by 52% when using no PTV margin compared with a 1-cm PTV margin used conventionally. The mean (± standard deviation) difference between planned and delivered dose to the PTV (V95) was 0.6% ± 0.1%. The mean cavity displacement in the anterior–posterior and superior–inferior directions was 0.6 ± 0.4 mm and 0.6 ± 0.3 mm, respectively. The mean margin required for at least 90% of the cavity to be contained by the margin for 90% of the time was 0.7 mm (5th-95th percentile: 0-2.7 mm). Conclusion: Minimal intrafractional motion was observed, and the mean difference between planned and delivered dose was less than 1%. Assessment of efficacy and cosmesis of this MR-guided APBI approach is under way.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Li2[SeC2Se] · 2 NH3: A Crystalline Ammoniate with a-Se-C=C-Se- Dianion

Reaction of Li2C2 with elemental selenium in a molar ratio of 1:2 in liquid ammonia led to the formation of the ammoniate Li2[SeC2Se] ? 2 NH3. Its crystal structure was solved and refined from high-resolution synchrotron powder diffraction data (P21/c, Z = 4). It contains the ?Se-C?C-Se? anion, unprecedented in a crystalline material, whose existence was corroborated by IR/Raman spectra and electronic-structure theory, showing an almost perfect agreement with calculated spectra. Elaborated magnetic-bottle and velocity-map imaging photoelectron spectroscopic investigations show that the ?Se-C?C-Se? radical anion can be transferred to the gas phase, where it was analyzed by NIPE (Negative Ion Photoelectron) and VMI (Velocity-Map Imaging) spectra, which correlate nicely with simulated spectra based on 2?u ? 3Sg – and 2?u ?1Sg + transitions including spin-orbit couplings

Hetzert, Marc↗

DOE OSTI2020

Evaluation of Methods for Causal Discovery in Hydrometeorological Systems

Understanding causal relations is of utmost importance in hydrology and climate research for systems identification, prediction, and understanding systems behavior in a changing climate. Traditionally, researchers in hydrometeorology attempted to study causal questions by conducting controlled experiments using numerical models. This approach, however, in most cases of interest provides uncertain results because the models are approximate representation of the natural system. An alternative approach that has recently drawn significant attention in several fields is to infer causal relations from purely observational data. It possesses several traits to its utility particularly in hydrometeorology due to the rapid accumulation of in situ and remotely sensed data records. The first objective of this study is to present a brief description of four causal discovery methods (Granger causality, Transfer Entropy, graph-based algorithms, and Convergent Cross Mapping) with special emphasis on the assumptions on which they are built. Second, using synthetic data generated from a hydrological model, we assess their performance in retrieving causal information taking into account sensitivity to sample size and presence of noise. Last, we use causal analysis to examine and formulate hypotheses on causal drivers of evapotranspiration in a shrubland region during summer and winter seasons. An interpretation of the hypotheses based on canopy seasonal dynamics and evapotranspiration processes is presented. It is hoped that the results presented here can be useful in guiding researchers studying hydrometeorological systems as to which causal method is most appropriate to the characteristics of the system under study.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Using X-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes

The metal centers in metalloenzymes and molecular catalysts are responsible for the rearrangement of atoms and electrons during complex chemical reactions, and they enable selective pathways of charge and spin transfer, bond breaking/making and the formation of new molecules. Mapping the electronic structural changes at the metal sites during the reactions gives a unique mechanistic insight that has been difficult to obtain to date. The development of X-ray free-electron lasers (XFELs) enables powerful new probes of electronic structure dynamics to advance our understanding of metalloenzymes. The ultrashort, intense and tunable XFEL pulses enable X-ray spectroscopic studies of metalloenzymes, molecular catalysts and chemical reactions, under functional conditions and in real time. In this Technical Review, we describe the current state of the art of X-ray spectroscopy studies at XFELs and highlight some new techniques currently under development. With more XFEL facilities starting operation and more in the planning or construction phase, new capabilities are expected, including high repetition rate, better XFEL pulse control and advanced instrumentation. For the first time, it will be possible to make real-time molecular movies of metalloenzymes and catalysts in solution, while chemical reactions are taking place.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Fluctuating charge-density-wave correlations in the three-band Hubbard model

The high-temperature superconducting cuprates host unidirectional spin- and charge-density-wave orders that can intertwine with superconductivity in nontrivial ways. While the charge components of these stripes have now been observed in nearly all cuprate families, their detailed evolution with doping varies across different materials and at high and low temperatures. We address this problem using nonperturbative determinant quantum Monte Carlo calculations for the three-band Hubbard model. Using an efficient implementation, we can resolve the model’s fluctuating spin and charge modulations and map their evolution as a function of the charge transfer energy and doping. We find that the incommensurability of the charge modulations is decoupled from the spin modulations and decreases with hole doping, consistent with experimental measurements at high temperatures. These findings support the proposal that the high-temperature charge correlations are distinct from the intertwined stripe order observed at low-temperature and in the single-band Hubbard model.

