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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Validation of the Community Land Model Version 5 over the Contiguous United States (CONUS) using in situ and remote sensing data sets

The Community Land Model (CLM) is an effective tool to simulate the biophysical and biogeochemical processes and their interactions with the atmosphere. Although CLM Version 5 (CLM5) constitutes various updates in these processes, its performance in simulating energy, water and carbon cycles over the Contiguous United States (CONUS) at scales which land surface changes and hydrometeorological and hydroclimatological applications are more locally relevant is yet to be assessed. In this study, we conducted three simulations at 0.125? during 1979-2018 over the CONUS using different configurations of CLM, namely CLM5-biogeochemistry (CLM5BGC), CLM4.5BGC, and CLM5-satellite phenology (CLM5SP). We validated and compared their simulations against multiple remote-sensed and in-situ datasets. Overall, the parametric and structural updates (e.g., carbon cost for nitrogen uptake, variable soil thickness, dry surface layer) in CLM5 improve its ability in capturing terrestrial biogeochemical dynamics. The low evapotranspiration in CLM5BGC is associated with biases in simulating vegetation phenological characteristics rather than soil water limitations. The mismatch between CLM5BGC-simulated peak leaf area index and reference data can be attributed to CLM5BGC's inability in simulating phenology of trees and grasses. The differences between CLM-simulated irrigation and reference estimates can be attributed to differences between processes represented in models and in reality, and uncertainties in input and validation datasets. Evaluation against observations at small catchments suggest that hydrologic parameters needed to be calibrated to improve simulations of runoff, especially subsurface runoff. Additional efforts are needed to incorporate spatially-distributed plant phenology and physiology parameters and regional-specific agricultural management practices (e.g., planting, harvest).

Cheng, Yanyan↗
DOE OSTI2021

4D Proxy Imaging of Fracture Dilation and Stress Shadowing Using Electrical Resistivity Tomography During High Pressure Injections into a Dense Rock Formation

Fluid flow through fractured rock systems is governed in large part by the distribution, interconnectivity, and size of fracture apertures. In-situ stress is one of the primary factors controlling fracture aperture, and one that is altered significantly during high-pressure fluid injections or extractions. Interactions between stress, pore pressure, aperture, and fluid flow can result in complex and evolving poroelastic behavior with significant implications regarding the predictability and risk of developing and managing deep subsurface reservoirs (geothermal, fossil energy, and geologic carbon sequestration). In saturated crystalline rocks, bulk electrical conductivity is highly sensitive to porosity, and therefore to fracture aperture size and distribution. We demonstrate the use of time-lapse 3D electrical resistivity tomography for remotely monitoring stress induced changes in aperture distribution during high pressure injections into a fractured rock system at a scale of tens of meters. Results reveal a complex and continuously evolving stress field involving aperture dilations in the natural fracture system and aperture contractions in adjacent zones of shadow stress. Results provide information about the spatiotemporal changes in the system behavior and point to the potential of electrical imaging for autonomously and remotely monitoring evolving stress conditions by proxy through changes in bulk electrical conductivity.

electrical resisitivity tomography, stress, 4D Tim↗
DOE OSTI2022

Spectral control of nonclassical light pulses using an integrated thin-film lithium niobate modulator

Abstract Manipulating the frequency and bandwidth of nonclassical light is essential for implementing frequency-encoded/multiplexed quantum computation, communication, and networking protocols, and for bridging spectral mismatch among various quantum systems. However, quantum spectral control requires a strong nonlinearity mediated by light, microwave, or acoustics, which is challenging to realize with high efficiency, low noise, and on an integrated chip. Here, we demonstrate both frequency shifting and bandwidth compression of heralded single-photon pulses using an integrated thin-film lithium niobate (TFLN) phase modulator. We achieve record-high electro-optic frequency shearing of telecom single photons over terahertz range (±641 GHz or ±5.2 nm), enabling high visibility quantum interference between frequency-nondegenerate photon pairs. We further operate the modulator as a time lens and demonstrate over eighteen-fold (6.55 nm to 0.35 nm) bandwidth compression of single photons. Our results showcase the viability and promise of on-chip quantum spectral control for scalable photonic quantum information processing.