42 ENGINEERING↗

DOE OSTI2013

NEAR-INFRARED DETECTION OF A SUPER-THIN DISK IN NGC 891

We probe the disk structure of the nearby, massive, edge-on spiral galaxy NGC 891 with subarcsecond resolution JHK{sub s}-band images covering {approx} {+-}10 kpc in radius and {+-}5 kpc in height. We measure intrinsic surface brightness (SB) profiles using realistic attenuation corrections constrained from near- and mid-infrared (Spitzer) color maps and three-dimensional Monte Carlo radiative-transfer models. In addition to the well-known thin and thick disks, a super-thin disk with 60-80 pc scale-height-comparable to the star-forming disk of the Milky Way-is visibly evident and required to fit the attenuation-corrected light distribution. Asymmetries in the super-thin disk light profile are indicative of young, hot stars producing regions of excess luminosity and bluer (attenuation-corrected) near-infrared color. To fit the inner regions of NGC 891, these disks must be truncated within {approx}3 kpc, with almost all their luminosity redistributed in a bar-like structure 50% thicker than the thin disk. There appears to be no classical bulge but rather a nuclear continuation of the super-thin disk. The super-thin, thin, thick, and bar components contribute roughly 30%, 42%, 13%, and 15% (respectively) to the total K{sub s}-band luminosity. Disk axial ratios (length/height) decrease from 30 to 3 from super-thin to thick components. Both exponential and sech{sup 2} vertical SB profiles fit the data equally well. We find that the super-thin disk is significantly brighter in the K{sub s}-band than typically assumed in integrated spectral energy distribution models of NGC 891: it appears that in these models the excess flux, likely produced by young stars in the super-thin disk, has been mistakenly attributed to the thin disk.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Modelling CN Zeeman effect observations of the envelopes of a low-mass protostellar disc and a massive protostar

We use the POLARIS radiative transfer code to produce simulated circular polarization Zeeman emission maps of the cyanide (CN) J = 1–0 molecular line transition for two types of protostellar envelope magnetohydrodynamic simulations. Our first model is a low-mass disc envelope system (box length L = 200 au), and our second model is the envelope of a massive protostar (L = 104 au) with a protostellar wind and a CN-enhanced outflow shell. We compute the velocity-integrated Stokes I and V, as well as the implied V/I polarization percentage, for each detector pixel location in our simulated emission maps. Our results show that both types of protostellar environments are in principle accessible with current circular polarization instruments, with each containing swaths of envelope area that yield percentage polarizations that exceed the 1.8 percent nominal sensitivity limit for circular polarization experiments with the Atacama Large Millimeter/submillimeter Array. In both systems, high-polarization (≳1.8 percent) pixels tend to lie at an intermediate distance away from the central star and where the line-centre opacity of the CN emission is moderately optically thin (τLC ~ 0.1–1). Furthermore, our computed V/I values scale roughly with the density-weighted mean line-of-sight magnetic field strength, indicating that Zeeman observations can effectively diagnose the strength of envelope-scale magnetic fields. We also find that pixels with large V/I are preferentially co-located where the absolute value of the velocity-integrated V is also large, suggesting that locations with favourable percentage polarization are also favourable in terms of raw signal.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

MO-FG-202-08: Real-Time Monte Carlo-Based Treatment Dose Reconstruction and Monitoring for Radiotherapy

Purpose: This proof-of-concept study is to develop a real-time Monte Carlo (MC) based treatment-dose reconstruction and monitoring system for radiotherapy, especially for the treatments with complicated delivery, to catch treatment delivery errors at the earliest possible opportunity and interrupt the treatment only when an unacceptable dosimetric deviation from our expectation occurs. Methods: First an offline scheme is launched to pre-calculate the expected dose from the treatment plan, used as ground truth for real-time monitoring later. Then an online scheme with three concurrent threads is launched while treatment delivering, to reconstruct and monitor the patient dose in a temporally resolved fashion in real-time. Thread T1 acquires machine status every 20 ms to calculate and accumulate fluence map (FM). Once our accumulation threshold is reached, T1 transfers the FM to T2 for dose reconstruction ad starts to accumulate a new FM. A GPU-based MC dose calculation is performed on T2 when MC dose engine is ready and a new FM is available. The reconstructed instantaneous dose is directed to T3 for dose accumulation and real-time visualization. Multiple dose metrics (e.g. maximum and mean dose for targets and organs) are calculated from the current accumulated dose and compared with the pre-calculated expected values. Once the discrepancies go beyond our tolerance, an error message will be send to interrupt the treatment delivery. Results: A VMAT Head-and-neck patient case was used to test the performance of our system. Real-time machine status acquisition was simulated here. The differences between the actual dose metrics and the expected ones were 0.06%–0.36%, indicating an accurate delivery. ∼10Hz frequency of dose reconstruction and monitoring was achieved, with 287.94s online computation time compared to 287.84s treatment delivery time. Conclusion: Our study has demonstrated the feasibility of computing a dose distribution in a temporally resolved fashion in real-time and quantitatively and dosimetrically monitoring the treatment delivery.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

DOE Robotic and Remote Systems Assistance to the Government of Japan

At the request of the Government of Japan, DOE did a complex wide survey of available remotely operated and robotic systems to assist in the initial assessment of the damage to the Fukushima Daiichi reactors following an earthquake and subsequent tsunami. As a result several radiation hardened cameras and a Talon robot were identified as systems that could immediately assist in the effort and were subsequently sent to Japan. These systems were transferred to the Government of Japan and used to map radiation levels surrounding the damaged facilities. This report describes the equipment, its use, data collected, and lessons learned from the experience.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Data Files for P. Mai et al., "Fluctuating charge-density-wave correlations in the three-band Hubbard model" (2024)

cuprates↗