Optics↗
DOE OSTI2025

Decoding substance use disorder severity from clinical notes using a large language model

Substance use disorder (SUD) poses a major concern due to its detrimental effects on health and society. SUD identification and treatment depend on a variety of factors such as severity, co-determinants (e.g., withdrawal symptoms), and social determinants of health. Existing diagnostic coding systems used by insurance providers, like the International Classification of Diseases (ICD-10), lack granularity for certain diagnoses, but American clinicians will add this granularity (as that found within the Diagnostic and Statistical Manual of Mental Disorders classification or DSM-5) as supplemental unstructured text in clinical notes. Traditional natural language processing (NLP) methods face limitations in accurately parsing such diverse clinical language. Large language models (LLMs) offer promise in overcoming these challenges by adapting to diverse language patterns. This study investigates the application of LLMs for extracting severity-related information for various SUD diagnoses from clinical notes. We propose a workflow employing zero-shot learning of LLMs with carefully crafted prompts and post-processing techniques. Through experimentation with Flan-T5, an open-source LLM, we demonstrate its superior recall compared to the rule-based approach. Focusing on 11 categories of SUD diagnoses, we show the effectiveness of LLMs in extracting severity information, contributing to improved risk assessment and treatment planning for SUD patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Photoinduced electron transfer from rylenediimide radical anions and dianions to Re(bpy)(CO) 3 using red and near-infrared light

A major goal of artificial photosynthesis research is photosensitizing highly reducing metal centers using as much as possible of the solar spectrum reaching Earth's surface. The radical anions and dianions of rylenediimide (RDI) dyes, which absorb at wavelengths as long as 950 nm, are powerful photoreductants with excited state oxidation potentials that rival or exceed those of organometallic chromophores. These dyes have been previously incorporated into all-organic donor–acceptor systems, but have not yet been shown to reduce organometallic centers. This study describes a set of dyads in which perylenediimide (PDI) or naphthalenediimide (NDI) chromophores are attached to Re(bpy)(CO) 3 through either the bipyridine ligand or more directly to the Re center via a pyridine ligand. The chromophores are reduced with a mild reducing agent, after which excitation with long-wavelength red or near-infrared light leads to reduction of the Re complex. The kinetics of electron transfer from the photoexcited anions to the Re complex are monitored using transient visible/near-IR and mid-IR spectroscopy, complemented by theoretical spectroscopic assignments. The photo-driven charge shift from the reduced PDI or NDI to the complex occurs in picoseconds regardless of whether PDI or NDI is attached to the bipyridine or to the Re center, but back electron transfer is found to be three orders of magnitude slower with the chromophore attached to the Re center. These results will inform the design of future catalytic systems that incorporate RDI anions as chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Alkaline earth ion exchange study in pure silica LTA zeolites using periodic first-principles calculations

Experiments show that Zeolites, such as Linde Type A (LTA), are promising materials for radioactive decontamination processes. In this work, the thermodynamic properties associated with alkaline earth ion (Ca2+, Sr2+ and Ba2+) exchange in pure silica LTA was studied using periodic first-principles calculations. The adsorption energies of alkaline earth ions compared with that of Na+ were investigated. The driving force for the alkaline earth exchange and related isotherms were calculated, and analyzed as a function of the electron chemical potential. The results demonstrate that Na+ in a pure silica LTA can completely be removed by Ba2+ and almost completely be removed by Sr2+ from a stream, but cannot be effectively exchanged by Ca2+. We also showed that electron-donating dopants should suppress the Sr2+ and Ba2+ ion exchange, and that there is a substantial preference for incorporating Ba2+ over Sr2+. Lastly, the substantial difference between the adsorption energies of the ions in an assumed vacuum and those computed in water suggests that a solvation model is needed for accurate representation of ion adsorption in an LTA zeolite.

Kocevski, Vancho↗
DOE OSTI2020

A spot test for determination of residual TBA levels in 18 F-radiotracers for human use using Dragendorff reagent

When utilizing [ 18 F]tetrabutylammonium fluoride ([ 18 F]TBAF) in the synthesis of 18 F-labeled radiotracers for clinical positron emission tomography (PET) imaging, it is necessary to confirm that residual TBA levels in formulated doses do not exceed established specifications (≤2.6 mg per patient dose). Historically this has been accomplished using HPLC, but this is time consuming for short-lived PET radiotracers and limited by the need for expensive equipment. This motivated us to introduce a TLC spot test for determining residual TBA, and we have developed a new method which employs the Dragendorff reagent. Herein we report details of the TLC method and use it to quantify residual TBA in different formulations of 6-[ 18 F]fluoro-DOPA.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Performance improvements of wavelength-shifting-fiber neutron detectors using high-resolution positioning algorithms

On the basis of FluoroBancroft linear-algebraic method [S.B. Andersson, Opt. Exp. 16, 18714 (2008)] three highly-resolved positioning methods were proposed for wavelength-shifting fiber (WLSF) neutron detectors. Using a Gaussian or exponential-decay light-response function (LRF), the non-linear relation of photon-number profiles vs. x-pixels was linearized and neutron positions were determined. The proposed algorithms give an average 0.03-0.08 pixel position error, much smaller than that (0.29 pixel) from a traditional maximum photon algorithm (MPA). The new algorithms result in better detector uniformity, less position misassignment (ghosting), better spatial resolution, and an equivalent or better instrument resolution in powder diffraction than the MPA. Moreover, these characters will facilitate broader applications of WLSF detectors at time-of-flight neutron powder diffraction beamlines, including single-crystal diffraction and texture analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mitigating the impact of hohlraum asymmetries in National Ignition Facility implosions using capsule shims

Here, current indirect drive implosion experiments on the National Ignition Facility (NIF) are believed to be strongly impacted by long wavelength perturbations driven by asymmetries in the hohlraum x-ray flux. To address this perturbation source, active efforts are underway to develop modified hohlraum designs with reduced asymmetry imprint. An alternative strategy, however, is to modify the capsule design to be more resilient to a given amount of hohlraum asymmetry. In particular, the capsule may be deliberately misshaped, or “shimmed,” so as to counteract the expected asymmetries from the hohlraum. Here, the efficacy of capsule shimming to correct the asymmetries in two recent NIF implosion experiments is assessed using two-dimensional radiation hydrodynamics simulations. Despite the highly time-dependent character of the asymmetries and the high convergence ratios of these implosions, simulations suggest that shims could be highly effective at counteracting current asymmetries and result in factors of a few enhancements in neutron yields. For higher compression designs, the yield improvement could be even greater.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

High resolution x-ray Thomson scattering measurements from cryogenic hydrogen jets using the linac coherent light source

We present the first spectrally resolved measurements of x-rays scattered from cryogenic hydrogen jets in the single photon counting limit. The 120 Hz capabilities of the LCLS, together with a novel hydrogen jet design [J. B. Kim et al., Rev. Sci. Instrum. (these proceedings)], allow for the ability to record a near background free spectrum. Such high-dynamic-range x-ray scattering measurements enable a platform to study ultra-fast, laser-driven, heating dynamics of hydrogen plasmas. This measurement has been achieved using two highly annealed pyrolytic graphite crystal spectrometers to spectrally resolve 5.5 keV x-rays elastically and inelastically scattered from cryogenic hydrogen and focused on Cornell-SLAC pixel array detectors [S. Herrmann et al., Nucl. Instrum. Methods Phys. Res., Sect. A 718, 550 (2013)].

43 PARTICLE ACCELERATORS↗